├── CHARGE_DAT ├── LICENSE ├── MOLECULES_wOPLSAA.csv ├── NEGETIVE_CHARGED_MOLECULES ├── M_878.zip └── M_887.zip ├── NEUTRAL_MOLECULES ├── M_10008.zip ├── M_10041.zip ├── M_101194.zip ├── M_1031.zip ├── M_1032.zip ├── M_10352.zip ├── M_10390.zip ├── M_10422.zip ├── M_1044.zip ├── M_1048.zip ├── M_1049.zip ├── M_1068.zip ├── M_10784.zip ├── M_10824.zip ├── M_10869.zip ├── M_10871.zip ├── M_10873.zip ├── M_10888024.zip ├── M_10899.zip ├── M_10900.zip ├── M_10903.zip ├── M_10907.zip ├── M_10908.zip ├── M_10952.zip ├── M_10975514.zip ├── M_10977.zip ├── M_10994.zip ├── M_11.zip ├── M_11006.zip ├── M_11008.zip ├── M_1105.zip ├── M_1110.zip ├── M_11124.zip ├── M_11240.zip ├── M_11334.zip ├── M_1135.zip ├── M_11364.zip ├── M_1140.zip ├── M_11416.zip ├── M_11423741.zip ├── M_11439.zip ├── M_1146.zip ├── M_11487.zip ├── M_11523.zip ├── M_11575.zip ├── M_11635.zip ├── M_11657.zip ├── M_11679.zip ├── M_11723.zip ├── M_1174.zip ├── M_1176.zip ├── M_11795.zip ├── M_11855.zip ├── M_11916.zip ├── M_11934.zip ├── M_11954.zip ├── M_12014.zip ├── M_12021.zip ├── M_121008116.zip ├── M_12141.zip ├── M_12155.zip ├── M_12180.zip ├── M_12219.zip ├── M_12220.zip ├── M_12223.zip ├── M_12230.zip ├── M_12232.zip ├── M_12248.zip ├── M_12291.zip ├── M_12309.zip ├── M_12319.zip ├── M_12403.zip ├── M_12405.zip ├── M_12407.zip ├── M_12408.zip ├── M_12410.zip ├── M_12411.zip ├── M_12426.zip ├── M_12535.zip ├── M_12585.zip ├── M_12592.zip ├── M_126.zip ├── M_12675.zip ├── M_12720.zip ├── M_12956.zip ├── M_13019.zip ├── M_1302.zip ├── M_13065.zip ├── M_1318.zip ├── M_13182523.zip ├── M_13202.zip ├── M_13229.zip ├── M_13369.zip ├── M_13387.zip ├── M_13521790.zip ├── M_13601.zip ├── M_13607.zip ├── M_13623938.zip ├── M_13651.zip ├── M_136511.zip ├── M_136538.zip ├── M_13654.zip ├── M_136879.zip ├── M_137075.zip ├── M_137492.zip ├── M_137730.zip ├── M_138143.zip ├── M_138165.zip ├── M_138219.zip ├── M_138400.zip ├── M_13886.zip ├── M_13887.zip ├── M_1390.zip ├── M_140726.zip ├── M_141806.zip ├── M_141892.zip ├── M_14417041.zip ├── M_14516.zip ├── M_15114.zip ├── M_15263.zip ├── M_1531644.zip ├── M_15319.zip ├── M_15367.zip ├── M_15542.zip ├── M_15556967.zip ├── M_1567.zip ├── M_16295.zip ├── M_16308.zip ├── M_16695.zip ├── M_174.zip ├── M_176.zip ├── M_177.zip ├── M_178.zip ├── M_180.zip ├── M_18369.zip ├── M_190.zip ├── M_19089.zip ├── M_196.zip ├── M_1983.zip ├── M_1990.zip ├── M_20038.zip ├── M_200991.zip ├── M_206.zip ├── M_209257.zip ├── M_2108.zip ├── M_211143.zip ├── M_21238874.zip ├── M_21304333.zip ├── M_219535.zip ├── M_221523.zip ├── M_22686.zip ├── M_23057.zip ├── M_2331.zip ├── M_240.zip ├── M_241.zip ├── M_243.zip ├── M_244.zip ├── M_248758.zip ├── M_261.zip ├── M_263.zip ├── M_264.zip ├── M_26519.zip ├── M_283322.zip ├── M_284.zip ├── M_28557.zip ├── M_2879.zip ├── M_297.zip ├── M_300.zip ├── M_304.zip ├── M_31229.zip ├── M_31254.zip ├── M_31261.zip ├── M_31268.zip ├── M_312683.zip ├── M_31275.zip ├── M_31374.zip ├── M_31386.zip ├── M_320761.zip ├── M_3283.zip ├── M_3301.zip ├── M_33643.zip ├── M_338.zip ├── M_356.zip ├── M_3672.zip ├── M_3776.zip ├── M_440918.zip ├── M_4684.zip ├── M_4754.zip ├── M_4837.zip ├── M_5054.zip ├── M_518802.zip ├── M_519304.zip ├── M_519363.zip ├── M_522696.zip ├── M_5237.zip ├── M_5240.zip ├── M_527.zip ├── M_527038.zip ├── M_527341.zip ├── M_529446.zip ├── M_53167.zip ├── M_5324110.zip ├── M_534965.zip ├── M_535028.zip ├── M_53712034.zip ├── M_53927953.zip ├── M_561155.zip ├── M_564931.zip ├── M_575753.zip ├── M_58024934.zip ├── M_5899.zip ├── M_597.zip ├── M_6054.zip ├── M_605866.zip ├── M_607699.zip ├── M_61134.zip ├── M_6115.zip ├── M_6184.zip ├── M_6213.zip ├── M_6227.zip ├── M_6228.zip ├── M_62324.zip ├── M_62339.zip ├── M_6276.zip ├── M_6318.zip ├── M_6324.zip ├── M_6325.zip ├── M_6329.zip ├── M_6334.zip ├── M_6337.zip ├── M_6340.zip ├── M_6341.zip ├── M_6343.zip ├── M_6351.zip ├── M_6375.zip ├── M_6386.zip ├── M_6396.zip ├── M_6403.zip ├── M_640452.zip ├── M_6409.zip ├── M_64151.zip ├── M_6422.zip ├── M_6431.zip ├── M_6556.zip ├── M_6557.zip ├── M_6569.zip ├── M_6570.zip ├── M_6575.zip ├── M_6579.zip ├── M_6581.zip ├── M_6582.zip ├── M_6584.zip ├── M_6587.zip ├── M_6589.zip ├── M_66185.zip ├── M_6736.zip ├── M_674.zip ├── M_67828.zip ├── M_67849.zip ├── M_679.zip ├── M_67937.zip ├── M_68010.zip ├── M_69018.zip ├── M_6908.zip ├── M_6914.zip ├── M_6923.zip ├── M_69257.zip ├── M_69590.zip ├── M_69601.zip ├── M_69834.zip ├── M_69886.zip ├── M_69892.zip ├── M_69972.zip ├── M_700.zip ├── M_7002.zip ├── M_7005.zip ├── M_70112.zip ├── M_702.zip ├── M_70303.zip ├── M_70352.zip ├── M_7043.zip ├── M_70434.zip ├── M_7044.zip ├── M_7047.zip ├── M_7057.zip ├── M_7061.zip ├── M_7095.zip ├── M_7096.zip ├── M_70970.zip ├── M_713.zip ├── M_7150.zip ├── M_7165.zip ├── M_7168.zip ├── M_7189.zip ├── M_7237.zip ├── M_7245.zip ├── M_7247.zip ├── M_7249.zip ├── M_72805.zip ├── M_7282.zip ├── M_72879.zip ├── M_7296.zip ├── M_7302.zip ├── M_7366.zip ├── M_7368.zip ├── M_7370.zip ├── M_7406.zip ├── M_7410.zip ├── M_7416.zip ├── M_74202.zip ├── M_74210.zip ├── M_7423.zip ├── M_74274.zip ├── M_74296.zip ├── M_74458.zip ├── M_74667.zip ├── M_7498.zip ├── M_750.zip ├── M_7500.zip ├── M_7503.zip ├── M_7504.zip ├── M_7505.zip ├── M_7515.zip ├── M_7519.zip ├── M_7580.zip ├── M_7583.zip ├── M_75966.zip ├── M_760.zip ├── M_7612.zip ├── M_762654.zip ├── M_764.zip ├── M_7647.zip ├── M_7657.zip ├── M_7668.zip ├── M_7669.zip ├── M_7670.zip ├── M_7671.zip ├── M_7674.zip ├── M_7681.zip ├── M_7735.zip ├── M_77726.zip ├── M_778847.zip ├── M_7808.zip ├── M_7812.zip ├── M_7818.zip ├── M_7840.zip ├── M_7843.zip ├── M_7844.zip ├── M_7845.zip ├── M_7846.zip ├── M_7847.zip ├── M_7848.zip ├── M_785.zip ├── M_7852.zip ├── M_7854.zip ├── M_7858.zip ├── M_7860.zip ├── M_7861.zip ├── M_7865.zip ├── M_7892.zip ├── M_78988.zip ├── M_7899.zip ├── M_79059.zip ├── M_7907.zip ├── M_7915.zip ├── M_7924.zip ├── M_795.zip ├── M_7961.zip ├── M_7962.zip ├── M_7964.zip ├── M_7966.zip ├── M_7969.zip ├── M_7972.zip ├── M_798.zip ├── M_7991.zip ├── M_8001.zip ├── M_8003.zip ├── M_8004.zip ├── M_8020.zip ├── M_8021.zip ├── M_8025.zip ├── M_8027.zip ├── M_8029.zip ├── M_8057.zip ├── M_8058.zip ├── M_8059.zip ├── M_8062.zip ├── M_8071.zip ├── M_8076.zip ├── M_8077.zip ├── M_8078.zip ├── M_8079.zip ├── M_8082.zip ├── M_8083.zip ├── M_8103.zip ├── M_81179.zip ├── M_8129.zip ├── M_8141.zip ├── M_8150.zip ├── M_8182.zip ├── M_8222.zip ├── M_8252.zip ├── M_8254.zip ├── M_840.zip ├── M_8404.zip ├── M_8418.zip ├── M_8434.zip ├── M_8454.zip ├── M_8471.zip ├── M_85085292.zip ├── M_867.zip ├── M_8680.zip ├── M_87170.zip ├── M_8766.zip ├── M_8794.zip ├── M_88359.zip ├── M_8857.zip ├── M_8861.zip ├── M_8882.zip ├── M_8900.zip ├── M_89638.zip ├── M_9033.zip ├── M_904.zip ├── M_91000975.zip ├── M_9233.zip ├── M_9235.zip ├── M_9237.zip ├── M_9238.zip ├── M_9250.zip ├── M_9253.zip ├── M_9254.zip ├── M_9255.zip ├── M_9256.zip ├── M_9259.zip ├── M_9260.zip ├── M_9261.zip ├── M_9262.zip ├── M_9266.zip ├── M_9309.zip ├── M_931.zip ├── M_949.zip ├── M_957.zip ├── M_9591.zip ├── M_9620.zip ├── M_96375.zip ├── M_9638.zip ├── M_9639.zip ├── M_966800.zip ├── M_971.zip ├── M_9732.zip ├── M_9741.zip ├── M_97632.zip ├── M_980.zip ├── M_9805.zip ├── M_995.zip ├── M_996.zip └── M_9998.zip ├── POSITIVE_CHARGED_MOLECULES ├── M_10285776.zip ├── M_199509.zip ├── M_6360.zip ├── M_6367052.zip └── M_86137262.zip ├── README.md └── ZMATS ├── SUM_10008.z ├── SUM_10041.z ├── SUM_101194.z ├── SUM_10285776.z ├── SUM_1031.z ├── SUM_1032.z ├── SUM_10352.z ├── SUM_10390.z ├── SUM_10422.z ├── SUM_1044.z ├── SUM_1048.z ├── SUM_1049.z ├── SUM_1068.z ├── SUM_10784.z ├── SUM_10824.z ├── SUM_10869.z ├── SUM_10871.z ├── SUM_10873.z ├── SUM_10888024.z ├── SUM_10899.z ├── SUM_10900.z ├── SUM_10903.z ├── SUM_10907.z ├── SUM_10908.z ├── SUM_10952.z ├── SUM_10975514.z ├── SUM_10977.z ├── SUM_10994.z ├── SUM_11.z ├── SUM_11006.z ├── SUM_11008.z ├── SUM_1105.z ├── SUM_1110.z ├── SUM_11124.z ├── SUM_11240.z ├── SUM_11334.z ├── SUM_1135.z ├── SUM_11364.z ├── SUM_1140.z ├── SUM_11416.z ├── SUM_11423741.z ├── SUM_11439.z ├── SUM_1146.z ├── SUM_11487.z ├── SUM_11523.z ├── SUM_11575.z ├── SUM_11635.z ├── SUM_11657.z ├── SUM_11679.z ├── SUM_11723.z ├── SUM_1174.z ├── SUM_1176.z ├── SUM_11795.z ├── SUM_11855.z ├── SUM_11916.z ├── SUM_11934.z ├── SUM_11954.z ├── SUM_12014.z ├── SUM_12021.z ├── SUM_121008116.z ├── SUM_12141.z ├── SUM_12144.z ├── SUM_12155.z ├── SUM_12180.z ├── SUM_12219.z ├── SUM_12220.z ├── SUM_12223.z ├── SUM_12230.z ├── SUM_12232.z ├── SUM_12248.z ├── SUM_12291.z ├── SUM_12309.z ├── SUM_12319.z ├── SUM_12403.z ├── SUM_12405.z ├── SUM_12407.z ├── SUM_12408.z ├── SUM_12410.z ├── SUM_12411.z ├── SUM_12426.z ├── SUM_12535.z ├── SUM_12585.z ├── SUM_12592.z ├── SUM_126.z ├── SUM_12675.z ├── SUM_12720.z ├── SUM_12956.z ├── SUM_13016.z ├── SUM_13019.z ├── SUM_1302.z ├── SUM_13065.z ├── SUM_1318.z ├── SUM_13182523.z ├── SUM_13202.z ├── SUM_13229.z ├── SUM_13369.z ├── SUM_13387.z ├── SUM_13407.z ├── SUM_13521790.z ├── SUM_13601.z ├── SUM_13607.z ├── SUM_13623938.z ├── SUM_13651.z ├── SUM_136511.z ├── SUM_136538.z ├── SUM_13654.z ├── SUM_136879.z ├── SUM_137075.z ├── SUM_137492.z ├── SUM_137730.z ├── SUM_138143.z ├── SUM_138165.z ├── SUM_138219.z ├── SUM_138400.z ├── SUM_13886.z ├── SUM_13887.z ├── SUM_1390.z ├── SUM_140726.z ├── SUM_141806.z ├── SUM_141892.z ├── SUM_14417041.z ├── SUM_14516.z ├── SUM_15114.z ├── SUM_15263.z ├── SUM_1531644.z ├── SUM_15319.z ├── SUM_15367.z ├── SUM_15542.z ├── SUM_15556967.z ├── SUM_1567.z ├── SUM_16295.z ├── SUM_16308.z ├── SUM_16695.z ├── SUM_174.z ├── SUM_176.z ├── SUM_177.z ├── SUM_178.z ├── SUM_180.z ├── SUM_18369.z ├── SUM_190.z ├── SUM_19089.z ├── SUM_196.z ├── SUM_1983.z ├── SUM_1990.z ├── SUM_199509.z ├── SUM_20038.z ├── SUM_200991.z ├── SUM_206.z ├── SUM_209257.z ├── SUM_2108.z ├── SUM_211143.z ├── SUM_21238874.z ├── SUM_21304333.z ├── SUM_219535.z ├── SUM_221523.z ├── SUM_22686.z ├── SUM_23057.z ├── SUM_2331.z ├── SUM_240.z ├── SUM_241.z ├── SUM_243.z ├── SUM_244.z ├── SUM_248758.z ├── SUM_261.z ├── SUM_263.z ├── SUM_264.z ├── SUM_26519.z ├── SUM_283322.z ├── SUM_284.z ├── SUM_28557.z ├── SUM_2879.z ├── SUM_297.z ├── SUM_300.z ├── SUM_304.z ├── SUM_31229.z ├── SUM_31254.z ├── SUM_31261.z ├── SUM_31268.z ├── SUM_312683.z ├── SUM_31275.z ├── SUM_31374.z ├── SUM_31386.z ├── SUM_320761.z ├── SUM_3283.z ├── SUM_3301.z ├── SUM_33643.z ├── SUM_338.z ├── SUM_356.z ├── SUM_3672.z ├── SUM_3776.z ├── SUM_440918.z ├── SUM_4684.z ├── SUM_4754.z ├── SUM_4837.z ├── SUM_5054.z ├── SUM_518802.z ├── SUM_519304.z ├── SUM_519363.z ├── SUM_522696.z ├── SUM_5237.z ├── SUM_5240.z ├── SUM_527.z ├── SUM_527038.z ├── SUM_527341.z ├── SUM_529446.z ├── SUM_53167.z ├── SUM_5324110.z ├── SUM_534965.z ├── SUM_535028.z ├── SUM_53712034.z ├── SUM_53927953.z ├── SUM_561155.z ├── SUM_564931.z ├── SUM_573466.z ├── SUM_575753.z ├── SUM_58024934.z ├── SUM_5899.z ├── SUM_597.z ├── SUM_6054.z ├── SUM_605866.z ├── SUM_607699.z ├── SUM_61134.z ├── SUM_6115.z ├── SUM_6184.z ├── SUM_6213.z ├── SUM_6227.z ├── SUM_6228.z ├── SUM_62324.z ├── SUM_62339.z ├── SUM_6276.z ├── SUM_6318.z ├── SUM_6324.z ├── SUM_6325.z ├── SUM_6329.z ├── SUM_6334.z ├── SUM_6337.z ├── SUM_6340.z ├── SUM_6341.z ├── SUM_6343.z ├── SUM_6351.z ├── SUM_6360.z ├── SUM_6367052.z ├── SUM_6375.z ├── SUM_6386.z ├── SUM_6396.z ├── SUM_6403.z ├── SUM_640452.z ├── SUM_6409.z ├── SUM_64151.z ├── SUM_6422.z ├── SUM_6431.z ├── SUM_6556.z ├── SUM_6557.z ├── SUM_6569.z ├── SUM_6570.z ├── SUM_6575.z ├── SUM_6579.z ├── SUM_6581.z ├── SUM_6582.z ├── SUM_6584.z ├── SUM_6587.z ├── SUM_6589.z ├── SUM_66185.z ├── SUM_6736.z ├── SUM_674.z ├── SUM_67828.z ├── SUM_67849.z ├── SUM_679.z ├── SUM_67937.z ├── SUM_68010.z ├── SUM_69018.z ├── SUM_6908.z ├── SUM_6914.z ├── SUM_6923.z ├── SUM_69257.z ├── SUM_69590.z ├── SUM_69601.z ├── SUM_69834.z ├── SUM_69886.z ├── SUM_69892.z ├── SUM_69972.z ├── SUM_700.z ├── SUM_7002.z ├── SUM_7005.z ├── SUM_70112.z ├── SUM_702.z ├── SUM_70303.z ├── SUM_70352.z ├── SUM_7043.z ├── SUM_70434.z ├── SUM_7044.z ├── SUM_7047.z ├── SUM_7057.z ├── SUM_7061.z ├── SUM_7095.z ├── SUM_7096.z ├── SUM_70970.z ├── SUM_713.z ├── SUM_7150.z ├── SUM_7165.z ├── SUM_7168.z ├── SUM_7189.z ├── SUM_7237.z ├── SUM_7245.z ├── SUM_7247.z ├── SUM_7249.z ├── SUM_72805.z ├── SUM_7282.z ├── SUM_72879.z ├── SUM_7296.z ├── SUM_7302.z ├── SUM_7366.z ├── SUM_7368.z ├── SUM_7370.z ├── SUM_7406.z ├── SUM_7410.z ├── SUM_7416.z ├── SUM_74202.z ├── SUM_74210.z ├── SUM_7423.z ├── SUM_74274.z ├── SUM_74296.z ├── SUM_74458.z ├── SUM_74667.z ├── SUM_7498.z ├── SUM_750.z ├── SUM_7500.z ├── SUM_7503.z ├── SUM_7504.z ├── SUM_7505.z ├── SUM_7515.z ├── SUM_7519.z ├── SUM_7520.z ├── SUM_7580.z ├── SUM_7583.z ├── SUM_75966.z ├── SUM_760.z ├── SUM_7612.z ├── SUM_762654.z ├── SUM_764.z ├── SUM_7647.z ├── SUM_7657.z ├── SUM_7668.z ├── SUM_7669.z ├── SUM_7670.z ├── SUM_7671.z ├── SUM_7674.z ├── SUM_7681.z ├── SUM_7735.z ├── SUM_77726.z ├── SUM_778847.z ├── SUM_7808.z ├── SUM_7812.z ├── SUM_7818.z ├── SUM_7840.z ├── SUM_7843.z ├── SUM_7844.z ├── SUM_7845.z ├── SUM_7846.z ├── SUM_7847.z ├── SUM_7848.z ├── SUM_785.z ├── SUM_7852.z ├── SUM_7854.z ├── SUM_7858.z ├── SUM_7860.z ├── SUM_7861.z ├── SUM_7865.z ├── SUM_7892.z ├── SUM_78988.z ├── SUM_7899.z ├── SUM_79059.z ├── SUM_7907.z ├── SUM_7915.z ├── SUM_7924.z ├── SUM_795.z ├── SUM_7961.z ├── SUM_7962.z ├── SUM_7964.z ├── SUM_7966.z ├── SUM_7969.z ├── SUM_7972.z ├── SUM_798.z ├── SUM_7991.z ├── SUM_8001.z ├── SUM_8003.z ├── SUM_8004.z ├── SUM_8020.z ├── SUM_8021.z ├── SUM_8025.z ├── SUM_8027.z ├── SUM_8029.z ├── SUM_8057.z ├── SUM_8058.z ├── SUM_8059.z ├── SUM_8062.z ├── SUM_8071.z ├── SUM_8076.z ├── SUM_8077.z ├── SUM_8078.z ├── SUM_8079.z ├── SUM_8082.z ├── SUM_8083.z ├── SUM_8103.z ├── SUM_81179.z ├── SUM_8129.z ├── SUM_8141.z ├── SUM_8150.z ├── SUM_81540.z ├── SUM_8182.z ├── SUM_8222.z ├── SUM_8252.z ├── SUM_8254.z ├── SUM_840.z ├── SUM_8404.z ├── SUM_8418.z ├── SUM_8434.z ├── SUM_8454.z ├── SUM_8471.z ├── SUM_85085292.z ├── SUM_86137262.z ├── SUM_867.z ├── SUM_8680.z ├── SUM_87170.z ├── SUM_8766.z ├── SUM_878.z ├── SUM_8794.z ├── SUM_88359.z ├── SUM_8857.z ├── SUM_8861.z ├── SUM_887.z ├── SUM_8882.z ├── SUM_8900.z ├── SUM_89638.z ├── SUM_9033.z ├── SUM_904.z ├── SUM_91000975.z ├── SUM_9233.z ├── SUM_9235.z ├── SUM_9237.z ├── SUM_9238.z ├── SUM_9250.z ├── SUM_9253.z ├── SUM_9254.z ├── SUM_9255.z ├── SUM_9256.z ├── SUM_9259.z ├── SUM_9260.z ├── SUM_9261.z ├── SUM_9262.z ├── SUM_9266.z ├── SUM_9309.z ├── SUM_931.z ├── SUM_949.z ├── SUM_957.z ├── SUM_9591.z ├── SUM_9620.z ├── SUM_96375.z ├── SUM_9638.z ├── SUM_9639.z ├── SUM_966800.z ├── SUM_971.z ├── SUM_9732.z ├── SUM_9741.z ├── SUM_97632.z ├── SUM_980.z ├── SUM_9805.z ├── SUM_995.z ├── SUM_996.z ├── SUM_9998.z ├── log ├── optzmat ├── out ├── plt.pdb └── sum /CHARGE_DAT: -------------------------------------------------------------------------------- 1 | M_10285776 2 | M_199509 3 | M_6360 4 | M_6367052 5 | M_86137262 6 | -------------------------------------------------------------------------------- /NEGETIVE_CHARGED_MOLECULES/M_878.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEGETIVE_CHARGED_MOLECULES/M_878.zip -------------------------------------------------------------------------------- /NEGETIVE_CHARGED_MOLECULES/M_887.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEGETIVE_CHARGED_MOLECULES/M_887.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10008.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10008.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10041.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10041.