{"Molecule":"Acebutolol","LCALC_STRAIN":0.29,"LCALC_FE":34.7,"LCALC_NA":4,"LCALC_ND":3,"LCALC_NDA":7,"LCALC_NH":24,"LCALC_NHE":6,"LCALC_NRB":7,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":666.6,"LCALC_PSA":75,"LCALC_EHSA":-12,"LCALC_VDWVOL":378.5,"LCALC_SAVOL":1144.8,"LCALC_MLOGP":1.3,"LCALC_MSOL":0.00163,"LCALC_NO":6,"LCALC_SLOGP":1.2,"LCALC_SSOL":0.0021,"LCALC_NPSA":591.6,"LCALC_RGYRATION":5.8,"LCALC_NSTEREO":1} {"Molecule":"Alcohol","LCALC_STRAIN":0,"LCALC_FE":6.9,"LCALC_NA":1,"LCALC_ND":1,"LCALC_NDA":2,"LCALC_NH":3,"LCALC_NHE":1,"LCALC_NRB":0,"LCALC_NR":0,"LCALC_NAR":0,"LCALC_SA":219.9,"LCALC_PSA":54.1,"LCALC_EHSA":-5.6,"LCALC_VDWVOL":59.5,"LCALC_SAVOL":256.3,"LCALC_MLOGP":-0.2,"LCALC_MSOL":4.05,"LCALC_NO":1,"LCALC_SLOGP":-0.1,"LCALC_SSOL":3.81,"LCALC_NPSA":165.8,"LCALC_RGYRATION":1.6,"LCALC_NSTEREO":0} {"Molecule":"Aldosterone","LCALC_STRAIN":0.27,"LCALC_FE":26.9,"LCALC_NA":5,"LCALC_ND":2,"LCALC_NDA":7,"LCALC_NH":26,"LCALC_NHE":5,"LCALC_NRB":3,"LCALC_NR":4,"LCALC_NAR":0,"LCALC_SA":545.5,"LCALC_PSA":163.6,"LCALC_EHSA":-14.6,"LCALC_VDWVOL":367.3,"LCALC_SAVOL":993.5,"LCALC_MLOGP":1.5,"LCALC_MSOL":0.00074,"LCALC_NO":5,"LCALC_SLOGP":0.5,"LCALC_SSOL":0.00558,"LCALC_NPSA":381.9,"LCALC_RGYRATION":3.8,"LCALC_NSTEREO":7} {"Molecule":"Antipyrine","LCALC_STRAIN":1.21,"LCALC_FE":20.8,"LCALC_NA":1,"LCALC_ND":0,"LCALC_NDA":1,"LCALC_NH":14,"LCALC_NHE":3,"LCALC_NRB":0,"LCALC_NR":2,"LCALC_NAR":2,"LCALC_SA":396.1,"LCALC_PSA":33.9,"LCALC_EHSA":-3.1,"LCALC_VDWVOL":223,"LCALC_SAVOL":666.1,"LCALC_MLOGP":2,"LCALC_MSOL":0.00485,"LCALC_NO":3,"LCALC_SLOGP":0.6,"LCALC_SSOL":0.0832,"LCALC_NPSA":362.2,"LCALC_RGYRATION":3.2,"LCALC_NSTEREO":0} {"Molecule":"Ascorbic","LCALC_STRAIN":0,"LCALC_FE":30.3,"LCALC_NA":6,"LCALC_ND":4,"LCALC_NDA":10,"LCALC_NH":12,"LCALC_NHE":6,"LCALC_NRB":2,"LCALC_NR":1,"LCALC_NAR":0,"LCALC_SA":335.6,"LCALC_PSA":219.8,"LCALC_EHSA":-21.6,"LCALC_VDWVOL":146.2,"LCALC_SAVOL":495.8,"LCALC_MLOGP":-2.3,"LCALC_MSOL":31.8,"LCALC_NO":6,"LCALC_SLOGP":-1.9,"LCALC_SSOL":13.2,"LCALC_NPSA":115.8,"LCALC_RGYRATION":2.7,"LCALC_NSTEREO":2} {"Molecule":"Atenolol","LCALC_STRAIN":0.01,"LCALC_FE":30.4,"LCALC_NA":3,"LCALC_ND":3,"LCALC_NDA":6,"LCALC_NH":19,"LCALC_NHE":5,"LCALC_NRB":7,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":569.7,"LCALC_PSA":140.2,"LCALC_EHSA":-19.6,"LCALC_VDWVOL":301.8,"LCALC_SAVOL":929.2,"LCALC_MLOGP":0.9,"LCALC_MSOL":0.0115,"LCALC_NO":5,"LCALC_SLOGP":0,"LCALC_SSOL":0.0744,"LCALC_NPSA":429.5,"LCALC_RGYRATION":5.1,"LCALC_NSTEREO":1} {"Molecule":"Atropine","LCALC_STRAIN":1.62,"LCALC_FE":24.6,"LCALC_NA":3,"LCALC_ND":2,"LCALC_NDA":5,"LCALC_NH":21,"LCALC_NHE":4,"LCALC_NRB":4,"LCALC_NR":3,"LCALC_NAR":1,"LCALC_SA":580.9,"LCALC_PSA":47.7,"LCALC_EHSA":-9.2,"LCALC_VDWVOL":324.6,"LCALC_SAVOL":942.8,"LCALC_MLOGP":2.2,"LCALC_MSOL":0.00063,"LCALC_NO":4,"LCALC_SLOGP":1.9,"LCALC_SSOL":0.00113,"LCALC_NPSA":533.3,"LCALC_RGYRATION":4.2,"LCALC_NSTEREO":3} {"Molecule":"Baclofen","LCALC_STRAIN":0.92,"LCALC_FE":17.9,"LCALC_NA":2,"LCALC_ND":1,"LCALC_NDA":3,"LCALC_NH":14,"LCALC_NHE":4,"LCALC_NRB":4,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":409.1,"LCALC_PSA":123.1,"LCALC_EHSA":-110.9,"LCALC_VDWVOL":221.2,"LCALC_SAVOL":671.5,"LCALC_MLOGP":2.1,"LCALC_MSOL":0.00275,"LCALC_NO":3,"LCALC_SLOGP":-1.3,"LCALC_SSOL":2.35,"LCALC_NPSA":286,"LCALC_RGYRATION":2.9,"LCALC_NSTEREO":1} {"Molecule":"Bicuculliine","LCALC_STRAIN":1.44,"LCALC_FE":35.3,"LCALC_NA":6,"LCALC_ND":1,"LCALC_NDA":7,"LCALC_NH":27,"LCALC_NHE":7,"LCALC_NRB":1,"LCALC_NR":6,"LCALC_NAR":2,"LCALC_SA":574,"LCALC_PSA":119.1,"LCALC_EHSA":-12,"LCALC_VDWVOL":359,"LCALC_SAVOL":993.3,"LCALC_MLOGP":3,"LCALC_MSOL":0.00003,"LCALC_NO":7,"LCALC_SLOGP":2.3,"LCALC_SSOL":0.00014,"LCALC_NPSA":455,"LCALC_RGYRATION":3.8,"LCALC_NSTEREO":2} {"Molecule":"Bromperidol","LCALC_STRAIN":0.1,"LCALC_FE":31.8,"LCALC_NA":2,"LCALC_ND":2,"LCALC_NDA":4,"LCALC_NH":26,"LCALC_NHE":5,"LCALC_NRB":5,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":665.1,"LCALC_PSA":46.6,"LCALC_EHSA":-9.4,"LCALC_VDWVOL":418,"LCALC_SAVOL":1184.8,"LCALC_MLOGP":3.8,"LCALC_MSOL":2.79e-06,"LCALC_NO":3,"LCALC_SLOGP":4.4,"LCALC_SSOL":8.56e-07,"LCALC_NPSA":618.5,"LCALC_RGYRATION":5.3,"LCALC_NSTEREO":0} {"Molecule":"Bupropion","LCALC_STRAIN":0,"LCALC_FE":21.4,"LCALC_NA":1,"LCALC_ND":1,"LCALC_NDA":2,"LCALC_NH":16,"LCALC_NHE":3,"LCALC_NRB":3,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":480.4,"LCALC_PSA":28.3,"LCALC_EHSA":-5.8,"LCALC_VDWVOL":274.6,"LCALC_SAVOL":808.6,"LCALC_MLOGP":2.9,"LCALC_MSOL":0.00033,"LCALC_NO":2,"LCALC_SLOGP":3.9,"LCALC_SSOL":0.00006,"LCALC_NPSA":452.1,"LCALC_RGYRATION":3.7,"LCALC_NSTEREO":1} {"Molecule":"Caffeine","LCALC_STRAIN":0,"LCALC_FE":21.7,"LCALC_NA":3,"LCALC_ND":0,"LCALC_NDA":3,"LCALC_NH":14,"LCALC_NHE":6,"LCALC_NRB":0,"LCALC_NR":2,"LCALC_NAR":2,"LCALC_SA":364.5,"LCALC_PSA":49.6,"LCALC_EHSA":-6.7,"LCALC_VDWVOL":197.8,"LCALC_SAVOL":611.8,"LCALC_MLOGP":0.7,"LCALC_MSOL":0.0567,"LCALC_NO":6,"LCALC_SLOGP":0.2,"LCALC_SSOL":0.177,"LCALC_NPSA":314.9,"LCALC_RGYRATION":3,"LCALC_NSTEREO":0} {"Molecule":"Carbamazepine","LCALC_STRAIN":0.05,"LCALC_FE":25.3,"LCALC_NA":1,"LCALC_ND":1,"LCALC_NDA":2,"LCALC_NH":18,"LCALC_NHE":3,"LCALC_NRB":0,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":457.8,"LCALC_PSA":86.8,"LCALC_EHSA":-10.6,"LCALC_VDWVOL":266.2,"LCALC_SAVOL":757.8,"LCALC_MLOGP":3.1,"LCALC_MSOL":0.00025,"LCALC_NO":3,"LCALC_SLOGP":2.2,"LCALC_SSOL":0.00143,"LCALC_NPSA":370.9,"LCALC_RGYRATION":3.2,"LCALC_NSTEREO":0} {"Molecule":"Carbanilic","LCALC_STRAIN":-0.01,"LCALC_FE":38.8,"LCALC_NA":3,"LCALC_ND":2,"LCALC_NDA":5,"LCALC_NH":26,"LCALC_NHE":5,"LCALC_NRB":11,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":773.5,"LCALC_PSA":21,"LCALC_EHSA":-1.5,"LCALC_VDWVOL":439.7,"LCALC_SAVOL":1303.6,"LCALC_MLOGP":4.6,"LCALC_MSOL":1.64e-06,"LCALC_NO":5,"LCALC_SLOGP":5.9,"LCALC_SSOL":1.31e-07,"LCALC_NPSA":752.4,"LCALC_RGYRATION":5.9,"LCALC_NSTEREO":1} {"Molecule":"Carebastine","LCALC_STRAIN":1.14,"LCALC_FE":32.9,"LCALC_NA":4,"LCALC_ND":1,"LCALC_NDA":5,"LCALC_NH":37,"LCALC_NHE":5,"LCALC_NRB":10,"LCALC_NR":4,"LCALC_NAR":3,"LCALC_SA":855.2,"LCALC_PSA":100.1,"LCALC_EHSA":-66.1,"LCALC_VDWVOL":582.2,"LCALC_SAVOL":1605.2,"LCALC_MLOGP":4.6,"LCALC_MSOL":1.87e-07,"LCALC_NO":5,"LCALC_SLOGP":2.8,"LCALC_SSOL":5.49e-06,"LCALC_NPSA":755,"LCALC_RGYRATION":6.9,"LCALC_NSTEREO":0} {"Molecule":"Cetirizine","LCALC_STRAIN":1.12,"LCALC_FE":34.6,"LCALC_NA":3,"LCALC_ND":2,"LCALC_NDA":5,"LCALC_NH":27,"LCALC_NHE":6,"LCALC_NRB":8,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":717.8,"LCALC_PSA":99.6,"LCALC_EHSA":-83.1,"LCALC_VDWVOL":426.9,"LCALC_SAVOL":1209.2,"LCALC_MLOGP":3.1,"LCALC_MSOL":0.00002,"LCALC_NO":5,"LCALC_SLOGP":-0.6,"LCALC_SSOL":0.0301,"LCALC_NPSA":618.3,"LCALC_RGYRATION":4.3,"LCALC_NSTEREO":1} {"Molecule":"Chloramphenicol"} {"Molecule":"Chlorpromazine","LCALC_STRAIN":0,"LCALC_FE":36.6,"LCALC_NA":1,"LCALC_ND":1,"LCALC_NDA":2,"LCALC_NH":21,"LCALC_NHE":4,"LCALC_NRB":4,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":545.1,"LCALC_PSA":7.8,"LCALC_EHSA":-10.9,"LCALC_VDWVOL":351.7,"LCALC_SAVOL":987.9,"LCALC_MLOGP":4.4,"LCALC_MSOL":4.66e-06,"LCALC_NO":2,"LCALC_SLOGP":5.2,"LCALC_SSOL":1.05e-06,"LCALC_NPSA":537.3,"LCALC_RGYRATION":4,"LCALC_NSTEREO":0} {"Molecule":"Clonidine","LCALC_STRAIN":0.02,"LCALC_FE":18.2,"LCALC_NA":1,"LCALC_ND":2,"LCALC_NDA":3,"LCALC_NH":14,"LCALC_NHE":5,"LCALC_NRB":0,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":462.6,"LCALC_PSA":44,"LCALC_EHSA":-8.3,"LCALC_VDWVOL":230.1,"LCALC_SAVOL":697.1,"LCALC_MLOGP":3.5,"LCALC_MSOL":0.00014,"LCALC_NO":3,"LCALC_SLOGP":1.9,"LCALC_SSOL":0.00346,"LCALC_NPSA":418.6,"LCALC_RGYRATION":3.2,"LCALC_NSTEREO":0} {"Molecule":"Codeine","LCALC_STRAIN":2.43,"LCALC_FE":26.6,"LCALC_NA":3,"LCALC_ND":2,"LCALC_NDA":5,"LCALC_NH":22,"LCALC_NHE":4,"LCALC_NRB":0,"LCALC_NR":5,"LCALC_NAR":1,"LCALC_SA":521.4,"LCALC_PSA":51.4,"LCALC_EHSA":-12.3,"LCALC_VDWVOL":310.4,"LCALC_SAVOL":861.1,"LCALC_MLOGP":2.2,"LCALC_MSOL":0.00057,"LCALC_NO":4,"LCALC_SLOGP":2,"LCALC_SSOL":0.00086,"LCALC_NPSA":469.9,"LCALC_RGYRATION":3.4,"LCALC_NSTEREO":5} {"Molecule":"Corticosterone","LCALC_STRAIN":0.17,"LCALC_FE":26.5,"LCALC_NA":4,"LCALC_ND":2,"LCALC_NDA":6,"LCALC_NH":25,"LCALC_NHE":4,"LCALC_NRB":2,"LCALC_NR":4,"LCALC_NAR":0,"LCALC_SA":625.3,"LCALC_PSA":126,"LCALC_EHSA":-10.1,"LCALC_VDWVOL":363.7,"LCALC_SAVOL":983.2,"LCALC_MLOGP":2.4,"LCALC_MSOL":