70602858 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 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 13 35 14 36 13 14 6 7 8 9 7 10 20 21 22 11 13 23 12 14 24 15 16 25 26 27 28 29 30 17 31 18 32 19 33 19 34 37 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 6 5 7 10 20 3 1 8 5 11 13 23 3 1 9 5 12 14 24 3 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 26 27 28 29 30 31 32 33 34 35 36 37 3.3184 0.3713 1.0834 2.1189 0.8567 -0.2591 0.3541 2.1937 0.557 -1.6509 2.8496 1.0891 2.0982 1.1213 -2.0372 -2.5724 -3.3452 -3.8803 -4.2667 -0.0182 0.8371 -0.1717 2.8891 -0.5238 2.9587 3.8666 2.3181 0.759 0.6966 2.1796 -1.3378 -2.3093 -3.6463 -4.5995 3.282 0.7256 -5.2854 2.4521 -3.4748 2.3618 -2.6982 -0.1367 0.6609 -0.4758 0.5127 -1.1242 0.5337 0.6783 -0.611 1.8582 -2.4879 1.1978 -0.2501 1.0782 -0.3697 0.2945 1.6431 -0.2061 -1.4194 -0.1094 -1.2691 -0.2775 1.0749 1.3913 -1.2813 0.3759 -0.6027 1.814 -0.7613 1.5957 -0.9757 3.3224 -4.365 0.2024 -0.4683 -0.9223 -0.876 0.307 0.4111 1.0199 1.7837 0.3037 -0.7145 0.5201 1.6651 -2.0273 -0.4161 -0.3678 -0.6441 1.2145 -1.1139 0.7447 -0.4195 1.4236 2.7134 1.8963 -0.2695 -0.8143 2.1896 1.557 2.3054 -2.832 -2.2825 -2.1062 -1.1986 2.1357 -2.02 1.2879 -0.9195 -0.7121 -0.7846 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435506A00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.1798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.786 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 16025943615030215061 11578080 2 17272270358813852712 116883 192 17834106451253455629 121448 382 17772172352824514567 12592029 89 18410578400794608538 13134695 92 18116992178786729774 13681431 1 18055079757042225558 14181834 199 17916576527848903678 14817 1 16620622008037363746 15502722 9 18411705356999668231 16945 1 18411699885116550128 1813 80 17342675365548018118 18186145 218 17203048598563801976 19786989 88 18410019861778017841 20473742 2 18334571305160668966 20645477 70 18335693919765403823 20671657 53 18052824637118931439 21524375 3 18044380649863344920 2255824 54 18271255914879062663 22802520 49 18118689816440043105 23114952 82 18262805042970138397 23227448 37 17618226543149893020 23419403 2 17606097512798279390 23557571 272 17604159198505392969 23559900 14 18263355902411240835 298252 57 18263367065353275992 3052486 1 17838600516385927039 3060560 45 18410016571601064708 4175511 335 18060126618466474241 458136 41 18270699643721041043 5262128 65 18192151503906166505 5845 1 16338632060231325903 633830 44 17417821702607535713 7364860 26 18336830801281207945 81228 2 17260744573746316746 81539 233 18408323310782760260 84936 31 18200866275600997223 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.53 5.68 2.72 1.59 5.44 1.74 0.05 -1.97 0.16 -2.64 -1.03 -0.27 0.06 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 779.254 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 204.8 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 16 25 12 29 4 22 30 19 9 21 6 28 26 18 27 3 7 15 23 14 32 5 17 13 20 10 24 31 1 8 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.65 10 -0.03 13 0.66 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.1 21 0.1 22 0.1 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.5 36 0.5 37 0.15 4 -0.57 5 -0.19 6 -0.07 7 -0.2 8 0.16 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 13 anion 3 2 4 14 anion 6 10 15 16 17 18 19 rings 19 3 0 3 0 0 0 0 1 1