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_101194.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_101194.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1031.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1031.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1032.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1032.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10352.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10352.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10390.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10390.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10422.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10422.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1044.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1044.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1048.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1048.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1049.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1049.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1068.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1068.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10784.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10784.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10824.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10824.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10869.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10869.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10871.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10871.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10873.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10873.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10888024.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10888024.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10899.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10899.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10900.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10900.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10903.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10903.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10907.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10907.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10908.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10908.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10952.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10952.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10975514.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10975514.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10977.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10977.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_10994.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_10994.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11006.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11006.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11008.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11008.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1105.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1105.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1110.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1110.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11124.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11124.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11240.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11240.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11334.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11334.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1135.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1135.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11364.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11364.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1140.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1140.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11416.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11416.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11423741.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11423741.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11439.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11439.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1146.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1146.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11487.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11487.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11523.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11523.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11575.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11575.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11635.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11635.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11657.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11657.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11679.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11679.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11723.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11723.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1174.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1174.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1176.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1176.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11795.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11795.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11855.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11855.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11916.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11916.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11934.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11934.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_11954.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_11954.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12014.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12014.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12021.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12021.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_121008116.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_121008116.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12141.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12141.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12155.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12155.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12180.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12180.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12219.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12219.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12220.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12220.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12223.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12223.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12230.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12230.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12232.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12232.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12248.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12248.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12291.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12291.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12309.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12309.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12319.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12319.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12403.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12403.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12405.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12405.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12407.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12407.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12408.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12408.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12410.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12410.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12411.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12411.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12426.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12426.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12535.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12535.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12585.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12585.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12592.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12592.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_126.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_126.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12675.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12675.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12720.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12720.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_12956.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_12956.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13019.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13019.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1302.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1302.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13065.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13065.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1318.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1318.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13182523.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13182523.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13202.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13202.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13229.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13229.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13369.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13369.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13387.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13387.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13521790.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13521790.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13601.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13601.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13607.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13607.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13623938.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13623938.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13651.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13651.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_136511.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_136511.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_136538.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_136538.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13654.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13654.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_136879.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_136879.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_137075.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_137075.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_137492.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_137492.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_137730.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_137730.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_138143.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_138143.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_138165.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_138165.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_138219.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_138219.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_138400.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_138400.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13886.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13886.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_13887.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_13887.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1390.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1390.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_140726.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_140726.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_141806.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_141806.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_141892.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_141892.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_14417041.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_14417041.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_14516.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_14516.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_15114.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_15114.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_15263.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_15263.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1531644.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1531644.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_15319.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_15319.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_15367.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_15367.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_15542.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_15542.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_15556967.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_15556967.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1567.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1567.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_16295.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_16295.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_16308.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_16308.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_16695.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_16695.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_174.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_174.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_176.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_176.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_177.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_177.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_178.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_178.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_180.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_180.