0.00017,"LCALC_NO":4,"LCALC_SLOGP":2,"LCALC_SSOL":0.00038,"LCALC_NPSA":499.3,"LCALC_RGYRATION":3.7,"LCALC_NSTEREO":7} {"Molecule":"Cytarabine","LCALC_STRAIN":1.12,"LCALC_FE":31.7,"LCALC_NA":5,"LCALC_ND":5,"LCALC_NDA":10,"LCALC_NH":17,"LCALC_NHE":8,"LCALC_NRB":2,"LCALC_NR":2,"LCALC_NAR":0,"LCALC_SA":397.6,"LCALC_PSA":202,"LCALC_EHSA":-19.5,"LCALC_VDWVOL":222.3,"LCALC_SAVOL":687.4,"LCALC_MLOGP":-1.6,"LCALC_MSOL":2.45,"LCALC_NO":8,"LCALC_SLOGP":-2.3,"LCALC_SSOL":8.8,"LCALC_NPSA":195.6,"LCALC_RGYRATION":3.4,"LCALC_NSTEREO":4} {"Molecule":"Desipramine","LCALC_STRAIN":1.18,"LCALC_FE":35.8,"LCALC_NA":0,"LCALC_ND":1,"LCALC_NDA":1,"LCALC_NH":20,"LCALC_NHE":2,"LCALC_NRB":4,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":570.7,"LCALC_PSA":19.6,"LCALC_EHSA":-22.2,"LCALC_VDWVOL":328.3,"LCALC_SAVOL":932.9,"LCALC_MLOGP":3.6,"LCALC_MSOL":0.00005,"LCALC_NO":2,"LCALC_SLOGP":4.8,"LCALC_SSOL":5.65e-06,"LCALC_NPSA":551.1,"LCALC_RGYRATION":3.8,"LCALC_NSTEREO":0} {"Molecule":"Diacetylmorphine","LCALC_STRAIN":2.64,"LCALC_FE":25.3,"LCALC_NA":5,"LCALC_ND":1,"LCALC_NDA":6,"LCALC_NH":27,"LCALC_NHE":6,"LCALC_NRB":1,"LCALC_NR":5,"LCALC_NAR":1,"LCALC_SA":633,"LCALC_PSA":69.9,"LCALC_EHSA":-11.6,"LCALC_VDWVOL":378.3,"LCALC_SAVOL":1069.2,"LCALC_MLOGP":2.7,"LCALC_MSOL":0.00006,"LCALC_NO":6,"LCALC_SLOGP":1.8,"LCALC_SSOL":0.00037,"LCALC_NPSA":563.1,"LCALC_RGYRATION":4,"LCALC_NSTEREO":5} {"Molecule":"Diazepam","LCALC_STRAIN":0.02,"LCALC_FE":27.5,"LCALC_NA":2,"LCALC_ND":0,"LCALC_NDA":2,"LCALC_NH":20,"LCALC_NHE":4,"LCALC_NRB":0,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":506.8,"LCALC_PSA":43.8,"LCALC_EHSA":-4.9,"LCALC_VDWVOL":306.3,"LCALC_SAVOL":871.7,"LCALC_MLOGP":3.4,"LCALC_MSOL":0.00007,"LCALC_NO":3,"LCALC_SLOGP":2.7,"LCALC_SSOL":0.00026,"LCALC_NPSA":463,"LCALC_RGYRATION":3.5,"LCALC_NSTEREO":0} {"Molecule":"Dopamine","LCALC_STRAIN":0,"LCALC_FE":16.4,"LCALC_NA":2,"LCALC_ND":3,"LCALC_NDA":5,"LCALC_NH":11,"LCALC_NHE":3,"LCALC_NRB":2,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":333.8,"LCALC_PSA":143.7,"LCALC_EHSA":-79.1,"LCALC_VDWVOL":165.6,"LCALC_SAVOL":531.8,"LCALC_MLOGP":1.3,"LCALC_MSOL":0.04,"LCALC_NO":3,"LCALC_SLOGP":0.4,"LCALC_SSOL":0.224,"LCALC_NPSA":190.1,"LCALC_RGYRATION":3.1,"LCALC_NSTEREO":0} {"Molecule":"Epinephrine","LCALC_STRAIN":0,"LCALC_FE":23,"LCALC_NA":3,"LCALC_ND":4,"LCALC_NDA":7,"LCALC_NH":13,"LCALC_NHE":4,"LCALC_NRB":3,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":387.2,"LCALC_PSA":130.2,"LCALC_EHSA":-35,"LCALC_VDWVOL":193.7,"LCALC_SAVOL":614.4,"LCALC_MLOGP":0.8,"LCALC_MSOL":0.0634,"LCALC_NO":4,"LCALC_SLOGP":-0.7,"LCALC_SSOL":1.12,"LCALC_NPSA":257,"LCALC_RGYRATION":3.3,"LCALC_NSTEREO":1} {"Molecule":"Felbamate","LCALC_STRAIN":0.03,"LCALC_FE":5.6,"LCALC_NA":4,"LCALC_ND":2,"LCALC_NDA":6,"LCALC_NH":17,"LCALC_NHE":6,"LCALC_NRB":5,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":490.1,"LCALC_PSA":214.2,"LCALC_EHSA":-24.5,"LCALC_VDWVOL":250.9,"LCALC_SAVOL":774.5,"LCALC_MLOGP":1.8,"LCALC_MSOL":0.00319,"LCALC_NO":6,"LCALC_SLOGP":0.8,"LCALC_SSOL":0.0257,"LCALC_NPSA":275.8,"LCALC_RGYRATION":3.5,"LCALC_NSTEREO":0} {"Molecule":"Fluphenazine","LCALC_STRAIN":0.04,"LCALC_FE":51.4,"LCALC_NA":2,"LCALC_ND":3,"LCALC_NDA":5,"LCALC_NH":30,"LCALC_NHE":8,"LCALC_NRB":7,"LCALC_NR":4,"LCALC_NAR":2,"LCALC_SA":703,"LCALC_PSA":44,"LCALC_EHSA":-10.7,"LCALC_VDWVOL":452.4,"LCALC_SAVOL":1258.7,"LCALC_MLOGP":3.8,"LCALC_MSOL":2.43e-06,"LCALC_NO":4,"LCALC_SLOGP":4.1,"LCALC_SSOL":1.16e-06,"LCALC_NPSA":659.1,"LCALC_RGYRATION":4.8,"LCALC_NSTEREO":0} {"Molecule":"Glutamine","LCALC_STRAIN":4.22,"LCALC_FE":18.7,"LCALC_NA":3,"LCALC_ND":2,"LCALC_NDA":5,"LCALC_NH":10,"LCALC_NHE":5,"LCALC_NRB":4,"LCALC_NR":0,"LCALC_NAR":0,"LCALC_SA":307.7,"LCALC_PSA":213.6,"LCALC_EHSA":-126.7,"LCALC_VDWVOL":139.4,"LCALC_SAVOL":482.8,"LCALC_MLOGP":-3.4,"LCALC_MSOL":393,"LCALC_NO":5,"LCALC_SLOGP":-4.5,"LCALC_SSOL":3710,"LCALC_NPSA":94.1,"LCALC_RGYRATION":2.6,"LCALC_NSTEREO":1} {"Molecule":"Haloperidol","LCALC_STRAIN":0.07,"LCALC_FE":32.1,"LCALC_NA":2,"LCALC_ND":2,"LCALC_NDA":4,"LCALC_NH":26,"LCALC_NHE":5,"LCALC_NRB":5,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":652.3,"LCALC_PSA":46.6,"LCALC_EHSA":-8.9,"LCALC_VDWVOL":411.4,"LCALC_SAVOL":1168.8,"LCALC_MLOGP":3.7,"LCALC_MSOL":7.25e-06,"LCALC_NO":3,"LCALC_SLOGP":4.2,"LCALC_SSOL":2.92e-06,"LCALC_NPSA":605.7,"LCALC_RGYRATION":5.2,"LCALC_NSTEREO":0} {"Molecule":"Heptacaine","LCALC_STRAIN":-0.03,"LCALC_FE":38.5,"LCALC_NA":3,"LCALC_ND":2,"LCALC_NDA":5,"LCALC_NH":26,"LCALC_NHE":5,"LCALC_NRB":9,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":751.5,"LCALC_PSA":35.3,"LCALC_EHSA":-6.3,"LCALC_VDWVOL":430.8,"LCALC_SAVOL":1292.5,"LCALC_MLOGP":4.2,"LCALC_MSOL":3.66e-06,"LCALC_NO":5,"LCALC_SLOGP":5.8,"LCALC_SSOL":1.46e-07,"LCALC_NPSA":716.2,"LCALC_RGYRATION":6.1,"LCALC_NSTEREO":0} {"Molecule":"Histamine","LCALC_STRAIN":0.01,"LCALC_FE":16,"LCALC_NA":1,"LCALC_ND":2,"LCALC_NDA":3,"LCALC_NH":8,"LCALC_NHE":3,"LCALC_NRB":2,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":292.8,"LCALC_PSA":100.9,"LCALC_EHSA":-59.8,"LCALC_VDWVOL":128.5,"LCALC_SAVOL":439.7,"LCALC_MLOGP":0.2,"LCALC_MSOL":0.681,"LCALC_NO":3,"LCALC_SLOGP":-0.7,"LCALC_SSOL":4.01,"LCALC_NPSA":191.9,"LCALC_RGYRATION":2.7,"LCALC_NSTEREO":0} {"Molecule":"Hydrocortisone","LCALC_STRAIN":0.1,"LCALC_FE":29.6,"LCALC_NA":5,"LCALC_ND":3,"LCALC_NDA":8,"LCALC_NH":26,"LCALC_NHE":5,"LCALC_NRB":2,"LCALC_NR":4,"LCALC_NAR":0,"LCALC_SA":555.6,"LCALC_PSA":158.2,"LCALC_EHSA":-13.6,"LCALC_VDWVOL":369.5,"LCALC_SAVOL":994.2,"LCALC_MLOGP":1.6,"LCALC_MSOL":0.0006,"LCALC_NO":5,"LCALC_SLOGP":1.6,"LCALC_SSOL":0.0006,"LCALC_NPSA":397.4,"LCALC_RGYRATION":3.7,"LCALC_NSTEREO":7} {"Molecule":"Hydroxyzine","LCALC_STRAIN":0.11,"LCALC_FE":37.8,"LCALC_NA":2,"LCALC_ND":3,"LCALC_NDA":5,"LCALC_NH":26,"LCALC_NHE":5,"LCALC_NRB":8,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":720,"LCALC_PSA":54.3,"LCALC_EHSA":-11.1,"LCALC_VDWVOL":425.2,"LCALC_SAVOL":1205.3,"LCALC_MLOGP":3.2,"LCALC_MSOL":0.00002,"LCALC_NO":4,"LCALC_SLOGP":2.4,"LCALC_SSOL":0.00011,"LCALC_NPSA":665.7,"LCALC_RGYRATION":4.5,"LCALC_NSTEREO":1} {"Molecule":"Idoxuridine","LCALC_STRAIN":1.44,"LCALC_FE":23.6,"LCALC_NA":5,"LCALC_ND":3,"LCALC_NDA":8,"LCALC_NH":17,"LCALC_NHE":8,"LCALC_NRB":2,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":419,"LCALC_PSA":152,"LCALC_EHSA":-17.4,"LCALC_VDWVOL":237.4,"LCALC_SAVOL":725.4,"LCALC_MLOGP":0.7,"LCALC_MSOL":0.00414,"LCALC_NO":7,"LCALC_SLOGP":-0.4,"LCALC_SSOL":0.0346,"LCALC_NPSA":267,"LCALC_RGYRATION":3.9,"LCALC_NSTEREO":3} {"Molecule":"Imipramine","LCALC_STRAIN":0.9,"LCALC_FE":32.6,"LCALC_NA":0,"LCALC_ND":1,"LCALC_NDA":1,"LCALC_NH":21,"LCALC_NHE":2,"LCALC_NRB":4,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":597.4,"LCALC_PSA":4.2,"LCALC_EHSA":-7.4,"LCALC_VDWVOL":349.8,"LCALC_SAVOL":983.4,"LCALC_MLOGP":3.9,"LCALC_MSOL":0.00003,"LCALC_NO":2,"LCALC_SLOGP":5,"LCALC_SSOL":2.95e-06,"LCALC_NPSA":593.3,"LCALC_RGYRATION":3.9,"LCALC_NSTEREO":0} {"Molecule":"Isopropyl","LCALC_STRAIN":0,"LCALC_FE":6.4,"LCALC_NA":1,"LCALC_ND":1,"LCALC_NDA":2,"LCALC_NH":4,"LCALC_NHE":1,"LCALC_NRB":0,"LCALC_NR":0,"LCALC_NAR":0,"LCALC_SA":242.8,"LCALC_PSA":44.1,"LCALC_EHSA":-3.6,"LCALC_VDWVOL":78.9,"LCALC_SAVOL":311.4,"LCALC_MLOGP":0.3,"LCALC_MSOL":1.15,"LCALC_NO":1,"LCALC_SLOGP":0.3,"LCALC_SSOL":1.33,"LCALC_NPSA":198.7,"LCALC_RGYRATION":1.8,"LCALC_NSTEREO":0} {"Molecule":"Levomethadone","LCALC_STRAIN":4.38,"LCALC_FE":20.8,"LCALC_NA":1,"LCALC_ND":1,"LCALC_NDA":2,"LCALC_NH":23,"LCALC_NHE":2,"LCALC_NRB":7,"LCALC_NR":2,"LCALC_NAR":2,"LCALC_SA":599.4,"LCALC_PSA":8.9,"LCALC_EHSA":-1.4,"LCALC_VDWVOL":375.2,"LCALC_SAVOL":1003.9,"LCALC_MLOGP":4.1,"LCALC_MSOL":0.00001,"LCALC_NO":2,"LCALC_SLOGP":4.2,"LCALC_SSOL":9.5e-06,"LCALC_NPSA":590.4,"LCALC_RGYRATION":3.5,"LCALC_NSTEREO":1} {"Molecule":"Loperamide","LCALC_STRAIN":1.55,"LCALC_FE":31.8,"LCALC_NA":2,"LCALC_ND":2,"LCALC_NDA":4,"LCALC_NH":34,"LCALC_NHE":5,"LCALC_NRB":7,"LCALC_NR":4,"LCALC_NAR":3,"LCALC_SA":775.6,"LCALC_PSA":39.9,"LCALC_EHSA":-8.3,"LCALC_VDWVOL":535.1,"LCALC_SAVOL":1427.3,"LCALC_MLOGP":4.4,"LCALC_MSOL":3.92e-07,"LCALC_NO":4,"LCALC_SLOGP":5.1,"LCALC_SSOL":8.35e-08,"LCALC_NPSA":735.7,"LCALC_RGYRATION":4.8,"LCALC_NSTEREO":0} {"Molecule":"Mannitol","LCALC_STRAIN":0,"LCALC_FE":36.6,"LCALC_NA":6,"LCALC_ND":6,"LCALC_NDA":12,"LCALC_NH":12,"LCALC_NHE":6,"LCALC_NRB":5,"LCALC_NR":0,"LCALC_NAR":0,"LCALC_SA":