71721511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 11 11 11 13 13 13 14 14 14 10 13 10 12 5 7 11 9 12 24 25 8 12 9 10 15 16 17 18 14 19 20 21 22 23 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 2.4288 1.2407 -1.9713 -1.9617 -1.2321 -1.9975 -1.2132 0.0973 0.0249 1.2561 -3.4035 -1.7427 3.6598 4.8145 0.8306 -3.7684 -3.7027 -3.7944 3.7021 3.7108 4.7722 4.7637 5.7732 -1.8228 -2.3675 0.2973 -1.6741 -1.9361 1.1471 2.2755 -1.964 0.0068 0.4181 1.8238 -0.4234 1.239 -1.3214 -0.4336 0.5451 2.5443 0.9216 2.2722 0.5898 -1.0782 -1.0517 1.2087 1.1826 0.019 -1.5114 -2.9083 0.0042 -0.0307 -1.1123 -0.0049 0.0155 1.1805 -0.0181 -0.0055 0.015 -0.0121 -0.0098 -0.0407 -0.0006 0.0195 0.0298 0.97 -0.2054 -0.7971 0.884 -0.9036 -0.8504 0.9083 0.0163 2.0721 1.2054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446622700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 24.4196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18411416211601932432 13024252 1 17168147827734324233 13214271 11 18411701010645693558 13380535 21 18269283374092079814 13380535 76 18339078172925757694 14614273 12 18187357684511294252 14897335 6 18337950078485604278 15669948 3 18411410692389472506 16945 1 18270664381949921881 193761 8 18194682803038363213 20510252 161 18128255575659379561 20588541 1 18341333292659498441 20871998 184 18343308062982764439 2334 1 18194403530963163500 23402539 116 18341321198290192541 23557571 272 18201731686342509924 23559900 14 18342737391537740876 2748010 2 18195518414289395933 3312278 4 18407761443229688946 6333449 129 18341891878984019877 69090 78 18340201878204337469 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 255.56 6.16 2.19 0.73 7.79 0.11 -0.02 -0.71 -0.04 -1.76 -0.03 -0.29 0.3 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 525.558 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 149.7 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 43 13 3 36 37 14 38 34 35 4 44 33 42 2 16 26 15 12 22 25 11 24 41 9 10 29 30 32 31 5 6 40 20 18 39 8 7 28 27 23 21 17 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.43 10 0.81 11 0.26 12 0.71 13 0.28 15 0.15 2 -0.57 24 0.37 25 0.37 3 -0.57 4 0.31 5 -0.71 6 -0.8 7 -0.24 8 -0.09 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 5 4 5 7 8 9 rings 14 0 0 0 0 0 0 0 1 2