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_18369.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_18369.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_190.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_190.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_19089.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_19089.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_196.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_196.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1983.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1983.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_1990.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_1990.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_20038.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_20038.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_200991.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_200991.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_206.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_206.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_209257.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_209257.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_2108.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_2108.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_211143.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_211143.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_21238874.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_21238874.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_21304333.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_21304333.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_219535.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_219535.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_221523.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_221523.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_22686.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_22686.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_23057.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_23057.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_2331.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_2331.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_240.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_240.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_241.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_241.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_243.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_243.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_244.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_244.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_248758.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_248758.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_261.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_261.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_263.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_263.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_264.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_264.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_26519.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_26519.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_283322.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_283322.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_284.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_284.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_28557.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_28557.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_2879.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_2879.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_297.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_297.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_300.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_300.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_304.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_304.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_31229.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_31229.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_31254.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_31254.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_31261.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_31261.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_31268.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_31268.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_312683.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_312683.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_31275.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_31275.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_31374.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_31374.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_31386.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_31386.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_320761.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_320761.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_3283.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_3283.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_3301.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_3301.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_33643.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_33643.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_338.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_338.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_356.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_356.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_3672.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_3672.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_3776.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_3776.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_440918.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_440918.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_4684.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_4684.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_4754.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_4754.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_4837.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_4837.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_5054.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_5054.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_518802.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_518802.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_519304.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_519304.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_519363.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_519363.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_522696.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_522696.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_5237.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_5237.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_5240.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_5240.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_527.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_527.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_527038.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_527038.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_527341.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_527341.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_529446.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_529446.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_53167.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_53167.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_5324110.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_5324110.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_534965.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_534965.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_535028.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_535028.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_53712034.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_53712034.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_53927953.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_53927953.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_561155.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_561155.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_564931.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_564931.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_575753.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_575753.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_58024934.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_58024934.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_5899.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_5899.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_597.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_597.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6054.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6054.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_605866.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_605866.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_607699.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_607699.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_61134.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_61134.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6115.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6115.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6184.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6184.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6213.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6213.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6227.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6227.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6228.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6228.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_62324.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_62324.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_62339.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_62339.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6276.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6276.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6318.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6318.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6324.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6324.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6325.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6325.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6329.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6329.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6334.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6334.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6337.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6337.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6340.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6340.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6341.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6341.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6343.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6343.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6351.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6351.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6375.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6375.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6386.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6386.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6396.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6396.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6403.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6403.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_640452.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_640452.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6409.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6409.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_64151.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_64151.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6422.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6422.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6431.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6431.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6556.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6556.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6557.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6557.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6569.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6569.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6570.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6570.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6575.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6575.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6579.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6579.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6581.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6581.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6582.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6582.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6584.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6584.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6587.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6587.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6589.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6589.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_66185.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_66185.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6736.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6736.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_674.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_674.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_67828.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_67828.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_67849.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_67849.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_679.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_679.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_67937.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_67937.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_68010.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_68010.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_69018.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_69018.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6908.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6908.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6914.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6914.