340.5,"LCALC_PSA":199.3,"LCALC_EHSA":-22.1,"LCALC_VDWVOL":162.8,"LCALC_SAVOL":545.7,"LCALC_MLOGP":-2.5,"LCALC_MSOL":40,"LCALC_NO":6,"LCALC_SLOGP":-3,"LCALC_SSOL":110,"LCALC_NPSA":141.2,"LCALC_RGYRATION":3,"LCALC_NSTEREO":4} {"Molecule":"Mescaline","LCALC_STRAIN":1.11,"LCALC_FE":19.8,"LCALC_NA":3,"LCALC_ND":1,"LCALC_NDA":4,"LCALC_NH":15,"LCALC_NHE":4,"LCALC_NRB":2,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":463.7,"LCALC_PSA":82.1,"LCALC_EHSA":-65.1,"LCALC_VDWVOL":235.3,"LCALC_SAVOL":734.8,"LCALC_MLOGP":1.1,"LCALC_MSOL":0.0198,"LCALC_NO":4,"LCALC_SLOGP":0.8,"LCALC_SSOL":0.0336,"LCALC_NPSA":381.6,"LCALC_RGYRATION":3.6,"LCALC_NSTEREO":0} {"Molecule":"Mesoridazine","LCALC_STRAIN":0.8,"LCALC_FE":40.8,"LCALC_NA":3,"LCALC_ND":1,"LCALC_NDA":4,"LCALC_NH":26,"LCALC_NHE":5,"LCALC_NRB":4,"LCALC_NR":4,"LCALC_NAR":2,"LCALC_SA":597.3,"LCALC_PSA":50.7,"LCALC_EHSA":-7.4,"LCALC_VDWVOL":418.5,"LCALC_SAVOL":1154.1,"LCALC_MLOGP":4.2,"LCALC_MSOL":2.37e-06,"LCALC_NO":3,"LCALC_SLOGP":5.6,"LCALC_SSOL":1.45e-07,"LCALC_NPSA":546.6,"LCALC_RGYRATION":4.3,"LCALC_NSTEREO":1} {"Molecule":"Methotrexate","LCALC_STRAIN":7.44,"LCALC_FE":39.5,"LCALC_NA":6,"LCALC_ND":6,"LCALC_NDA":12,"LCALC_NH":33,"LCALC_NHE":13,"LCALC_NRB":7,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":666.9,"LCALC_PSA":349.4,"LCALC_EHSA":-177.6,"LCALC_VDWVOL":449.3,"LCALC_SAVOL":1276.2,"LCALC_MLOGP":2.3,"LCALC_MSOL":0.00003,"LCALC_NO":13,"LCALC_SLOGP":-2.2,"LCALC_SSOL":0.218,"LCALC_NPSA":317.5,"LCALC_RGYRATION":5,"LCALC_NSTEREO":1} {"Molecule":"Metoclopramide","LCALC_STRAIN":0,"LCALC_FE":16.6,"LCALC_NA":2,"LCALC_ND":0,"LCALC_NDA":2,"LCALC_NH":15,"LCALC_NHE":3,"LCALC_NRB":1,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":444.2,"LCALC_PSA":62.3,"LCALC_EHSA":-4.6,"LCALC_VDWVOL":227.8,"LCALC_SAVOL":681.3,"LCALC_MLOGP":1.6,"LCALC_MSOL":0.00816,"LCALC_NO":3,"LCALC_SLOGP":1.4,"LCALC_SSOL":0.012,"LCALC_NPSA":381.9,"LCALC_RGYRATION":3,"LCALC_NSTEREO":1} {"Molecule":"Metoprolol","LCALC_STRAIN":0.01,"LCALC_FE":31,"LCALC_NA":3,"LCALC_ND":2,"LCALC_NDA":5,"LCALC_NH":19,"LCALC_NHE":4,"LCALC_NRB":8,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":609.2,"LCALC_PSA":58.3,"LCALC_EHSA":-13.8,"LCALC_VDWVOL":319,"LCALC_SAVOL":985.8,"LCALC_MLOGP":1.7,"LCALC_MSOL":0.0027,"LCALC_NO":4,"LCALC_SLOGP":1.7,"LCALC_SSOL":0.00248,"LCALC_NPSA":550.9,"LCALC_RGYRATION":5.3,"LCALC_NSTEREO":1} {"Molecule":"Metrizamide","LCALC_STRAIN":0.19,"LCALC_FE":47,"LCALC_NA":8,"LCALC_ND":6,"LCALC_NDA":14,"LCALC_NH":32,"LCALC_NHE":14,"LCALC_NRB":2,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":743.1,"LCALC_PSA":225.7,"LCALC_EHSA":-25.5,"LCALC_VDWVOL":466.1,"LCALC_SAVOL":1295.6,"LCALC_MLOGP":0.8,"LCALC_MSOL":2.51e-06,"LCALC_NO":11,"LCALC_SLOGP":0.1,"LCALC_SSOL":9.91e-06,"LCALC_NPSA":517.4,"LCALC_RGYRATION":5.1,"LCALC_NSTEREO":5} {"Molecule":"Morphine","LCALC_STRAIN":2.44,"LCALC_FE":25.9,"LCALC_NA":3,"LCALC_ND":3,"LCALC_NDA":6,"LCALC_NH":21,"LCALC_NHE":4,"LCALC_NRB":0,"LCALC_NR":5,"LCALC_NAR":1,"LCALC_SA":478.1,"LCALC_PSA":81.2,"LCALC_EHSA":-15.2,"LCALC_VDWVOL":289.2,"LCALC_SAVOL":799.5,"LCALC_MLOGP":2.4,"LCALC_MSOL":0.00042,"LCALC_NO":4,"LCALC_SLOGP":1.4,"LCALC_SSOL":0.00328,"LCALC_NPSA":396.9,"LCALC_RGYRATION":3.2,"LCALC_NSTEREO":5} {"Molecule":"Nicotine","LCALC_STRAIN":0.02,"LCALC_FE":17.5,"LCALC_NA":1,"LCALC_ND":1,"LCALC_NDA":2,"LCALC_NH":12,"LCALC_NHE":2,"LCALC_NRB":1,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":407.5,"LCALC_PSA":39.2,"LCALC_EHSA":-13.3,"LCALC_VDWVOL":196.7,"LCALC_SAVOL":597.8,"LCALC_MLOGP":1.5,"LCALC_MSOL":0.0196,"LCALC_NO":2,"LCALC_SLOGP":1,"LCALC_SSOL":0.0569,"LCALC_NPSA":368.3,"LCALC_RGYRATION":2.7,"LCALC_NSTEREO":1} {"Molecule":"Norepinephrine","LCALC_STRAIN":0.01,"LCALC_FE":18.6,"LCALC_NA":3,"LCALC_ND":4,"LCALC_NDA":7,"LCALC_NH":12,"LCALC_NHE":4,"LCALC_NRB":2,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":338,"LCALC_PSA":173.2,"LCALC_EHSA":-76.8,"LCALC_VDWVOL":170.7,"LCALC_SAVOL":543.6,"LCALC_MLOGP":0.4,"LCALC_MSOL":0.15,"LCALC_NO":4,"LCALC_SLOGP":-1.2,"LCALC_SSOL":3.54,"LCALC_NPSA":164.8,"LCALC_RGYRATION":3.1,"LCALC_NSTEREO":1} {"Molecule":"Paraldehyde","LCALC_STRAIN":0,"LCALC_FE":16.9,"LCALC_NA":3,"LCALC_ND":0,"LCALC_NDA":3,"LCALC_NH":9,"LCALC_NHE":3,"LCALC_NRB":0,"LCALC_NR":1,"LCALC_NAR":0,"LCALC_SA":358.8,"LCALC_PSA":19.3,"LCALC_EHSA":0.4,"LCALC_VDWVOL":146.4,"LCALC_SAVOL":500.3,"LCALC_MLOGP":0.7,"LCALC_MSOL":0.173,"LCALC_NO":3,"LCALC_SLOGP":0.7,"LCALC_SSOL":0.174,"LCALC_NPSA":339.5,"LCALC_RGYRATION":2.5,"LCALC_NSTEREO":0} {"Molecule":"Pentylenetetrazol","LCALC_STRAIN":0,"LCALC_FE":18.9,"LCALC_NA":3,"LCALC_ND":0,"LCALC_NDA":3,"LCALC_NH":10,"LCALC_NHE":4,"LCALC_NRB":0,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":320.1,"LCALC_PSA":82.1,"LCALC_EHSA":-12.8,"LCALC_VDWVOL":145.9,"LCALC_SAVOL":476.5,"LCALC_MLOGP":1.7,"LCALC_MSOL":0.0233,"LCALC_NO":4,"LCALC_SLOGP":0.9,"LCALC_SSOL":0.111,"LCALC_NPSA":238.1,"LCALC_RGYRATION":2.4,"LCALC_NSTEREO":0} {"Molecule":"Perphenazine","LCALC_STRAIN":0,"LCALC_FE":52.4,"LCALC_NA":2,"LCALC_ND":3,"LCALC_NDA":5,"LCALC_NH":27,"LCALC_NHE":6,"LCALC_NRB":6,"LCALC_NR":4,"LCALC_NAR":2,"LCALC_SA":693.2,"LCALC_PSA":60.9,"LCALC_EHSA":-17.6,"LCALC_VDWVOL":433.3,"LCALC_SAVOL":1207.3,"LCALC_MLOGP":3.7,"LCALC_MSOL":4.74e-06,"LCALC_NO":4,"LCALC_SLOGP":3.8,"LCALC_SSOL":3.82e-06,"LCALC_NPSA":632.3,"LCALC_RGYRATION":4.7,"LCALC_NSTEREO":0} {"Molecule":"Phenethylamine","LCALC_STRAIN":0,"LCALC_FE":13.6,"LCALC_NA":0,"LCALC_ND":1,"LCALC_NDA":1,"LCALC_NH":9,"LCALC_NHE":1,"LCALC_NRB":2,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":326,"LCALC_PSA":70.9,"LCALC_EHSA":-71.8,"LCALC_VDWVOL":157.3,"LCALC_SAVOL":505.5,"LCALC_MLOGP":1.9,"LCALC_MSOL":0.0183,"LCALC_NO":1,"LCALC_SLOGP":1.3,"LCALC_SSOL":0.0581,"LCALC_NPSA":255.1,"LCALC_RGYRATION":2.8,"LCALC_NSTEREO":0} {"Molecule":"Phenobarbital","LCALC_STRAIN":0.07,"LCALC_FE":16,"LCALC_NA":3,"LCALC_ND":2,"LCALC_NDA":5,"LCALC_NH":17,"LCALC_NHE":5,"LCALC_NRB":2,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":443.1,"LCALC_PSA":159.2,"LCALC_EHSA":-12,"LCALC_VDWVOL":236.9,"LCALC_SAVOL":692.4,"LCALC_MLOGP":1.2,"LCALC_MSOL":0.0124,"LCALC_NO":5,"LCALC_SLOGP":1.3,"LCALC_SSOL":0.00932,"LCALC_NPSA":283.9,"LCALC_RGYRATION":3,"LCALC_NSTEREO":0} {"Molecule":"Phenytoin","LCALC_STRAIN":0.96,"LCALC_FE":13.3,"LCALC_NA":2,"LCALC_ND":2,"LCALC_NDA":4,"LCALC_NH":19,"LCALC_NHE":4,"LCALC_NRB":2,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":476.2,"LCALC_PSA":119.7,"LCALC_EHSA":-11.7,"LCALC_VDWVOL":273.6,"LCALC_SAVOL":777.2,"LCALC_MLOGP":2.7,"LCALC_MSOL":0.00042,"LCALC_NO":4,"LCALC_SLOGP":2.2,"LCALC_SSOL":0.0013,"LCALC_NPSA":356.6,"LCALC_RGYRATION":3.3,"LCALC_NSTEREO":0} {"Molecule":"Procaine","LCALC_STRAIN":0.01,"LCALC_FE":25.9,"LCALC_NA":2,"LCALC_ND":2,"LCALC_NDA":4,"LCALC_NH":17,"LCALC_NHE":4,"LCALC_NRB":5,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":490.5,"LCALC_PSA":80,"LCALC_EHSA":-6.2,"LCALC_VDWVOL":279.8,"LCALC_SAVOL":851.2,"LCALC_MLOGP":1,"LCALC_MSOL":0.0159,"LCALC_NO":4,"LCALC_SLOGP":2,"LCALC_SSOL":0.00236,"LCALC_NPSA":410.5,"LCALC_RGYRATION":4,"LCALC_NSTEREO":0} {"Molecule":"Promazine","LCALC_STRAIN":0,"LCALC_FE":35.6,"LCALC_NA":1,"LCALC_ND":1,"LCALC_NDA":2,"LCALC_NH":20,"LCALC_NHE":3,"LCALC_NRB":4,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":530.4,"LCALC_PSA":7.8,"LCALC_EHSA":-10.7,"LCALC_VDWVOL":330.8,"LCALC_SAVOL":933.6,"LCALC_MLOGP":3.9,"LCALC_MSOL":0.00002,"LCALC_NO":2,"LCALC_SLOGP":4.6,"LCALC_SSOL":6.66e-06,"LCALC_NPSA":522.6,"LCALC_RGYRATION":4,"LCALC_NSTEREO":0} {"Molecule":"Propanolol","LCALC_STRAIN":0.03,"LCALC_FE":24.9,"LCALC_NA":2,"LCALC_ND":2,"LCALC_NDA":4,"LCALC_NH":19,"LCALC_NHE":3,"LCALC_NRB":5,"LCALC_NR":2,"LCALC_NAR":2,"LCALC_SA":496.2,"LCALC_PSA":39.4,"LCALC_EHSA":-9.6,"LCALC_VDWVOL":308.5,"LCALC_SAVOL":923.9,"LCALC_MLOGP":2.5,"LCALC_MSOL":0.00054,"LCALC_NO":3,"LCALC_SLOGP":2.6,"LCALC_SSOL":0.00048,"LCALC_NPSA":456.8,"LCALC_RGYRATION":4.7,"LCALC_NSTEREO":1} {"Molecule":"Protirelin","LCALC_STRAIN":10.25,"LCALC_FE":29.9,"LCALC_NA":6,"LCALC_ND":3,"LCALC_NDA":9,"LCALC_NH":26,"LCALC_NHE":10,"LCALC_NRB":6,"LCALC_NR":3,"LCALC_NAR":0,"LCALC_SA":580.4,"LCALC_PSA":197.5,"LCALC_EHSA":-15.8,"LCALC_VDWVOL":350.5,"LCALC_SAVOL":1025.4,"LCALC_MLOGP":-1.5,"LCALC_MSOL":0.288,"LCALC_NO":10,"LCALC_SLOGP":0.3,"LCALC_SSOL":0.00724,"LCALC_NPSA":382.9,"LCALC_RGYRATION":4.2,"LCALC_NSTEREO":3} {"Molecule":"Putrescine","