58770799 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 44 45 46 47 48 49 50 51 52 53 17 8 8 8 7 7 7 7 6 6 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 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 17 18 18 19 20 20 21 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 16 21 28 22 29 12 13 16 14 19 16 23 41 17 19 10 11 14 31 12 32 33 13 34 35 36 37 38 39 15 17 18 20 21 40 42 22 43 22 24 25 26 44 27 45 30 46 30 47 48 49 50 51 52 53 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 9.9134 3.352 -5.3495 -7.3709 1.8365 -1.7819 4.0115 -4.1351 -0.921 -0.4356 0.2411 0.7835 1.4252 -2.1058 -3.4123 3.1021 -4.4235 -3.7256 -2.8302 -5.7439 -5.0536 -6.0636 5.4223 6.0423 6.191 7.431 7.5797 -4.2521 -7.9267 8.1997 -1.2041 -0.1723 -1.2356 -0.0886 0.5816 1.1378 0.5196 1.1379 2.2345 -2.9223 3.6474 -2.6045 -6.5482 5.4989 5.7203 7.9011 8.166 -4.6729 -3.695 -3.6081 -8.9701 -7.3885 -7.8966 -0.2703 -1.0604 -2.4643 -0.6232 -0.6318 2.3581 0.2757 2.8256 0.1646 -0.5296 0.9069 -1.4127 -0.0322 1.0764 0.5969 -0.5173 1.5379 -0.747 3.1658 1.0954 -1.1617 -0.2392 0.145 -0.8679 1.0292 -0.9964 0.9008 -3.3427 -1.0697 -0.1121 -0.6059 0.23 -1.1388 1.3169 1.7517 -1.8482 -2.2416 -0.8558 0.4983 -1.4495 1.0258 4.2045 1.8039 -1.6002 1.8227 -1.7937 1.597 -4.3348 -3.0546 -3.4403 -1.3466 -1.9481 -0.2688 0.1654 -1.7193 0.6587 0.16 -0.028 -0.1749 0.0586 -0.3998 0.3367 -0.9524 1.0294 -0.6814 1.2495 0.0797 0.1116 -0.6402 -0.142 0.3799 -0.4022 -0.1187 0.397 0.1474 0.0842 -0.6474 0.8412 -0.6223 0.8664 0.9035 -1.0752 0.1346 1.0631 -1.7006 -1.3889 1.9918 0.4166 -1.6205 -0.0141 1.9149 1.7516 0.5478 0.6362 -0.6105 -0.3109 -1.2314 1.416 -1.1925 1.4606 1.098 1.8017 0.0227 -0.9014 -1.4451 -1.8209 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0380C56F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.3723 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.783 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18343016718867266810 10050765 1 18123189004787990370 10076449 9 17917994987916298065 100830 39 18409730647338765904 10299344 5 12679461976542002300 10411042 1 18119533382983799867 10835480 77 18200030620968054157 11135926 11 18040995133835283211 11315181 36 17312829285710180145 12082328 90 18340204099156220844 12166972 35 18334862723430249148 12643181 29 18334858351185073467 13914758 101 15357972339660344693 13947920 75 17967531289978475475 14118638 360 17895469233052769370 14251764 46 16732702748949840027 14461889 52 18342174467038177642 14856354 85 18261679250543369343 14933364 13 18342175553743673808 150020 25 18343299249868303796 15183329 4 15430037660755745064 15328829 1 17167859777104895442 15419008 47 18201715150661301520 15461852 350 18334021588528656430 15510794 2 18343305843582191150 15849732 13 18412544315074833660 17686467 74 17822859796464396132 18335252 98 18201721743504041878 18608769 82 18272930539775746798 19611394 137 18338803428262812890 20511986 3 17458613476934611275 21267235 1 18335423496066664985 21365058 27 14620796002647555645 21623969 137 17418099805981775134 21792961 116 17989489589842415938 23559900 14 18265049314344781897 249057 25 17749685021171277260 249057 3 17821730567704321199 4073 2 18339930316054636306 4280585 95 18261393386505363853 4325135 7 18261110776881670864 44280117 145 17988358282287086727 59682541 35 18131349747455840642 6691757 9 16950857937206149345 9663363 56 18407477770363794377 9953998 17 18341899580403720385 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 581.72 26.62 2.46 1.02 40.12 0.36 -0.06 -5.1 -0.08 -5.17 0.1 0.3 -0.23 1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1250.608 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 321.3 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 7 41 63 64 39 59 27 56 67 46 55 25 12 47 45 50 44 36 35 9 13 49 65 14 28 18 23 17 16 15 34 29 19 42 31 21 66 43 52 37 33 53 60 11 22 54 62 6 61 2 8 58 10 38 40 48 20 30 26 5 24 4 32 51 3 57 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.18 12 0.3 13 0.3 14 0.17 16 0.69 17 0.31 18 -0.15 19 0.47 2 -0.57 20 -0.15 21 0.08 22 0.08 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.18 4 -0.36 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 -0.62 7 -0.55 8 -0.62 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 3 6 8 19 cation 6 15 17 18 20 21 22 rings 6 23 24 25 26 27 30 rings 6 5 9 10 11 12 13 rings 6 6 8 14 15 17 19 rings 30 0 0 0 0 0 0 0 1 2