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_6923.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_6923.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_69257.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_69257.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_69590.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_69590.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_69601.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_69601.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_69834.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_69834.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_69886.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_69886.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_69892.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_69892.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_69972.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_69972.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_700.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_700.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7002.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7002.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7005.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7005.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_70112.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_70112.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_702.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_702.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_70303.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_70303.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_70352.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_70352.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7043.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7043.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_70434.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_70434.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7044.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7044.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7047.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7047.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7057.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7057.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7061.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7061.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7095.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7095.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7096.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7096.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_70970.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_70970.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_713.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_713.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7150.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7150.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7165.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7165.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7168.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7168.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7189.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7189.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7237.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7237.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7245.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7245.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7247.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7247.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7249.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7249.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_72805.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_72805.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7282.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7282.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_72879.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_72879.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7296.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7296.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7302.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7302.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7366.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7366.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7368.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7368.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7370.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7370.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7406.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7406.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7410.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7410.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7416.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7416.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_74202.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_74202.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_74210.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_74210.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7423.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7423.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_74274.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_74274.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_74296.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_74296.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_74458.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_74458.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_74667.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_74667.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7498.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7498.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_750.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_750.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7500.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7500.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7503.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7503.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7504.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7504.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7505.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7505.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7515.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7515.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7519.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7519.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7580.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7580.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7583.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7583.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_75966.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_75966.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_760.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_760.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7612.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7612.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_762654.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_762654.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_764.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_764.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7647.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7647.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7657.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7657.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7668.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7668.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7669.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7669.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7670.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7670.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7671.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7671.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7674.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7674.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7681.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7681.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7735.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7735.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_77726.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_77726.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_778847.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_778847.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7808.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7808.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7812.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7812.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7818.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7818.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7840.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7840.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7843.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7843.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7844.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7844.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7845.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7845.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7846.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7846.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7847.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7847.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7848.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7848.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_785.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_785.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7852.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7852.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7854.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7854.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7858.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7858.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7860.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7860.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7861.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7861.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7865.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7865.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7892.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7892.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_78988.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_78988.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7899.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7899.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_79059.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_79059.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7907.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7907.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7915.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7915.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7924.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7924.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_795.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_795.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7961.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7961.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7962.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7962.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7964.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7964.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7966.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7966.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7969.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7969.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7972.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7972.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_798.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_798.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_7991.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_7991.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8001.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8001.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8003.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8003.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8004.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8004.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8020.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8020.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8021.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8021.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8025.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8025.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8027.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8027.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8029.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8029.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8057.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8057.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8058.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8058.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8059.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8059.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8062.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8062.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8071.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8071.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8076.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8076.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8077.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8077.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8078.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8078.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8079.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8079.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8082.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8082.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8083.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8083.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8103.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8103.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_81179.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_81179.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8129.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8129.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8141.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8141.