LCALC_STRAIN":0,"LCALC_FE":23.1,"LCALC_NA":0,"LCALC_ND":2,"LCALC_NDA":2,"LCALC_NH":6,"LCALC_NHE":2,"LCALC_NRB":3,"LCALC_NR":0,"LCALC_NAR":0,"LCALC_SA":284.8,"LCALC_PSA":122.6,"LCALC_EHSA":-123.1,"LCALC_VDWVOL":108.8,"LCALC_SAVOL":399.7,"LCALC_MLOGP":-0.1,"LCALC_MSOL":1.62,"LCALC_NO":2,"LCALC_SLOGP":-0.6,"LCALC_SSOL":4.82,"LCALC_NPSA":162.2,"LCALC_RGYRATION":2.6,"LCALC_NSTEREO":0} {"Molecule":"Ranitidine","LCALC_STRAIN":2.27,"LCALC_FE":31.3,"LCALC_NA":4,"LCALC_ND":3,"LCALC_NDA":7,"LCALC_NH":21,"LCALC_NHE":8,"LCALC_NRB":10,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":664.6,"LCALC_PSA":117,"LCALC_EHSA":-15.9,"LCALC_VDWVOL":338.7,"LCALC_SAVOL":1035.5,"LCALC_MLOGP":1.2,"LCALC_MSOL":0.00123,"LCALC_NO":7,"LCALC_SLOGP":0.3,"LCALC_SSOL":0.00723,"LCALC_NPSA":547.6,"LCALC_RGYRATION":5.7,"LCALC_NSTEREO":0} {"Molecule":"Reserpine","LCALC_STRAIN":2.2,"LCALC_FE":44.2,"LCALC_NA":9,"LCALC_ND":2,"LCALC_NDA":11,"LCALC_NH":44,"LCALC_NHE":11,"LCALC_NRB":3,"LCALC_NR":6,"LCALC_NAR":3,"LCALC_SA":967.4,"LCALC_PSA":82.3,"LCALC_EHSA":-17.4,"LCALC_VDWVOL":633.4,"LCALC_SAVOL":1751.7,"LCALC_MLOGP":2.3,"LCALC_MSOL":2.5e-06,"LCALC_NO":11,"LCALC_SLOGP":3.3,"LCALC_SSOL":3.3e-07,"LCALC_NPSA":885.2,"LCALC_RGYRATION":6.5,"LCALC_NSTEREO":6} {"Molecule":"Rolipram","LCALC_STRAIN":0.1,"LCALC_FE":19.3,"LCALC_NA":3,"LCALC_ND":1,"LCALC_NDA":4,"LCALC_NH":20,"LCALC_NHE":4,"LCALC_NRB":2,"LCALC_NR":3,"LCALC_NAR":1,"LCALC_SA":553.2,"LCALC_PSA":85.9,"LCALC_EHSA":-8.3,"LCALC_VDWVOL":305.3,"LCALC_SAVOL":910.9,"LCALC_MLOGP":2.1,"LCALC_MSOL":0.00101,"LCALC_NO":4,"LCALC_SLOGP":2.7,"LCALC_SSOL":0.00028,"LCALC_NPSA":467.4,"LCALC_RGYRATION":4,"LCALC_NSTEREO":1} {"Molecule":"Roxatidine","LCALC_STRAIN":3.63,"LCALC_FE":33.1,"LCALC_NA":3,"LCALC_ND":3,"LCALC_NDA":6,"LCALC_NH":22,"LCALC_NHE":5,"LCALC_NRB":7,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":599.8,"LCALC_PSA":85.8,"LCALC_EHSA":-9.2,"LCALC_VDWVOL":349.8,"LCALC_SAVOL":1052.3,"LCALC_MLOGP":1.5,"LCALC_MSOL":0.00172,"LCALC_NO":5,"LCALC_SLOGP":2.1,"LCALC_SSOL":0.00061,"LCALC_NPSA":514,"LCALC_RGYRATION":5.5,"LCALC_NSTEREO":0} {"Molecule":"Serotonin","LCALC_STRAIN":0.16,"LCALC_FE":22,"LCALC_NA":2,"LCALC_ND":2,"LCALC_NDA":4,"LCALC_NH":13,"LCALC_NHE":3,"LCALC_NRB":2,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":357.4,"LCALC_PSA":139.2,"LCALC_EHSA":-76.3,"LCALC_VDWVOL":193.5,"LCALC_SAVOL":602.1,"LCALC_MLOGP":0.9,"LCALC_MSOL":0.0565,"LCALC_NO":3,"LCALC_SLOGP":1,"LCALC_SSOL":0.0435,"LCALC_NPSA":218.2,"LCALC_RGYRATION":3.2,"LCALC_NSTEREO":0} {"Molecule":"Sotalol","LCALC_STRAIN":2.61,"LCALC_FE":23.2,"LCALC_NA":3,"LCALC_ND":3,"LCALC_NDA":6,"LCALC_NH":18,"LCALC_NHE":6,"LCALC_NRB":5,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":535.6,"LCALC_PSA":133.3,"LCALC_EHSA":-17.7,"LCALC_VDWVOL":287.8,"LCALC_SAVOL":874.3,"LCALC_MLOGP":0.7,"LCALC_MSOL":0.0158,"LCALC_NO":5,"LCALC_SLOGP":0.4,"LCALC_SSOL":0.0309,"LCALC_NPSA":402.3,"LCALC_RGYRATION":4.3,"LCALC_NSTEREO":1} {"Molecule":"Spermidine","LCALC_STRAIN":0,"LCALC_FE":27.4,"LCALC_NA":0,"LCALC_ND":3,"LCALC_NDA":3,"LCALC_NH":10,"LCALC_NHE":3,"LCALC_NRB":7,"LCALC_NR":0,"LCALC_NAR":0,"LCALC_SA":397.9,"LCALC_PSA":129.9,"LCALC_EHSA":-130.7,"LCALC_VDWVOL":178.8,"LCALC_SAVOL":612.6,"LCALC_MLOGP":0.2,"LCALC_MSOL":0.335,"LCALC_NO":3,"LCALC_SLOGP":-0.7,"LCALC_SSOL":1.9,"LCALC_NPSA":268,"LCALC_RGYRATION":3.9,"LCALC_NSTEREO":0} {"Molecule":"Spermine","LCALC_STRAIN":0,"LCALC_FE":38,"LCALC_NA":0,"LCALC_ND":4,"LCALC_NDA":4,"LCALC_NH":14,"LCALC_NHE":4,"LCALC_NRB":11,"LCALC_NR":0,"LCALC_NAR":0,"LCALC_SA":495.2,"LCALC_PSA":139.3,"LCALC_EHSA":-140.2,"LCALC_VDWVOL":248.7,"LCALC_SAVOL":825.3,"LCALC_MLOGP":0.4,"LCALC_MSOL":0.095,"LCALC_NO":4,"LCALC_SLOGP":-0.7,"LCALC_SSOL":0.752,"LCALC_NPSA":355.9,"LCALC_RGYRATION":5.3,"LCALC_NSTEREO":0} {"Molecule":"Sucrose","LCALC_STRAIN":0.47,"LCALC_FE":55.5,"LCALC_NA":11,"LCALC_ND":8,"LCALC_NDA":19,"LCALC_NH":23,"LCALC_NHE":11,"LCALC_NRB":5,"LCALC_NR":2,"LCALC_NAR":0,"LCALC_SA":502.1,"LCALC_PSA":226.2,"LCALC_EHSA":-26.2,"LCALC_VDWVOL":288.5,"LCALC_SAVOL":836,"LCALC_MLOGP":-3.9,"LCALC_MSOL":42.9,"LCALC_NO":11,"LCALC_SLOGP":-4.3,"LCALC_SSOL":89.3,"LCALC_NPSA":275.8,"LCALC_RGYRATION":3.4,"LCALC_NSTEREO":9} {"Molecule