71967330 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 38 39 40 41 42 43 16 8 8 7 7 6 6 6 6 6 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 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 24 24 24 16 18 6 7 9 24 17 18 25 13 14 26 9 11 10 12 15 10 27 12 28 29 30 31 32 33 34 35 19 36 17 20 21 19 25 22 37 23 38 23 39 40 41 42 43 1 1 1 1 1 1 1 2 3 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 15 8 36 19 18 25 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 38 39 40 41 42 43 -3.6517 5.2465 3.912 -3.2629 -0.2905 6.0391 3.9008 1.1445 3.231 1.8528 3.1925 1.8142 7.0114 6.7612 -0.308 -5.0449 -4.636 -2.6521 -1.2521 -6.4019 -5.6222 -7.3576 -6.975 4.0408 -0.6919 5.4162 1.338 3.6942 1.2754 6.4667 7.6404 7.6581 6.0481 7.384 7.3986 -0.6171 -6.7079 -5.3345 -8.4135 -7.7324 4.6094 3.0552 4.5817 -1.2235 -0.0343 -1.2804 0.8596 -2.2104 1.1506 0.1151 0.4372 -0.5102 -0.3492 0.9013 1.0624 1.0574 1.3224 0.6063 -0.4053 0.6885 -0.0835 -0.2294 -0.7095 1.5051 0.1147 1.2082 -2.6676 -1.3252 2.0397 -0.8391 1.3876 1.6769 0.9408 1.9501 0.1787 1.3941 2.2222 0.4565 1.4564 -1.5616 2.3618 -0.1031 1.8381 -3.1442 -3.1402 -2.8057 0.9529 0.3051 -1.7911 -0.5174 1.7065 0.2586 0.1544 -0.1316 -0.8973 -1.0402 1.0631 0.92 -0.9075 1.5863 -0.2827 0.3507 -0.4182 0.1609 0.2866 0.5449 -1.0128 -0.0546 -0.8237 -1.485 1.0725 0.0899 -1.864 1.8945 1.6372 -1.8507 -0.9757 -0.8076 2.4136 1.5865 1.7973 -0.8859 1.1441 -1.6156 0.0831 -1.2822 -2.2882 -1.4253 -0.5435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044A226200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.1082 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 140 16844462540057954598 10673678 19 18193286406434591116 11315181 36 17022903476251863297 11719270 70 18343863308403458974 12166972 35 14548737326467376578 12236239 1 16370441168030755120 12516196 113 18343584053186310009 12616971 3 14273459201295922651 12730499 353 18131351917078794350 13073987 5 18059863818128938009 13533116 47 16845576370552942902 14170010 4 17988924492062806016 14251764 18 16805321115118528561 14849402 71 15792024432145089508 15183329 4 16415477139041077881 15461852 350 18335413617525963319 15840311 113 16298387985641516012 15849732 13 17095240332635521702 18335252 98 18201722890413466079 18608769 82 18114187488561037659 18681886 176 17967811704214548433 20157964 124 18060138730522194878 20554085 129 18336531777046956322 21150785 3 14979956990941419320 21267235 1 12319448927509542989 21315759 40 15357698613152763011 220451 1 16559028290283378053 22224240 67 17846210099338814906 23081809 10 15068632607942499023 23559900 14 18342174517854988409 23569914 152 16903260913007400285 3545911 37 17989205970854091601 4073 2 18272932773206700767 4325135 7 14405188369932304337 4340502 62 18261107474727287410 4403749 210 17771617125961166082 5385378 56 17822851966759796731 542803 24 15936414429613665623 59755656 215 18260267409025599427 6669772 16 18413387618264991166 70251023 43 17344644638935663118 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 496.64 20.39 1.77 1.39 5.82 0.93 0.02 -7.07 -1.85 -1.18 -0.16 -1.25 0.38 2.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1058.75 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 278.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 20 29 6 19 34 33 23 30 10 14 24 35 28 32 27 16 22 36 9 31 8 13 21 25 11 26 18 4 3 17 7 5 12 2 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.08 10 -0.15 11 -0.15 12 -0.15 15 -0.18 16 0.04 17 0.23 18 0.33 19 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.49 27 0.15 28 0.15 29 0.15 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.28 7 0.08 8 0.03 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 13 14 hydrophobe 5 1 4 16 17 18 rings 6 16 17 20 21 22 23 rings 6 7 8 9 10 11 12 rings 25 0 0 0 1 0 1 0 1 1