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8150.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8150.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8182.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8182.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8222.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8222.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8252.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8252.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8254.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8254.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_840.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_840.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8404.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8404.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8418.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8418.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8434.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8434.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8454.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8454.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8471.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8471.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_85085292.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_85085292.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_867.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_867.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8680.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8680.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_87170.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_87170.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8766.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8766.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8794.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8794.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_88359.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_88359.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8857.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8857.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8861.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8861.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8882.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8882.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_8900.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_8900.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_89638.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_89638.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9033.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9033.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_904.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_904.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_91000975.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_91000975.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9233.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9233.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9235.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9235.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9237.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9237.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9238.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9238.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9250.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9250.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9253.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9253.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9254.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9254.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9255.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9255.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9256.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9256.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9259.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9259.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9260.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9260.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9261.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9261.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9262.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9262.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9266.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9266.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9309.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9309.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_931.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_931.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_949.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_949.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_957.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_957.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9591.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9591.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9620.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9620.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_96375.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_96375.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9638.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9638.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9639.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9639.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_966800.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_966800.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_971.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_971.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9732.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9732.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9741.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9741.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_97632.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_97632.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_980.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_980.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9805.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9805.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_995.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_995.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_996.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_996.zip -------------------------------------------------------------------------------- /NEUTRAL_MOLECULES/M_9998.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/NEUTRAL_MOLECULES/M_9998.zip -------------------------------------------------------------------------------- /POSITIVE_CHARGED_MOLECULES/M_10285776.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/POSITIVE_CHARGED_MOLECULES/M_10285776.zip -------------------------------------------------------------------------------- /POSITIVE_CHARGED_MOLECULES/M_199509.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/POSITIVE_CHARGED_MOLECULES/M_199509.zip -------------------------------------------------------------------------------- /POSITIVE_CHARGED_MOLECULES/M_6360.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/POSITIVE_CHARGED_MOLECULES/M_6360.zip -------------------------------------------------------------------------------- /POSITIVE_CHARGED_MOLECULES/M_6367052.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/POSITIVE_CHARGED_MOLECULES/M_6367052.zip -------------------------------------------------------------------------------- /POSITIVE_CHARGED_MOLECULES/M_86137262.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/leelasd/OPLSAA-DB/b09d51bf1bf5abc698a5b32e6c1715a625190a0b/POSITIVE_CHARGED_MOLECULES/M_86137262.zip -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # OPLSAA-DB 2 | Database of OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO. 3 | -------------------------------------------------------------------------------- /ZMATS/SUM_1068.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 2.8027 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 S00 202 202 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 C01 209 209 3 1.812900 2 90.000000 1 0.000000 M_1 1 6 | 5 C02 209 209 3 1.812873 4 100.038393 2 90.000000 M_1 1 7 | 6 H03 140 140 4 1.090308 3 110.076458 5 179.927579 M_1 1 8 | 7 H04 140 140 4 1.090154 3 110.565191 5 -60.240040 M_1 1 9 | 8 H05 140 140 4 1.090154 3 110.565191 5 60.240040 M_1 1 10 | 9 H06 140 140 5 1.090294 3 110.076458 4 179.927579 M_1 1 11 | 10 H07 140 140 5 1.090172 3 110.565191 4 60.240040 M_1 1 12 | 11 H08 140 140 5 1.090172 3 110.565191 4 -60.240040 M_1 1 13 | Geometry Variations follow (2I4,F12.6) 14 | Variable Bonds follow (I4) 15 | 4 16 | 5 17 | 6 18 | 7 19 | 8 20 | 9 21 | 10 22 | 11 23 | Additional Bonds follow (2I4) 24 | Harmonic Constraints follow (2I4,4F10.4) 25 | Variable Bond Angles follow (I4) 26 | 5 27 | 6 28 | 7 29 | 8 30 | 9 31 | 10 32 | 11 33 | Additional Bond Angles follow (3I4) 34 | 6 4 7 35 | 10 5 11 36 | 9 5 11 37 | 7 4 8 38 | 9 5 10 39 | 6 4 8 40 | Variable Dihedrals follow (3I4,F12.6) 41 | 6 51 51 15.000000 42 | 7 51 51 15.000000 43 | 8 51 51 15.000000 44 | 9 51 51 15.000000 45 | 10 51 51 15.000000 46 | 11 51 51 15.000000 47 | Additional Dihedrals follow (6I4) 48 | Domain Definitions follow (4I4) 49 | Conformational Search (2I4,2F12.6) 50 | Local Heating Residues follow (I4 or I4-I4) 51 | Final blank line 52 | -------------------------------------------------------------------------------- /ZMATS/SUM_10900.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -0.2463 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 C00 227 227 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 C01 227 227 3 1.340300 2 90.000000 1 0.000000 M_1 1 6 | 5 Cl0 226 226 4 1.725089 3 122.498288 2 90.000000 M_1 1 7 | 6 Cl1 226 226 3 1.725143 4 122.498288 5 179.927579 M_1 1 8 | 7 H04 144 144 3 1.080348 4 122.159209 5 0.000000 M_1 1 9 | 8 H05 144 144 4 1.080348 3 122.159209 6 0.000000 M_1 1 10 | Geometry Variations follow (2I4,F12.6) 11 | Variable Bonds follow (I4) 12 | 4 13 | 5 14 | 6 15 | 7 16 | 8 17 | Additional Bonds follow (2I4) 18 | Harmonic Constraints follow (2I4,4F10.4) 19 | Variable Bond Angles follow (I4) 20 | 5 21 | 6 22 | 7 23 | 8 24 | Additional Bond Angles follow (3I4) 25 | 5 4 8 26 | 6 3 7 27 | Variable Dihedrals follow (3I4,F12.6) 28 | 6 224 224 2.000000 29 | 7 222 222 2.000000 30 | 8 222 222 2.000000 31 | Additional Dihedrals follow (6I4) 32 | 7 3 4 8 222 222 33 | 7 6 3 4 162 162 34 | 8 5 4 3 162 162 35 | Domain Definitions follow (4I4) 36 | Conformational Search (2I4,2F12.6) 37 | Local Heating Residues follow (I4 or I4-I4) 38 | Final blank line 39 | -------------------------------------------------------------------------------- /ZMATS/SUM_11.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -0.7330 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 C00 152 152 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 C01 152 152 3 1.530800 2 90.000000 1 0.000000 M_1 1 6 | 5 Cl0 151 151 4 1.781397 3 110.015475 2 90.000000 M_1 1 7 | 6 Cl1 151 151 3 1.781363 4 110.015475 5 179.927579 M_1 1 8 | 7 H04 153 153 3 1.090481 4 111.301255 5 -60.371870 M_1 1 9 | 8 H05 153 153 3 1.090481 4 111.301255 5 60.371870 M_1 1 10 | 9 H06 153 153 4 1.090481 3 111.301255 6 -60.371870 M_1 1 11 | 10 H07 153 153 4 1.090481 3 111.301255 6 60.371870 M_1 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 6 3 7 32 | 7 3 8 33 | 5 4 9 34 | 5 4 10 35 | 6 3 8 36 | 9 4 10 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 133 133 15.000000 39 | 7 131 131 15.000000 40 | 8 131 131 15.000000 41 | 9 131 131 15.000000 42 | 10 131 131 15.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 3 4 10 1 1 45 | 8 3 4 10 1 1 46 | 8 3 4 9 1 1 47 | 7 3 4 9 1 1 48 | Domain Definitions follow (4I4) 49 | Conformational Search (2I4,2F12.6) 50 | Local Heating Residues follow (I4 or I4-I4) 51 | Final blank line 52 | -------------------------------------------------------------------------------- /ZMATS/SUM_1176.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -27.4702 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 C00 247 247 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 O01 248 248 3 1.221800 2 90.000000 1 0.000000 M_1 1 6 | 5 N02 249 249 3 1.329440 4 121.619292 2 90.000000 M_1 1 7 | 6 N03 249 249 3 1.329440 4 121.619292 5 179.927579 M_1 1 8 | 7 H04 250 250 5 1.010893 3 117.017835 4 0.000000 M_1 1 9 | 8 H05 250 250 5 1.007051 3 123.111890 4 179.927579 M_1 1 10 | 9 H06 250 250 6 1.010893 3 117.017835 4 0.000000 M_1 1 11 | 10 H07 250 250 6 1.007051 3 123.111890 4 179.927579 M_1 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 5 3 6 32 | 9 6 10 33 | 7 5 8 34 | Variable Dihedrals follow (3I4,F12.6) 35 | 6 160 160 2.000000 36 | 7 46 46 2.000000 37 | 8 46 46 2.000000 38 | 9 46 46 2.000000 39 | 10 46 46 2.000000 40 | Additional Dihedrals follow (6I4) 41 | 5 3 6 9 44 44 42 | 6 3 5 7 44 44 43 | 6 3 5 8 44 44 44 | 5 3 6 10 44 44 45 | Domain Definitions follow (4I4) 46 | Conformational Search (2I4,2F12.6) 47 | Local Heating Residues follow (I4 or I4-I4) 48 | Final blank line 49 | -------------------------------------------------------------------------------- /ZMATS/SUM_12223.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -0.2023 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 C00 957 957 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 C01 957 957 3 1.530000 2 90.000000 1 0.000000 M_1 1 6 | 5 F02 956 956 4 1.332354 3 109.954515 2 90.000000 M_1 1 7 | 6 F03 956 956 3 1.332388 4 109.954515 5 179.927579 M_1 1 8 | 7 H04 958 958 3 1.090321 4 111.424289 5 -60.569291 M_1 1 9 | 8 H05 958 958 3 1.090321 4 111.424289 5 60.569291 M_1 1 10 | 9 H06 958 958 4 1.090321 3 111.424289 6 -60.569291 M_1 1 11 | 10 H07 958 958 4 1.090321 3 111.424289 6 60.569291 M_1 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 6 3 7 32 | 7 3 8 33 | 5 4 9 34 | 5 4 10 35 | 6 3 8 36 | 9 4 10 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 149 149 15.000000 39 | 7 147 147 15.000000 40 | 8 147 147 15.000000 41 | 9 147 147 15.000000 42 | 10 147 147 15.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 3 4 10 1 1 45 | 8 3 4 10 1 1 46 | 8 3 4 9 1 1 47 | 7 3 4 9 1 1 48 | Domain Definitions follow (4I4) 49 | Conformational Search (2I4,2F12.6) 50 | Local Heating Residues follow (I4 or I4-I4) 51 | Final blank line 52 | -------------------------------------------------------------------------------- /ZMATS/SUM_12232.