":"Sulforidazine","LCALC_STRAIN":0.03,"LCALC_FE":40.8,"LCALC_NA":3,"LCALC_ND":1,"LCALC_NDA":4,"LCALC_NH":27,"LCALC_NHE":6,"LCALC_NRB":4,"LCALC_NR":4,"LCALC_NAR":2,"LCALC_SA":617.7,"LCALC_PSA":51.5,"LCALC_EHSA":-9.7,"LCALC_VDWVOL":425.3,"LCALC_SAVOL":1163.4,"LCALC_MLOGP":4.1,"LCALC_MSOL":2.09e-06,"LCALC_NO":4,"LCALC_SLOGP":4.4,"LCALC_SSOL":1.22e-06,"LCALC_NPSA":566.2,"LCALC_RGYRATION":4.3,"LCALC_NSTEREO":1} {"Molecule":"Tamitinol","LCALC_STRAIN":0.05,"LCALC_FE":23.2,"LCALC_NA":3,"LCALC_ND":2,"LCALC_NDA":5,"LCALC_NH":15,"LCALC_NHE":4,"LCALC_NRB":5,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":525.8,"LCALC_PSA":53.8,"LCALC_EHSA":-14,"LCALC_VDWVOL":252.7,"LCALC_SAVOL":787.2,"LCALC_MLOGP":2,"LCALC_MSOL":0.00249,"LCALC_NO":3,"LCALC_SLOGP":1.2,"LCALC_SSOL":0.0135,"LCALC_NPSA":471.9,"LCALC_RGYRATION":3.6,"LCALC_NSTEREO":0} {"Molecule":"Testosterone","LCALC_STRAIN":8.31,"LCALC_FE":16.5,"LCALC_NA":2,"LCALC_ND":1,"LCALC_NDA":3,"LCALC_NH":21,"LCALC_NHE":2,"LCALC_NRB":0,"LCALC_NR":4,"LCALC_NAR":0,"LCALC_SA":483.7,"LCALC_PSA":77.1,"LCALC_EHSA":-5.8,"LCALC_VDWVOL":321.7,"LCALC_SAVOL":882.2,"LCALC_MLOGP":3.7,"LCALC_MSOL":0.00003,"LCALC_NO":2,"LCALC_SLOGP":3.3,"LCALC_SSOL":0.00008,"LCALC_NPSA":406.6,"LCALC_RGYRATION":3.5,"LCALC_NSTEREO":6} {"Molecule":"Thioridazine","LCALC_STRAIN":0,"LCALC_FE":40.7,"LCALC_NA":2,"LCALC_ND":1,"LCALC_NDA":3,"LCALC_NH":25,"LCALC_NHE":4,"LCALC_NRB":3,"LCALC_NR":4,"LCALC_NAR":2,"LCALC_SA":612.2,"LCALC_PSA":2.7,"LCALC_EHSA":-4.9,"LCALC_VDWVOL":410,"LCALC_SAVOL":1129.7,"LCALC_MLOGP":5.1,"LCALC_MSOL":5.12e-07,"LCALC_NO":2,"LCALC_SLOGP":6.4,"LCALC_SSOL":3.84e-08,"LCALC_NPSA":609.6,"LCALC_RGYRATION":4.4,"LCALC_NSTEREO":1} {"Molecule":"Triamterene","LCALC_STRAIN":0,"LCALC_FE":19.7,"LCALC_NA":1,"LCALC_ND":6,"LCALC_NDA":7,"LCALC_NH":19,"LCALC_NHE":7,"LCALC_NRB":0,"LCALC_NR":3,"LCALC_NAR":2,"LCALC_SA":405.1,"LCALC_PSA":213.9,"LCALC_EHSA":-44.2,"LCALC_VDWVOL":265.9,"LCALC_SAVOL":775.2,"LCALC_MLOGP":3,"LCALC_MSOL":0.00021,"LCALC_NO":7,"LCALC_SLOGP":-1.2,"LCALC_SSOL":0.825,"LCALC_NPSA":191.2,"LCALC_RGYRATION":3.8,"LCALC_NSTEREO":0} {"Molecule":"Trimelamol","LCALC_STRAIN":0.16,"LCALC_FE":43.5,"LCALC_NA":6,"LCALC_ND":3,"LCALC_NDA":9,"LCALC_NH":18,"LCALC_NHE":9,"LCALC_NRB":3,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":474.3,"LCALC_PSA":135.2,"LCALC_EHSA":-15.5,"LCALC_VDWVOL":260.5,"LCALC_SAVOL":806.9,"LCALC_MLOGP":3.6,"LCALC_MSOL":0.00007,"LCALC_NO":9,"LCALC_SLOGP":-1.1,"LCALC_SSOL":0.697,"LCALC_NPSA":339,"LCALC_RGYRATION":3.7,"LCALC_NSTEREO":0} {"Molecule":"Tryptamine","LCALC_STRAIN":0.09,"LCALC_FE":23.7,"LCALC_NA":1,"LCALC_ND":1,"LCALC_NDA":2,"LCALC_NH":12,"LCALC_NHE":2,"LCALC_NRB":2,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":344.8,"LCALC_PSA":84.3,"LCALC_EHSA":-70.8,"LCALC_VDWVOL":189.3,"LCALC_SAVOL":588.4,"LCALC_MLOGP":1.5,"LCALC_MSOL":0.0242,"LCALC_NO":2,"LCALC_SLOGP":1.5,"LCALC_SSOL":0.0221,"LCALC_NPSA":260.5,"LCALC_RGYRATION":3.1,"LCALC_NSTEREO":0} {"Molecule":"Tryptophol","LCALC_STRAIN":0.05,"LCALC_FE":20.1,"LCALC_NA":2,"LCALC_ND":1,"LCALC_NDA":3,"LCALC_NH":12,"LCALC_NHE":2,"LCALC_NRB":2,"LCALC_NR":2,"LCALC_NAR":1,"LCALC_SA":344.8,"LCALC_PSA":76.5,"LCALC_EHSA":-8.2,"LCALC_VDWVOL":186.9,"LCALC_SAVOL":582.7,"LCALC_MLOGP":1.5,"LCALC_MSOL":0.0242,"LCALC_NO":2,"LCALC_SLOGP":1.5,"LCALC_SSOL":0.0219,"LCALC_NPSA":268.3,"LCALC_RGYRATION":2.9,"LCALC_NSTEREO":0} {"Molecule":"Tyramine","LCALC_STRAIN":0,"LCALC_FE":18.2,"LCALC_NA":1,"LCALC_ND":2,"LCALC_NDA":3,"LCALC_NH":10,"LCALC_NHE":2,"LCALC_NRB":2,"LCALC_NR":1,"LCALC_NAR":1,"LCALC_SA":326.7,"LCALC_PSA":108.3,"LCALC_EHSA":-75.5,"LCALC_VDWVOL":161.4,"LCALC_SAVOL":518.9,"LCALC_MLOGP":1.3,"LCALC_MSOL":0.0467,"LCALC_NO":2,"LCALC_SLOGP":0.9,"LCALC_SSOL":0.114,"LCALC_NPSA":218.4,"LCALC_RGYRATION":3,"LCALC_NSTEREO":0} {"Molecule":"Zonisamide","LCALC_STRAIN":0,"LCALC_FE":14.4,"LCALC_NA":4,"LCALC_ND":1,"LCALC_NDA":5,"LCALC_NH":14,"LCALC_NHE":6,"LCALC_NRB":2,"LCALC_NR":2,"LCALC_NAR":2,"LCALC_SA":366,"LCALC_PSA":163.1,"LCALC_EHSA":-14.8,"LCALC_VDWVOL":200.5,"LCALC_SAVOL":620,"LCALC_MLOGP":0.2,"LCALC_MSOL":0.11,"LCALC_NO":5,"LCALC_SLOGP":0.4,"LCALC_SSOL":0.0879,"LCALC_NPSA":202.9,"LCALC_RGYRATION":3.2,"LCALC_NSTEREO":0}