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -7.1749 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 S00 203 203 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 S01 203 203 3 2.038000 2 90.000000 1 0.000000 M_1 1 6 | 5 C02 213 213 4 1.810384 3 103.903747 2 90.000000 M_1 1 7 | 6 C03 213 213 3 1.810440 4 103.903747 5 84.284487 M_1 1 8 | 7 H04 140 140 5 1.089957 4 110.198497 3 179.927579 M_1 1 9 | 8 H05 140 140 5 1.090086 4 110.198497 3 59.578263 M_1 1 10 | 9 H06 140 140 5 1.089754 4 110.442862 3 -60.437720 M_1 1 11 | 10 H07 140 140 6 1.089951 3 110.198497 4 179.927579 M_1 1 12 | 11 H08 140 140 6 1.089770 3 110.442862 4 -60.437720 M_1 1 13 | 12 H09 140 140 6 1.090117 3 110.198497 4 59.578263 M_1 1 14 | Geometry Variations follow (2I4,F12.6) 15 | Variable Bonds follow (I4) 16 | 4 17 | 5 18 | 6 19 | 7 20 | 8 21 | 9 22 | 10 23 | 11 24 | 12 25 | Additional Bonds follow (2I4) 26 | Harmonic Constraints follow (2I4,4F10.4) 27 | Variable Bond Angles follow (I4) 28 | 5 29 | 6 30 | 7 31 | 8 32 | 9 33 | 10 34 | 11 35 | 12 36 | Additional Bond Angles follow (3I4) 37 | 10 6 12 38 | 8 5 9 39 | 7 5 8 40 | 7 5 9 41 | 11 6 12 42 | 10 6 11 43 | Variable Dihedrals follow (3I4,F12.6) 44 | 6 23 23 15.000000 45 | 7 24 24 15.000000 46 | 8 24 24 15.000000 47 | 9 24 24 15.000000 48 | 10 24 24 15.000000 49 | 11 24 24 15.000000 50 | 12 24 24 15.000000 51 | Additional Dihedrals follow (6I4) 52 | Domain Definitions follow (4I4) 53 | Conformational Search (2I4,2F12.6) 54 | Local Heating Residues follow (I4 or I4-I4) 55 | Final blank line 56 | -------------------------------------------------------------------------------- /ZMATS/SUM_12720.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -0.7360 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 C00 143 143 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 C01 142 142 3 1.341000 2 90.000000 1 0.000000 M_1 1 6 | 5 C02 927 927 4 1.425849 3 123.180333 2 90.000000 M_1 1 7 | 6 H03 144 144 3 1.080587 4 121.149428 5 0.000000 M_1 1 8 | 7 H04 144 144 3 1.080152 4 121.015611 5 179.927579 M_1 1 9 | 8 C05 925 925 5 1.209740 4 179.927579 3 0.000000 M_1 1 10 | 9 H06 926 926 8 1.079910 5 179.927579 4 0.000000 M_1 1 11 | 10 H07 144 144 4 1.080626 3 118.572385 6 179.927579 M_1 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 6 3 7 32 | 5 4 10 33 | Variable Dihedrals follow (3I4,F12.6) 34 | 6 222 222 2.000000 35 | 7 222 222 2.000000 36 | 8 244 244 15.000000 37 | 9 244 244 15.000000 38 | 10 222 222 2.000000 39 | Additional Dihedrals follow (6I4) 40 | 7 3 4 10 222 222 41 | 8 5 4 10 20 20 42 | 7 6 3 4 162 162 43 | 5 3 4 10 162 162 44 | Domain Definitions follow (4I4) 45 | Conformational Search (2I4,2F12.6) 46 | Local Heating Residues follow (I4 or I4-I4) 47 | Final blank line 48 | -------------------------------------------------------------------------------- /ZMATS/SUM_176.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -19.8027 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 C00 267 267 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 O01 269 269 3 1.225200 2 90.000000 1 0.000000 M_1 1 6 | 5 O02 268 268 3 1.356707 4 122.906884 2 90.000000 M_1 1 7 | 6 C03 135 135 3 1.520638 4 124.352240 5 179.927579 M_1 1 8 | 7 H04 270 270 5 0.944109 3 108.558765 4 0.000000 M_1 1 9 | 8 H05 140 140 6 1.090061 3 110.320631 4 0.000000 M_1 1 10 | 9 H06 140 140 6 1.089807 3 110.320631 4 -119.885609 M_1 1 11 | 10 H07 140 140 6 1.089807 3 110.320631 4 119.885609 M_1 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 5 3 6 32 | 8 6 10 33 | 9 6 10 34 | 8 6 9 35 | Variable Dihedrals follow (3I4,F12.6) 36 | 6 160 160 2.000000 37 | 7 102 102 2.000000 38 | 8 67 67 15.000000 39 | 9 67 67 15.000000 40 | 10 67 67 15.000000 41 | Additional Dihedrals follow (6I4) 42 | 5 3 6 9 94 94 43 | 6 3 5 7 103 103 44 | 5 3 6 8 94 94 45 | 5 3 6 10 94 94 46 | Domain Definitions follow (4I4) 47 | Conformational Search (2I4,2F12.6) 48 | Local Heating Residues follow (I4 or I4-I4) 49 | Final blank line 50 | -------------------------------------------------------------------------------- /ZMATS/SUM_177.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -4.6197 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 C00 277 277 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 O01 278 278 3 1.228300 2 90.000000 1 0.000000 M_1 1 6 | 5 C02 135 135 3 1.520808 4 120.482208 2 90.000000 M_1 1 7 | 6 H03 279 279 3 1.090042 4 123.660941 5 179.927579 M_1 1 8 | 7 H04 282 282 5 1.089960 3 110.259552 4 0.000000 M_1 1 9 | 8 H05 282 282 5 1.089501 3 110.137465 4 -119.885609 M_1 1 10 | 9 H06 282 282 5 1.089501 3 110.137465 4 119.885609 M_1 1 11 | Geometry Variations follow (2I4,F12.6) 12 | Variable Bonds follow (I4) 13 | 4 14 | 5 15 | 6 16 | 7 17 | 8 18 | 9 19 | Additional Bonds follow (2I4) 20 | Harmonic Constraints follow (2I4,4F10.4) 21 | Variable Bond Angles follow (I4) 22 | 5 23 | 6 24 | 7 25 | 8 26 | 9 27 | Additional Bond Angles follow (3I4) 28 | 5 3 6 29 | 8 5 9 30 | 7 5 8 31 | 7 5 9 32 | Variable Dihedrals follow (3I4,F12.6) 33 | 6 160 160 2.000000 34 | 7 67 67 15.000000 35 | 8 67 67 15.000000 36 | 9 67 67 15.000000 37 | Additional Dihedrals follow (6I4) 38 | 6 3 5 9 112 112 39 | 6 3 5 8 112 112 40 | 6 3 5 7 112 112 41 | Domain Definitions follow (4I4) 42 | Conformational Search (2I4,2F12.6) 43 | Local Heating Residues follow (I4 or I4-I4) 44 | Final blank line 45 | -------------------------------------------------------------------------------- /ZMATS/SUM_178.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -29.6814 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_1 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_1 1 4 | 3 C00 235 235 2 1.000000 1 90.000000 0 0.000000 M_1 1 5 | 4 O01 236 236 3 1.223100 2 90.000000 1 0.000000 M_1 1 6 | 5 N02 237 237 3 1.326669 4 121.082496 2 90.000000 M_1 1 7 | 6 C03 135 135 3 1.521263 4 121.015611 5 179.927579 M_1 1 8 | 7 H04 240 240 5 1.008110 3 117.339878 4 0.000000 M_1 1 9 | 8 H05 240 240 5 1.006400 3 121.082496 4 179.927579 M_1 1 10 | 9 H06 140 140 6 1.090625 3 110.137465 4 0.000000 M_1 1 11 | 10 H07 140 140 6 1.089844 3 110.687617 4 119.424053 M_1 1 12 | 11 H08 140 140 6 1.089844 3 110.687617 4 -119.424053 M_1 1 13 | Geometry Variations follow (2I4,F12.6) 14 | Variable Bonds follow (I4) 15 | 4 16 | 5 17 | 6 18 | 7 19 | 8 20 | 9 21 | 10 22 | 11 23 | Additional Bonds follow (2I4) 24 | Harmonic Constraints follow (2I4,4F10.4) 25 | Variable Bond Angles follow (I4) 26 | 5 27 | 6 28 | 7 29 | 8 30 | 9 31 | 10 32 | 11 33 | Additional Bond Angles follow (3I4) 34 | 10 6 11 35 | 5 3 6 36 | 9 6 10 37 | 7 5 8 38 | 9 6 11 39 | Variable Dihedrals follow (3I4,F12.6) 40 | 6 160 160 2.000000 41 | 7 46 46 2.000000 42 | 8 46 46 2.000000 43 | 9 67 67 15.000000 44 | 10 67 67 15.000000 45 | 11 67 67 15.000000 46 | Additional Dihedrals follow (6I4) 47 | 5 3 6 9 41 41 48 | 6 3 5 7 44 44 49 | 6 3 5 8 44 44 50 | 5 3 6 10 41 41 51 | 5 3 6 11 41 41 52 | Domain Definitions follow (4I4) 53 | Conformational Search (2I4,2F12.6) 54 | Local Heating Residues follow (I4 or I4-I4) 55 | Final blank line 56 | -------------------------------------------------------------------------------- /ZMATS/SUM_284.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -14.1709 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_2 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_2 1 4 | 3 C00 267 267 2 1.000000 1 90.000000 0 0.000000 M_2 1 5 | 4 O01 269 269 3 1.225900 2 90.000000 1 0.000000 M_2 1 6 | 5 O02 268 268 3 1.356848 4 119.226887 2 90.000000 M_2 1 7 | 6 H03 270 270 5 0.943638 3 108.136276 4 0.000000 M_2 1 8 | 7 H04 279 279 3 1.089971 4 124.421682 5 179.927579 M_2 1 9 | Geometry Variations follow (2I4,F12.6) 10 | Variable Bonds follow (I4) 11 | 4 12 | 5 13 | 6 14 | 7 15 | Additional Bonds follow (2I4) 16 | Harmonic Constraints follow (2I4,4F10.4) 17 | Variable Bond Angles follow (I4) 18 | 5 19 | 6 20 | 7 21 | Additional Bond Angles follow (3I4) 22 | 5 3 7 23 | Variable Dihedrals follow (3I4,F12.6) 24 | 6 102 102 2.000000 25 | 7 160 160 2.000000 26 | Additional Dihedrals follow (6I4) 27 | 6 5 3 7 103 103 28 | Domain Definitions follow (4I4) 29 | Conformational Search (2I4,2F12.6) 30 | Local Heating Residues follow (I4 or I4-I4) 31 | Final blank line 32 | -------------------------------------------------------------------------------- /ZMATS/SUM_297.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 5.2267 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_2 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_2 1 4 | 3 C00 135 135 2 1.000000 1 90.000000 0 0.000000 M_2 1 5 | 4 H01 140 140 3 1.090000 2 90.000000 1 0.000000 M_2 1 6 | 5 H02 140 140 3 1.089993 4 117.017835 2 90.000000 M_2 1 7 | 6 H03 140 140 3 1.089993 4 117.017835 5 124.630358 M_2 1 8 | Geometry Variations follow (2I4,F12.6) 9 | Variable Bonds follow (I4) 10 | 4 11 | 5 12 | 6 13 | Additional Bonds follow (2I4) 14 | Harmonic Constraints follow (2I4,4F10.4) 15 | Variable Bond Angles follow (I4) 16 | 5 17 | 6 18 | Additional Bond Angles follow (3I4) 19 | 5 3 6 20 | Variable Dihedrals follow (3I4,F12.6) 21 | 6 162 162 2.000000 22 | Additional Dihedrals follow (6I4) 23 | Domain Definitions follow (4I4) 24 | Conformational Search (2I4,2F12.6) 25 | Local Heating Residues follow (I4 or I4-I4) 26 | Final blank line 27 | -------------------------------------------------------------------------------- /ZMATS/SUM_300.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -13.3300 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_3 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_3 1 4 | 3 C00 267 267 2 1.000000 1 90.000000 0 0.000000 M_3 1 5 | 4 O01 269 269 3 1.226100 2 90.000000 1 0.000000 M_3 1 6 | 5 O02 268 268 3 1.357259 4 122.226923 2 90.000000 M_3 1 7 | 6 C03 971 971 3 1.527316 4 125.329793 5 179.927579 M_3 1 8 | 7 H04 270 270 5 0.944653 3 108.136276 4 0.000000 M_3 1 9 | 8 Cl0 970 970 6 1.785455 3 112.350418 4 0.000000 M_3 1 10 | 9 H06 972 972 6 1.089425 3 109.954515 4 -120.216605 M_3 1 11 | 10 H07 972 972 6 1.089425 3 109.954515 4 120.216605 M_3 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 5 3 6 32 | 8 6 10 33 | 9 6 10 34 | 8 6 9 35 | Variable Dihedrals follow (3I4,F12.6) 36 | 6 160 160 2.000000 37 | 7 102 102 2.000000 38 | 8 352 352 15.000000 39 | 9 67 67 15.000000 40 | 10 67 67 15.000000 41 | Additional Dihedrals follow (6I4) 42 | 5 3 6 9 94 94 43 | 6 3 5 7 103 103 44 | 5 3 6 8 96 96 45 | 5 3 6 10 94 94 46 | Domain Definitions follow (4I4) 47 | Conformational Search (2I4,2F12.6) 48 | Local Heating Residues follow (I4 or I4-I4) 49 | Final blank line 50 | -------------------------------------------------------------------------------- /ZMATS/SUM_5237.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -11.1796 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_5 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_5 1 4 | 3 C00 267 267 2 1.000000 1 90.000000 0 0.000000 M_5 1 5 | 4 O01 269 269 3 1.226300 2 90.000000 1 0.000000 M_5 1 6 | 5 O02 268 268 3 1.357461 4 122.294688 2 90.000000 M_5 1 7 | 6 C03 957 957 3 1.526666 4 125.049300 5 179.927579 M_5 1 8 | 7 H04 270 270 5 0.944381 3 108.015754 4 0.000000 M_5 1 9 | 8 F05 956 956 6 1.334122 3 112.164707 4 0.000000 M_5 1 10 | 9 H06 958 958 6 1.089459 3 110.259552 4 -119.885609 M_5 1 11 | 10 H07 958 958 6 1.089459 3 110.259552 4 119.885609 M_5 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 5 3 6 32 | 8 6 10 33 | 9 6 10 34 | 8 6 9 35 | Variable Dihedrals follow (3I4,F12.6) 36 | 6 160 160 2.000000 37 | 7 102 102 2.000000 38 | 8 43 43 15.000000 39 | 9 67 67 15.000000 40 | 10 67 67 15.000000 41 | Additional Dihedrals follow (6I4) 42 | 5 3 6 9 94 94 43 | 6 3 5 7 103 103 44 | 5 3 6 8 137 137 45 | 5 3 6 10 94 94 46 | Domain Definitions follow (4I4) 47 | Conformational Search (2I4,2F12.6) 48 | Local Heating Residues follow (I4 or I4-I4) 49 | Final blank line 50 | -------------------------------------------------------------------------------- /ZMATS/SUM_5240.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -15.4779 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_5 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_5 1 4 | 3 C00 267 267 2 1.000000 1 90.000000 0 0.000000 M_5 1 5 | 4 O01 269 269 3 1.225500 2 90.000000 1 0.000000 M_5 1 6 | 5 O02 268 268 3 1.357091 4 122.362504 2 90.000000 M_5 1 7 | 6 C03 1011 1011 3 1.525397 4 125.049300 5 -179.927579 M_5 1 8 | 7 H04 270 270 5 0.944699 3 108.256882 4 0.000000 M_5 1 9 | 8 I05 1014 1014 6 2.194635 3 112.041036 4 -0.000000 M_5 1 10 | 9 H06 1015 1015 6 1.089543 3 108.437948 4 -122.226923 M_5 1 11 | 10 H07 1015 1015 6 1.089477 3 108.437948 4 121.956367 M_5 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 5 3 6 32 | 8 6 10 33 | 9 6 10 34 | 8 6 9 35 | Variable Dihedrals follow (3I4,F12.6) 36 | 6 160 160 2.000000 37 | 7 102 102 2.000000 38 | 8 43 43 15.000000 39 | 9 67 67 15.000000 40 | 10 67 67 15.000000 41 | Additional Dihedrals follow (6I4) 42 | 5 3 6 9 94 94 43 | 6 3 5 7 103 103 44 | 5 3 6 8 43 43 45 | 5 3 6 10 94 94 46 | Domain Definitions follow (4I4) 47 | Conformational Search (2I4,2F12.6) 48 | Local Heating Residues follow (I4 or I4-I4) 49 | Final blank line 50 | -------------------------------------------------------------------------------- /ZMATS/SUM_6227.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -12.9234 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 C00 267 267 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 O01 269 269 3 1.225800 2 90.000000 1 0.000000 M_6 1 6 | 5 O02 268 268 3 1.357233 4 122.294688 2 90.000000 M_6 1 7 | 6 C03 976 976 3 1.526697 4 125.189425 5 179.927579 M_6 1 8 | 7 H04 270 270 5 0.944711 3 108.136276 4 0.000000 M_6 1 9 | 8 Br5 975 975 6 1.949326 3 112.226583 4 0.000000 M_6 1 10 | 9 H06 977 977 6 1.089422 3 110.015475 4 -120.150317 M_6 1 11 | 10 H07 977 977 6 1.089341 3 110.015475 4 120.150317 M_6 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 5 3 6 32 | 8 6 10 33 | 9 6 10 34 | 8 6 9 35 | Variable Dihedrals follow (3I4,F12.6) 36 | 6 160 160 2.000000 37 | 7 102 102 2.000000 38 | 8 43 43 15.000000 39 | 9 67 67 15.000000 40 | 10 67 67 15.000000 41 | Additional Dihedrals follow (6I4) 42 | 5 3 6 9 94 94 43 | 6 3 5 7 103 103 44 | 5 3 6 8 43 43 45 | 5 3 6 10 94 94 46 | Domain Definitions follow (4I4) 47 | Conformational Search (2I4,2F12.6) 48 | Local Heating Residues follow (I4 or I4-I4) 49 | Final blank line 50 | -------------------------------------------------------------------------------- /ZMATS/SUM_6324.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 1.9522 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 C00 135 135 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 C01 135 135 3 1.531400 2 90.000000 1 0.000000 M_6 1 6 | 5 H02 140 140 4 1.090370 3 110.994120 2 90.000000 M_6 1 7 | 6 H03 140 140 4 1.090339 3 110.994120 5 -119.951720 M_6 1 8 | 7 H04 140 140 4 1.090339 3 110.994120 5 119.951720 M_6 1 9 | 8 H05 140 140 3 1.090313 4 110.994120 5 179.927579 M_6 1 10 | 9 H06 140 140 3 1.090386 4 110.994120 5 59.975860 M_6 1 11 | 10 H07 140 140 3 1.090339 4 110.994120 5 -59.975860 M_6 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 9 3 10 32 | 8 3 9 33 | 5 4 6 34 | 5 4 7 35 | 6 4 7 36 | 8 3 10 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 0 0 2.000000 39 | 7 0 0 2.000000 40 | 8 1 1 15.000000 41 | 9 1 1 15.000000 42 | 10 1 1 15.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 4 3 10 1 1 45 | 6 4 3 10 1 1 46 | 7 4 3 9 1 1 47 | 7 4 3 8 1 1 48 | 6 4 3 9 1 1 49 | 6 4 3 8 1 1 50 | Domain Definitions follow (4I4) 51 | Conformational Search (2I4,2F12.6) 52 | Local Heating Residues follow (I4 or I4-I4) 53 | Final blank line 54 | -------------------------------------------------------------------------------- /ZMATS/SUM_6325.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 3.2500 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 C00 143 143 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 C01 143 143 3 1.341200 2 90.000000 1 0.000000 M_6 1 6 | 5 H02 144 144 4 1.080652 3 121.082496 2 90.000000 M_6 1 7 | 6 H03 144 144 4 1.080652 3 121.082496 5 179.927579 M_6 1 8 | 7 H04 144 144 3 1.080652 4 121.082496 5 0.000000 M_6 1 9 | 8 H05 144 144 3 1.080652 4 121.082496 5 179.927579 M_6 1 10 | Geometry Variations follow (2I4,F12.6) 11 | Variable Bonds follow (I4) 12 | 4 13 | 5 14 | 6 15 | 7 16 | 8 17 | Additional Bonds follow (2I4) 18 | Harmonic Constraints follow (2I4,4F10.4) 19 | Variable Bond Angles follow (I4) 20 | 5 21 | 6 22 | 7 23 | 8 24 | Additional Bond Angles follow (3I4) 25 | 7 3 8 26 | 5 4 6 27 | Variable Dihedrals follow (3I4,F12.6) 28 | 6 162 162 2.000000 29 | 7 222 222 2.000000 30 | 8 222 222 2.000000 31 | Additional Dihedrals follow (6I4) 32 | 6 4 3 7 222 222 33 | 6 4 3 8 222 222 34 | 8 7 3 4 162 162 35 | Domain Definitions follow (4I4) 36 | Conformational Search (2I4,2F12.6) 37 | Local Heating Residues follow (I4 or I4-I4) 38 | Final blank line 39 | -------------------------------------------------------------------------------- /ZMATS/SUM_6329.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 8.5329 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 N00 900 900 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 C01 903 903 3 1.451800 2 90.000000 1 0.000000 M_6 1 6 | 5 H02 909 909 3 1.011156 4 110.504014 2 90.000000 M_6 1 7 | 6 H03 909 909 3 1.011095 4 110.504014 5 -119.555710 M_6 1 8 | 7 H04 911 911 4 1.091001 3 110.871444 5 58.778151 M_6 1 9 | 8 H05 911 911 4 1.091007 3 110.504014 5 -61.355194 M_6 1 10 | 9 H06 911 911 4 1.090986 3 110.504014 5 179.927579 M_6 1 11 | Geometry Variations follow (2I4,F12.6) 12 | Variable Bonds follow (I4) 13 | 4 14 | 5 15 | 6 16 | 7 17 | 8 18 | 9 19 | Additional Bonds follow (2I4) 20 | Harmonic Constraints follow (2I4,4F10.4) 21 | Variable Bond Angles follow (I4) 22 | 5 23 | 6 24 | 7 25 | 8 26 | 9 27 | Additional Bond Angles follow (3I4) 28 | 5 3 6 29 | 7 4 9 30 | 7 4 8 31 | 8 4 9 32 | Variable Dihedrals follow (3I4,F12.6) 33 | 6 0 0 2.000000 34 | 7 30 30 15.000000 35 | 8 30 30 15.000000 36 | 9 30 30 15.000000 37 | Additional Dihedrals follow (6I4) 38 | 6 3 4 7 30 30 39 | 6 3 4 9 30 30 40 | 6 3 4 8 30 30 41 | Domain Definitions follow (4I4) 42 | Conformational Search (2I4,2F12.6) 43 | Local Heating Residues follow (I4 or I4-I4) 44 | Final blank line 45 | -------------------------------------------------------------------------------- /ZMATS/SUM_6337.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 0.3254 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 C00 152 152 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 C01 135 135 3 1.531300 2 90.000000 1 0.000000 M_6 1 6 | 5 H02 140 140 4 1.090442 3 110.994120 2 90.000000 M_6 1 7 | 6 Cl0 151 151 3 1.781044 4 110.015475 5 59.975860 M_6 1 8 | 7 H04 153 153 3 1.090493 4 111.362759 5 179.927579 M_6 1 9 | 8 H05 153 153 3 1.090495 4 111.362759 5 -59.578263 M_6 1 10 | 9 H06 140 140 4 1.090143 3 110.994120 6 179.927579 M_6 1 11 | 10 H07 140 140 4 1.090350 3 110.994120 6 -59.975860 M_6 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 6 3 7 32 | 7 3 8 33 | 5 4 9 34 | 5 4 10 35 | 6 3 8 36 | 9 4 10 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 131 131 15.000000 39 | 7 1 1 15.000000 40 | 8 1 1 15.000000 41 | 9 131 131 15.000000 42 | 10 131 131 15.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 3 4 10 1 1 45 | 8 3 4 10 1 1 46 | 8 3 4 9 1 1 47 | 7 3 4 9 1 1 48 | Domain Definitions follow (4I4) 49 | Conformational Search (2I4,2F12.6) 50 | Local Heating Residues follow (I4 or I4-I4) 51 | Final blank line 52 | -------------------------------------------------------------------------------- /ZMATS/SUM_6340.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 1.0812 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 C00 1011 1011 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 C01 135 135 3 1.531000 2 90.000000 1 0.000000 M_6 1 6 | 5 H02 140 140 4 1.090308 3 110.871444 2 90.000000 M_6 1 7 | 6 I03 1014 1014 3 2.189620 4 110.994120 5 59.843506 M_6 1 8 | 7 H04 1015 1015 3 1.090588 4 109.528453 5 -177.366052 M_6 1 9 | 8 H05 1015 1015 3 1.090585 4 109.528453 5 -62.070466 M_6 1 10 | 9 H06 140 140 4 1.090266 3 111.116898 6 179.927579 M_6 1 11 | 10 H07 140 140 4 1.090320 3 110.871444 6 -59.843506 M_6 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 6 3 7 32 | 7 3 8 33 | 5 4 9 34 | 5 4 10 35 | 6 3 8 36 | 9 4 10 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 131 131 15.000000 39 | 7 1 1 15.000000 40 | 8 1 1 15.000000 41 | 9 131 131 15.000000 42 | 10 131 131 15.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 3 4 10 1 1 45 | 8 3 4 10 1 1 46 | 8 3 4 9 1 1 47 | 7 3 4 9 1 1 48 | Domain Definitions follow (4I4) 49 | Conformational Search (2I4,2F12.6) 50 | Local Heating Residues follow (I4 or I4-I4) 51 | Final blank line 52 | -------------------------------------------------------------------------------- /ZMATS/SUM_6375.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -7.1417 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 N00 760 760 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 O01 761 761 3 1.224707 2 90.000000 1 0.000000 M_6 1 6 | 5 O02 761 761 3 1.224725 4 124.909415 2 90.000000 M_6 1 7 | 6 C03 762 762 3 1.490005 4 117.468958 5 -179.927579 M_6 1 8 | 7 H04 763 763 6 1.089882 3 108.076005 4 -30.105177 M_6 1 9 | 8 H05 763 763 6 1.089870 3 108.076005 4 -150.166610 M_6 1 10 | 9 H06 763 763 6 1.089305 3 107.414369 4 89.849244 M_6 1 11 | Geometry Variations follow (2I4,F12.6) 12 | Variable Bonds follow (I4) 13 | 4 14 | 5 15 | 6 16 | 7 17 | 8 18 | 9 19 | Additional Bonds follow (2I4) 20 | Harmonic Constraints follow (2I4,4F10.4) 21 | Variable Bond Angles follow (I4) 22 | 5 23 | 6 24 | 7 25 | 8 26 | 9 27 | Additional Bond Angles follow (3I4) 28 | 7 6 8 29 | 5 3 6 30 | 7 6 9 31 | 8 6 9 32 | Variable Dihedrals follow (3I4,F12.6) 33 | 6 161 161 2.000000 34 | 7 90 90 15.000000 35 | 8 90 90 15.000000 36 | 9 90 90 15.000000 37 | Additional Dihedrals follow (6I4) 38 | 5 3 6 9 90 90 39 | 5 3 6 7 90 90 40 | 5 3 6 8 90 90 41 | Domain Definitions follow (4I4) 42 | Conformational Search (2I4,2F12.6) 43 | Local Heating Residues follow (I4 or I4-I4) 44 | Final blank line 45 | -------------------------------------------------------------------------------- /ZMATS/SUM_6422.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 686.8889 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 C00 267 267 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 O01 269 269 3 1.228300 2 90.000000 1 0.000000 M_6 1 6 | 5 O02 268 268 3 1.360425 4 121.888854 2 90.000000 M_6 1 7 | 6 C03 961 961 3 1.534612 4 124.839562 5 179.927579 M_6 1 8 | 7 H04 270 270 5 0.942685 3 108.256882 4 0.000000 M_6 1 9 | 8 F05 965 965 6 1.333653 3 110.687617 4 0.000000 M_6 1 10 | 9 F06 965 965 6 1.333512 3 109.832666 4 -120.017874 M_6 1 11 | 10 F07 965 965 6 1.333512 3 109.832666 4 120.017874 M_6 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 5 3 6 32 | 8 6 10 33 | 9 6 10 34 | 8 6 9 35 | Variable Dihedrals follow (3I4,F12.6) 36 | 6 160 160 2.000000 37 | 7 102 102 2.000000 38 | 8 43 43 15.000000 39 | 9 43 43 15.000000 40 | 10 43 43 15.000000 41 | Additional Dihedrals follow (6I4) 42 | 5 3 6 9 137 137 43 | 6 3 5 7 103 103 44 | 5 3 6 8 137 137 45 | 5 3 6 10 137 137 46 | Domain Definitions follow (4I4) 47 | Conformational Search (2I4,2F12.6) 48 | Local Heating Residues follow (I4 or I4-I4) 49 | Final blank line 50 | -------------------------------------------------------------------------------- /ZMATS/SUM_6431.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -3.5184 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 C00 961 961 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 C01 961 961 3 1.541600 2 90.000000 1 0.000000 M_6 1 6 | 5 F02 965 965 4 1.333924 3 110.198497 2 90.000000 M_6 1 7 | 6 F03 965 965 4 1.333923 3 110.198497 5 -119.951720 M_6 1 8 | 7 F04 965 965 4 1.333923 3 110.198497 5 119.951720 M_6 1 9 | 8 F05 965 965 3 1.333923 4 110.198497 5 59.975860 M_6 1 10 | 9 F06 965 965 3 1.333888 4 110.198497 5 -59.975860 M_6 1 11 | 10 F07 965 965 3 1.333924 4 110.198497 5 179.927579 M_6 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 9 3 10 32 | 8 3 9 33 | 5 4 6 34 | 5 4 7 35 | 6 4 7 36 | 8 3 10 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 0 0 2.000000 39 | 7 0 0 2.000000 40 | 8 149 149 15.000000 41 | 9 149 149 15.000000 42 | 10 149 149 15.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 4 3 10 149 149 45 | 6 4 3 10 149 149 46 | 7 4 3 9 149 149 47 | 7 4 3 8 149 149 48 | 6 4 3 9 149 149 49 | 6 4 3 8 149 149 50 | Domain Definitions follow (4I4) 51 | Conformational Search (2I4,2F12.6) 52 | Local Heating Residues follow (I4 or I4-I4) 53 | Final blank line 54 | -------------------------------------------------------------------------------- /ZMATS/SUM_6575.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -1.2283 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_6 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_6 1 4 | 3 C00 399 399 2 1.000000 1 90.000000 0 0.000000 M_6 1 5 | 4 C01 227 227 3 1.343000 2 90.000000 1 0.000000 M_6 1 6 | 5 Cl0 398 398 3 1.725380 4 120.084074 2 90.000000 M_6 1 7 | 6 Cl1 398 398 3 1.727524 4 121.619292 5 179.927579 M_6 1 8 | 7 Cl2 226 226 4 1.727670 3 123.660941 5 179.927579 M_6 1 9 | 8 H05 144 144 4 1.080029 3 121.484804 5 0.000000 M_6 1 10 | Geometry Variations follow (2I4,F12.6) 11 | Variable Bonds follow (I4) 12 | 4 13 | 5 14 | 6 15 | 7 16 | 8 17 | Additional Bonds follow (2I4) 18 | Harmonic Constraints follow (2I4,4F10.4) 19 | Variable Bond Angles follow (I4) 20 | 5 21 | 6 22 | 7 23 | 8 24 | Additional Bond Angles follow (3I4) 25 | 5 3 6 26 | 7 4 8 27 | Variable Dihedrals follow (3I4,F12.6) 28 | 6 162 162 2.000000 29 | 7 224 224 2.000000 30 | 8 222 222 2.000000 31 | Additional Dihedrals follow (6I4) 32 | 6 3 4 7 224 224 33 | 6 3 4 8 222 222 34 | 8 7 4 3 162 162 35 | Domain Definitions follow (4I4) 36 | Conformational Search (2I4,2F12.6) 37 | Local Heating Residues follow (I4 or I4-I4) 38 | Final blank line 39 | -------------------------------------------------------------------------------- /ZMATS/SUM_70434.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -0.2587 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_7 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_7 1 4 | 3 Si0 1063 1063 2 1.000000 1 90.000000 0 0.000000 M_7 1 5 | 4 C01 1065 1065 3 1.857700 2 90.000000 1 0.000000 M_7 1 6 | 5 H02 140 140 4 1.089757 3 110.137465 2 90.000000 M_7 1 7 | 6 H03 140 140 4 1.089687 3 110.137465 5 -119.951720 M_7 1 8 | 7 H04 140 140 4 1.089687 3 110.137465 5 119.951720 M_7 1 9 | 8 H05 1064 1064 3 1.479327 4 109.771777 5 59.975860 M_7 1 10 | 9 H06 1064 1064 3 1.479340 4 109.771777 5 -59.975860 M_7 1 11 | 10 H07 1064 1064 3 1.479309 4 109.771777 5 -179.927579 M_7 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 9 3 10 32 | 8 3 9 33 | 5 4 6 34 | 5 4 7 35 | 6 4 7 36 | 8 3 10 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 0 0 2.000000 39 | 7 0 0 2.000000 40 | 8 360 360 15.000000 41 | 9 360 360 15.000000 42 | 10 360 360 15.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 4 3 10 360 360 45 | 6 4 3 10 360 360 46 | 7 4 3 9 360 360 47 | 7 4 3 8 360 360 48 | 6 4 3 9 360 360 49 | 6 4 3 8 360 360 50 | Domain Definitions follow (4I4) 51 | Conformational Search (2I4,2F12.6) 52 | Local Heating Residues follow (I4 or I4-I4) 53 | Final blank line 54 | -------------------------------------------------------------------------------- /ZMATS/SUM_713.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -22.8104 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_7 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_7 1 4 | 3 C00 235 235 2 1.000000 1 90.000000 0 0.000000 M_7 1 5 | 4 O01 236 236 3 1.223700 2 90.000000 1 0.000000 M_7 1 6 | 5 N02 237 237 3 1.326912 4 120.681888 2 90.000000 M_7 1 7 | 6 H03 279 279 3 1.090014 4 123.592119 5 179.927579 M_7 1 8 | 7 H04 240 240 5 1.007553 3 117.533555 4 0.000000 M_7 1 9 | 8 H05 240 240 5 1.006502 3 120.615282 4 179.927579 M_7 1 10 | Geometry Variations follow (2I4,F12.6) 11 | Variable Bonds follow (I4) 12 | 4 13 | 5 14 | 6 15 | 7 16 | 8 17 | Additional Bonds follow (2I4) 18 | Harmonic Constraints follow (2I4,4F10.4) 19 | Variable Bond Angles follow (I4) 20 | 5 21 | 6 22 | 7 23 | 8 24 | Additional Bond Angles follow (3I4) 25 | 5 3 6 26 | 7 5 8 27 | Variable Dihedrals follow (3I4,F12.6) 28 | 6 160 160 2.000000 29 | 7 46 46 2.000000 30 | 8 46 46 2.000000 31 | Additional Dihedrals follow (6I4) 32 | 6 3 5 8 44 44 33 | 6 3 5 7 44 44 34 | Domain Definitions follow (4I4) 35 | Conformational Search (2I4,2F12.6) 36 | Local Heating Residues follow (I4 or I4-I4) 37 | Final blank line 38 | -------------------------------------------------------------------------------- /ZMATS/SUM_760.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 3.3780 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_7 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_7 1 4 | 3 C00 267 267 2 1.000000 1 90.000000 0 0.000000 M_7 1 5 | 4 C01 277 277 3 1.520200 2 90.000000 1 0.000000 M_7 1 6 | 5 O02 278 278 4 1.231668 3 121.619292 2 90.000000 M_7 1 7 | 6 H03 279 279 4 1.090156 3 117.533555 5 179.927579 M_7 1 8 | 7 O04 269 269 3 1.228197 4 121.619292 5 179.927579 M_7 1 9 | 8 O05 268 268 3 1.360731 4 119.885609 5 0.000000 M_7 1 10 | 9 H06 270 270 8 0.941907 3 108.619206 4 179.927579 M_7 1 11 | Geometry Variations follow (2I4,F12.6) 12 | Variable Bonds follow (I4) 13 | 4 14 | 5 15 | 6 16 | 7 17 | 8 18 | 9 19 | Additional Bonds follow (2I4) 20 | Harmonic Constraints follow (2I4,4F10.4) 21 | Variable Bond Angles follow (I4) 22 | 5 23 | 6 24 | 7 25 | 8 26 | 9 27 | Additional Bond Angles follow (3I4) 28 | 7 3 8 29 | 5 4 6 30 | Variable Dihedrals follow (3I4,F12.6) 31 | 6 160 160 2.000000 32 | 7 331 331 5.000000 33 | 8 331 331 5.000000 34 | 9 119 119 2.000000 35 | Additional Dihedrals follow (6I4) 36 | 7 3 8 9 102 102 37 | 6 4 3 8 67 67 38 | 6 4 3 7 67 67 39 | 8 7 3 4 160 160 40 | Domain Definitions follow (4I4) 41 | Conformational Search (2I4,2F12.6) 42 | Local Heating Residues follow (I4 or I4-I4) 43 | Final blank line 44 | -------------------------------------------------------------------------------- /ZMATS/SUM_7847.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 3.6092 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_7 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_7 1 4 | 3 C00 150 150 2 1.000000 1 90.000000 0 0.000000 M_7 1 5 | 4 C01 277 277 3 1.466800 2 90.000000 1 0.000000 M_7 1 6 | 5 O02 278 278 4 1.230306 3 124.075043 2 90.000000 M_7 1 7 | 6 H03 279 279 4 1.090054 3 115.041079 5 179.927579 M_7 1 8 | 7 C04 143 143 3 1.344911 4 121.015611 5 0.000000 M_7 1 9 | 8 H05 144 144 3 1.079595 4 118.964589 5 179.927579 M_7 1 10 | 9 H06 144 144 7 1.079600 3 120.948773 4 179.927579 M_7 1 11 | 10 H07 144 144 7 1.082068 3 121.484804 4 0.000000 M_7 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 7 3 8 32 | 5 4 6 33 | 9 7 10 34 | Variable Dihedrals follow (3I4,F12.6) 35 | 6 160 160 2.000000 36 | 7 205 205 2.000000 37 | 8 67 67 15.000000 38 | 9 222 222 2.000000 39 | 10 222 222 2.000000 40 | Additional Dihedrals follow (6I4) 41 | 8 3 7 9 222 222 42 | 6 4 3 7 18 18 43 | 6 4 3 8 1 1 44 | 8 3 7 10 222 222 45 | 8 7 3 4 162 162 46 | 9 3 7 10 162 162 47 | Domain Definitions follow (4I4) 48 | Conformational Search (2I4,2F12.6) 49 | Local Heating Residues follow (I4 or I4-I4) 50 | Final blank line 51 | -------------------------------------------------------------------------------- /ZMATS/SUM_7860.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 9.6202 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_7 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_7 1 4 | 3 C00 277 277 2 1.000000 1 90.000000 0 0.000000 M_7 1 5 | 4 C01 277 277 3 1.513900 2 90.000000 1 0.000000 M_7 1 6 | 5 O02 278 278 4 1.231279 3 121.082496 2 90.000000 M_7 1 7 | 6 H03 279 279 4 1.090173 3 117.662863 5 179.927579 M_7 1 8 | 7 O04 278 278 3 1.231331 4 121.082496 5 179.927579 M_7 1 9 | 8 H05 279 279 3 1.090219 4 117.662863 5 0.000000 M_7 1 10 | Geometry Variations follow (2I4,F12.6) 11 | Variable Bonds follow (I4) 12 | 4 13 | 5 14 | 6 15 | 7 16 | 8 17 | Additional Bonds follow (2I4) 18 | Harmonic Constraints follow (2I4,4F10.4) 19 | Variable Bond Angles follow (I4) 20 | 5 21 | 6 22 | 7 23 | 8 24 | Additional Bond Angles follow (3I4) 25 | 7 3 8 26 | 5 4 6 27 | Variable Dihedrals follow (3I4,F12.6) 28 | 6 160 160 2.000000 29 | 7 331 331 5.000000 30 | 8 67 67 15.000000 31 | Additional Dihedrals follow (6I4) 32 | 6 4 3 7 67 67 33 | 6 4 3 8 1 1 34 | 8 7 3 4 160 160 35 | Domain Definitions follow (4I4) 36 | Conformational Search (2I4,2F12.6) 37 | Local Heating Residues follow (I4 or I4-I4) 38 | Final blank line 39 | -------------------------------------------------------------------------------- /ZMATS/SUM_7865.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -4.2666 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_7 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_7 1 4 | 3 C00 465 465 2 1.000000 1 90.000000 0 0.000000 M_7 1 5 | 4 O01 466 466 3 1.230700 2 90.000000 1 0.000000 M_7 1 6 | 5 O02 467 467 3 1.340187 4 124.144256 2 90.000000 M_7 1 7 | 6 H03 279 279 3 1.089959 4 121.753974 5 179.927579 M_7 1 8 | 7 C04 468 468 5 1.417041 3 119.161250 4 0.000000 M_7 1 9 | 8 H05 469 469 7 1.089915 5 109.954515 3 179.927579 M_7 1 10 | 9 H06 469 469 7 1.090848 5 110.810143 3 60.305977 M_7 1 11 | 10 H07 469 469 7 1.090848 5 110.810143 3 -60.305977 M_7 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 5 3 6 32 | 8 7 9 33 | 9 7 10 34 | 8 7 10 35 | Variable Dihedrals follow (3I4,F12.6) 36 | 6 160 160 2.000000 37 | 7 182 182 2.000000 38 | 8 183 183 15.000000 39 | 9 183 183 15.000000 40 | 10 183 183 15.000000 41 | Additional Dihedrals follow (6I4) 42 | 6 3 5 7 181 181 43 | Domain Definitions follow (4I4) 44 | Conformational Search (2I4,2F12.6) 45 | Local Heating Residues follow (I4 or I4-I4) 46 | Final blank line 47 | -------------------------------------------------------------------------------- /ZMATS/SUM_8254.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 2.9021 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_8 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_8 1 4 | 3 O00 180 180 2 1.000000 1 90.000000 0 0.000000 M_8 1 5 | 4 C01 181 181 3 1.417200 2 90.000000 1 0.000000 M_8 1 6 | 5 C02 181 181 3 1.417126 4 112.474363 2 90.000000 M_8 1 7 | 6 H03 185 185 4 1.090093 3 109.589249 5 179.927579 M_8 1 8 | 7 H04 185 185 4 1.090847 3 111.178325 5 -60.635013 M_8 1 9 | 8 H05 185 185 4 1.090847 3 111.178325 5 60.635013 M_8 1 10 | 9 H06 185 185 5 1.090138 3 109.589249 4 179.927579 M_8 1 11 | 10 H07 185 185 5 1.090864 3 111.178325 4 60.635013 M_8 1 12 | 11 H08 185 185 5 1.090864 3 111.178325 4 -60.635013 M_8 1 13 | Geometry Variations follow (2I4,F12.6) 14 | Variable Bonds follow (I4) 15 | 4 16 | 5 17 | 6 18 | 7 19 | 8 20 | 9 21 | 10 22 | 11 23 | Additional Bonds follow (2I4) 24 | Harmonic Constraints follow (2I4,4F10.4) 25 | Variable Bond Angles follow (I4) 26 | 5 27 | 6 28 | 7 29 | 8 30 | 9 31 | 10 32 | 11 33 | Additional Bond Angles follow (3I4) 34 | 6 4 7 35 | 10 5 11 36 | 9 5 11 37 | 7 4 8 38 | 9 5 10 39 | 6 4 8 40 | Variable Dihedrals follow (3I4,F12.6) 41 | 6 12 12 15.000000 42 | 7 12 12 15.000000 43 | 8 12 12 15.000000 44 | 9 12 12 15.000000 45 | 10 12 12 15.000000 46 | 11 12 12 15.000000 47 | Additional Dihedrals follow (6I4) 48 | Domain Definitions follow (4I4) 49 | Conformational Search (2I4,2F12.6) 50 | Local Heating Residues follow (I4 or I4-I4) 51 | Final blank line 52 | -------------------------------------------------------------------------------- /ZMATS/SUM_878.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 0.2910 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_8 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_8 1 4 | 3 C00 415 415 2 1.000000 1 90.000000 0 0.000000 M_8 1 5 | 4 S01 417 417 3 1.834000 2 90.000000 1 0.000000 M_8 1 6 | 5 H02 416 416 3 1.088993 4 111.670670 2 90.000000 M_8 1 7 | 6 H03 416 416 3 1.089038 4 111.670670 5 119.951720 M_8 1 8 | 7 H04 416 416 3 1.089038 4 111.670670 5 -119.951720 M_8 1 9 | Geometry Variations follow (2I4,F12.6) 10 | Variable Bonds follow (I4) 11 | 4 12 | 5 13 | 6 14 | 7 15 | Additional Bonds follow (2I4) 16 | Harmonic Constraints follow (2I4,4F10.4) 17 | Variable Bond Angles follow (I4) 18 | 5 19 | 6 20 | 7 21 | Additional Bond Angles follow (3I4) 22 | 5 3 6 23 | 6 3 7 24 | 5 3 7 25 | Variable Dihedrals follow (3I4,F12.6) 26 | 6 0 0 2.000000 27 | 7 0 0 2.000000 28 | Additional Dihedrals follow (6I4) 29 | Domain Definitions follow (4I4) 30 | Conformational Search (2I4,2F12.6) 31 | Local Heating Residues follow (I4 or I4-I4) 32 | Final blank line 33 | -------------------------------------------------------------------------------- /ZMATS/SUM_887.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 6.9115 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_8 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_8 1 4 | 3 C00 418 418 2 1.000000 1 90.000000 0 0.000000 M_8 1 5 | 4 O01 420 420 3 1.319000 2 90.000000 1 0.000000 M_8 1 6 | 5 H02 419 419 3 1.125987 4 114.536206 2 90.000000 M_8 1 7 | 6 H03 419 419 3 1.125958 4 114.536206 5 119.951720 M_8 1 8 | 7 H04 419 419 3 1.125958 4 114.536206 5 -119.951720 M_8 1 9 | Geometry Variations follow (2I4,F12.6) 10 | Variable Bonds follow (I4) 11 | 4 12 | 5 13 | 6 14 | 7 15 | Additional Bonds follow (2I4) 16 | Harmonic Constraints follow (2I4,4F10.4) 17 | Variable Bond Angles follow (I4) 18 | 5 19 | 6 20 | 7 21 | Additional Bond Angles follow (3I4) 22 | 5 3 6 23 | 6 3 7 24 | 5 3 7 25 | Variable Dihedrals follow (3I4,F12.6) 26 | 6 0 0 2.000000 27 | 7 0 0 2.000000 28 | Additional Dihedrals follow (6I4) 29 | Domain Definitions follow (4I4) 30 | Conformational Search (2I4,2F12.6) 31 | Local Heating Residues follow (I4 or I4-I4) 32 | Final blank line 33 | -------------------------------------------------------------------------------- /ZMATS/SUM_9254.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 5.5149 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_9 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_9 1 4 | 3 C00 582 582 2 1.000000 1 90.000000 0 0.000000 M_9 1 5 | 4 C01 583 583 3 1.365257 2 90.000000 1 0.000000 M_9 1 6 | 5 O02 579 579 4 1.358031 3 110.442862 2 90.000000 M_9 1 7 | 6 C03 581 581 3 1.421265 4 103.255511 5 0.000000 M_9 1 8 | 7 N04 580 580 5 1.400111 4 108.256882 3 0.000000 M_9 1 9 | 8 H05 585 585 3 1.079974 4 127.682865 5 179.927579 M_9 1 10 | 9 H06 586 586 4 1.080054 3 133.339430 6 179.927579 M_9 1 11 | 10 H07 584 584 6 1.079939 3 128.703819 4 179.927579 M_9 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | 7 6 23 | Harmonic Constraints follow (2I4,4F10.4) 24 | Variable Bond Angles follow (I4) 25 | 5 26 | 6 27 | 7 28 | 8 29 | 9 30 | 10 31 | Additional Bond Angles follow (3I4) 32 | 5 4 9 33 | 6 3 8 34 | 3 6 7 35 | 7 6 10 36 | 5 7 6 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 165 165 2.000000 39 | 7 17 17 5.000000 40 | 8 165 165 2.000000 41 | 9 165 165 2.000000 42 | 10 165 165 2.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 6 3 8 165 165 45 | 8 3 4 9 165 165 46 | 8 3 6 10 165 165 47 | 5 7 6 10 165 165 48 | 7 5 4 9 165 165 49 | 8 6 3 4 162 162 50 | 9 5 4 3 162 162 51 | 7 3 6 10 162 162 52 | Domain Definitions follow (4I4) 53 | Conformational Search (2I4,2F12.6) 54 | Local Heating Residues follow (I4 or I4-I4) 55 | Final blank line 56 | -------------------------------------------------------------------------------- /ZMATS/SUM_9255.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 3.8765 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_9 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_9 1 4 | 3 C00 572 572 2 1.000000 1 90.000000 0 0.000000 M_9 1 5 | 4 N01 573 573 3 1.330114 2 90.000000 1 0.000000 M_9 1 6 | 5 C02 574 574 4 1.387936 3 104.376334 2 90.000000 M_9 1 7 | 6 O03 571 571 3 1.358770 4 113.845304 5 0.000000 M_9 1 8 | 7 C04 575 575 5 1.360813 4 108.317216 3 0.000000 M_9 1 9 | 8 H05 576 576 3 1.080038 4 124.491183 5 179.927579 M_9 1 10 | 9 H06 577 577 5 1.080044 4 121.686608 3 179.927579 M_9 1 11 | 10 H07 578 578 7 1.080007 5 133.893691 4 179.927579 M_9 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | 7 6 23 | Harmonic Constraints follow (2I4,4F10.4) 24 | Variable Bond Angles follow (I4) 25 | 5 26 | 6 27 | 7 28 | 8 29 | 9 30 | 10 31 | Additional Bond Angles follow (3I4) 32 | 7 5 9 33 | 6 3 8 34 | 3 6 7 35 | 6 7 10 36 | 5 7 6 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 165 165 2.000000 39 | 7 165 165 2.000000 40 | 8 165 165 2.000000 41 | 9 165 165 2.000000 42 | 10 165 165 2.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 6 3 8 12 12 45 | 9 5 7 10 170 170 46 | 6 7 5 9 170 170 47 | 3 6 7 10 165 165 48 | 8 6 3 4 162 162 49 | 9 7 5 4 162 162 50 | 6 5 7 10 162 162 51 | Domain Definitions follow (4I4) 52 | Conformational Search (2I4,2F12.6) 53 | Local Heating Residues follow (I4 or I4-I4) 54 | Final blank line 55 | -------------------------------------------------------------------------------- /ZMATS/SUM_9256.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 3.2214 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_9 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_9 1 4 | 3 C00 634 634 2 1.000000 1 90.000000 0 0.000000 M_9 1 5 | 4 N01 635 635 3 1.333867 2 90.000000 1 0.000000 M_9 1 6 | 5 C02 636 636 4 1.399781 3 110.932769 2 90.000000 M_9 1 7 | 6 S03 633 633 3 1.749104 4 115.675120 5 0.000000 M_9 1 8 | 7 C04 637 637 5 1.363385 4 113.282760 3 0.000000 M_9 1 9 | 8 H05 638 638 3 1.080030 4 125.400069 5 179.927579 M_9 1 10 | 9 H06 639 639 5 1.080004 4 119.161250 3 179.927579 M_9 1 11 | 10 H07 640 640 7 1.080007 5 132.245802 4 179.927579 M_9 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | 7 6 23 | Harmonic Constraints follow (2I4,4F10.4) 24 | Variable Bond Angles follow (I4) 25 | 5 26 | 6 27 | 7 28 | 8 29 | 9 30 | 10 31 | Additional Bond Angles follow (3I4) 32 | 7 5 9 33 | 6 3 8 34 | 3 6 7 35 | 6 7 10 36 | 5 7 6 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 165 165 2.000000 39 | 7 165 165 2.000000 40 | 8 165 165 2.000000 41 | 9 165 165 2.000000 42 | 10 165 165 2.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 6 3 8 165 165 45 | 9 5 7 10 170 170 46 | 6 7 5 9 170 170 47 | 3 6 7 10 165 165 48 | 8 6 3 4 162 162 49 | 9 7 5 4 162 162 50 | 6 5 7 10 162 162 51 | Domain Definitions follow (4I4) 52 | Conformational Search (2I4,2F12.6) 53 | Local Heating Residues follow (I4 or I4-I4) 54 | Final blank line 55 | -------------------------------------------------------------------------------- /ZMATS/SUM_9620.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = 0.2029 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_9 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_9 1 4 | 3 C00 957 957 2 1.000000 1 90.000000 0 0.000000 M_9 1 5 | 4 C01 135 135 3 1.530700 2 90.000000 1 0.000000 M_9 1 6 | 5 H02 140 140 4 1.090385 3 110.932769 2 90.000000 M_9 1 7 | 6 F03 956 956 3 1.331775 4 109.832666 5 59.909705 M_9 1 8 | 7 H04 958 958 3 1.090507 4 111.609035 5 179.927579 M_9 1 9 | 8 H05 958 958 3 1.090529 4 111.609035 5 -59.245691 M_9 1 10 | 9 H06 140 140 4 1.090165 3 111.055496 6 -179.927579 M_9 1 11 | 10 H07 140 140 4 1.090366 3 110.932769 6 -59.909705 M_9 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 6 3 7 32 | 7 3 8 33 | 5 4 9 34 | 5 4 10 35 | 6 3 8 36 | 9 4 10 37 | Variable Dihedrals follow (3I4,F12.6) 38 | 6 147 147 15.000000 39 | 7 1 1 15.000000 40 | 8 1 1 15.000000 41 | 9 147 147 15.000000 42 | 10 147 147 15.000000 43 | Additional Dihedrals follow (6I4) 44 | 7 3 4 10 1 1 45 | 8 3 4 10 1 1 46 | 8 3 4 9 1 1 47 | 7 3 4 9 1 1 48 | Domain Definitions follow (4I4) 49 | Conformational Search (2I4,2F12.6) 50 | Local Heating Residues follow (I4 or I4-I4) 51 | Final blank line 52 | -------------------------------------------------------------------------------- /ZMATS/SUM_971.z: -------------------------------------------------------------------------------- 1 | BOSS Z-Matrix with LSDautozmat Tot. E = -10.1444 2 | 1 DUM -1 -1 0 0.000000 0 0.000000 0 0.000000 M_9 1 3 | 2 DUM -1 -1 1 1.000000 0 0.000000 0 0.000000 M_9 1 4 | 3 C00 267 267 2 1.000000 1 90.000000 0 0.000000 M_9 1 5 | 4 C01 267 267 3 1.524600 2 90.000000 1 0.000000 M_9 1 6 | 5 O02 269 269 4 1.228492 3 122.159209 2 90.000000 M_9 1 7 | 6 O03 268 268 4 1.358769 3 119.555710 5 179.927579 M_9 1 8 | 7 O04 269 269 3 1.228492 4 122.159209 5 179.927579 M_9 1 9 | 8 O05 268 268 3 1.358769 4 119.555710 5 0.000000 M_9 1 10 | 9 H06 270 270 6 0.941494 4 107.714809 3 179.927579 M_9 1 11 | 10 H07 270 270 8 0.941494 3 107.714809 4 179.927579 M_9 1 12 | Geometry Variations follow (2I4,F12.6) 13 | Variable Bonds follow (I4) 14 | 4 15 | 5 16 | 6 17 | 7 18 | 8 19 | 9 20 | 10 21 | Additional Bonds follow (2I4) 22 | Harmonic Constraints follow (2I4,4F10.4) 23 | Variable Bond Angles follow (I4) 24 | 5 25 | 6 26 | 7 27 | 8 28 | 9 29 | 10 30 | Additional Bond Angles follow (3I4) 31 | 7 3 8 32 | 5 4 6 33 | Variable Dihedrals follow (3I4,F12.6) 34 | 6 160 160 2.000000 35 | 7 331 331 5.000000 36 | 8 331 331 5.000000 37 | 9 119 119 2.000000 38 | 10 119 119 2.000000 39 | Additional Dihedrals follow (6I4) 40 | 5 4 6 9 102 102 41 | 6 4 3 7 331 331 42 | 6 4 3 8 331 331 43 | 7 3 8 10 102 102 44 | 8 7 3 4 160 160 45 | Domain Definitions follow (4I4) 46 | Conformational Search (2I4,2F12.6) 47 | Local Heating Residues follow (I4 or I4-I4) 48 | Final blank line 49 | -------------------------------------------------------------------------------- /ZMATS/log: -------------------------------------------------------------------------------- 1 | MM Single-Point Calculation 2 | Thu Aug 2 15:19:25 EDT 2018 3 | 0.730u 0.021s 0:00.76 98.6% 0+0k 0+0io 157pf+0w 4 | -------------------------------------------------------------------------------- /ZMATS/plt.pdb: -------------------------------------------------------------------------------- 1 | REMARK BOSS Z-Matrix with LSDautozmat 2 | REMARK Created by BOSS 4.9 Feb 12 Linux 3 | ATOM 1 C00 M_7 1 1.000 1.000 0.000 4 | ATOM 2 C01 M_7 1 -0.413 1.000 0.000 5 | ATOM 3 C02 M_7 1 1.691 1.000 -1.228 6 | ATOM 4 C03 M_7 1 -1.102 1.353 -1.180 7 | ATOM 5 H04 M_7 1 1.549 0.887 0.923 8 | ATOM 6 C05 M_7 1 -0.409 1.348 -2.408 9 | ATOM 7 C06 M_7 1 0.954 1.000 -2.432 10 | ATOM 8 C07 M_7 1 -1.169 0.390 1.181 11 | ATOM 9 C08 M_7 1 -1.488 -1.143 1.000 12 | ATOM 10 C09 M_7 1 -0.813 -1.767 -0.223 13 | ATOM 11 C0A M_7 1 -1.487 -1.774 -1.464 14 | ATOM 12 H0B M_7 1 -2.170 1.506 -1.165 15 | ATOM 13 C0C M_7 1 -0.736 -1.783 -2.657 16 | ATOM 14 H0D M_7 1 -2.559 -1.653 -1.507 17 | ATOM 15 C0E M_7 1 0.673 -1.784 -2.582 18 | ATOM 16 C0F M_7 1 1.299 -2.135 -1.365 19 | ATOM 17 C0G M_7 1 0.551 -2.125 -0.174 20 | ATOM 18 C0H M_7 1 1.496 -1.178 -3.720 21 | ATOM 19 C0I M_7 1 1.553 0.385 -3.698 22 | ATOM 20 H0J M_7 1 -0.953 1.500 -3.328 23 | ATOM 21 H0K M_7 1 2.764 0.880 -1.233 24 | ATOM 22 H0M M_7 1 -0.569 0.529 2.081 25 | ATOM 23 H0N M_7 1 -2.089 0.949 1.347 26 | ATOM 24 H0O M_7 1 -1.192 -1.695 1.893 27 | ATOM 25 H0P M_7 1 -2.566 -1.277 0.906 28 | ATOM 26 H0Q M_7 1 -1.243 -1.669 -3.603 29 | ATOM 27 H0R M_7 1 2.367 -2.288 -1.322 30 | ATOM 28 H0S M_7 1 1.051 -2.271 0.771 31 | ATOM 29 H0T M_7 1 2.505 -1.589 -3.668 32 | ATOM 30 H0U M_7 1 1.087 -1.509 -4.675 33 | ATOM 31 H0V M_7 1 1.028 0.796 -4.560 34 | ATOM 32 H0W M_7 1 2.590 0.707 -3.799 35 | END 36 | --------------------------------------------------------------------------------