71040908 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 54 55 56 8 8 8 8 8 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 16 24 29 22 49 28 56 29 9 12 16 11 15 20 26 27 10 32 33 11 14 12 18 14 15 17 34 23 19 20 22 21 35 21 24 36 37 38 25 25 39 40 41 42 43 44 45 46 47 48 29 30 50 31 51 52 53 54 55 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 1 1 1 28 4 29 30 50 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 54 55 56 2.8271 5.1348 -7.2517 8.4514 7.1728 0.9068 -2.0741 -5.3872 -0.0589 -1.338 -1.1342 0.2793 -3.6371 -2.6094 -3.3236 2.2601 -4.9559 0.958 3.0297 -5.3191 2.3771 -5.9675 -4.3574 4.4975 -5.668 -5.2098 -6.6611 7.0382 6.4913 6.4811 7.0476 0.2486 -0.0785 -2.7609 0.4888 -4.5726 -6.251 2.9018 -4.1516 4.9442 4.6557 -6.4433 -5.9848 -5.2347 -4.2314 -6.7159 -7.5235 -6.761 -7.8094 6.8017 6.724 5.388 6.8327 8.1313 6.5977 8.7907 -1.1199 0.3758 0.1741 -0.6773 0.719 0.0818 1.9613 -2.2679 -1.0342 -0.3267 1.0427 1.2967 0.1022 -0.8141 1.4892 -0.0497 -0.3336 2.4462 1.2488 -1.7865 2.403 0.5823 2.3774 1.176 1.9372 -3.7195 -1.8907 -0.6276 0.223 -2.0496 -2.9393 -1.7174 -1.548 -1.884 3.4063 -2.3462 -2.0063 3.3531 3.4444 2.178 0.7387 2.6681 -4.248 -4.0782 -4.004 -2.2713 -2.2835 -0.8037 0.9513 -0.1472 -2.502 -2.0335 -2.5233 -3.0561 -3.9358 0.2226 -0.9566 -0.0642 1.039 0.7997 -1.0869 -0.4851 0.2481 -0.8855 -0.4132 -0.108 -0.0145 -0.2523 0.3605 0.0816 0.4351 -0.7482 0.5641 -0.2678 -0.766 0.492 -0.5346 0.84 0.7127 -1.0444 0.9142 -0.931 -1.4981 0.9312 -0.1989 0.8693 1.9677 0.384 -1.3789 0.0057 -0.0887 1.073 1.0311 -0.5403 0.7767 -1.0379 -2.038 1.1283 -0.3639 -1.9661 -0.528 -2.5248 -0.9471 -1.5789 1.2146 1.8869 -0.1004 0.9495 2.9571 1.87 1.9139 0.944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043BFF8C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.3143 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.122 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17918273165012473960 10299344 5 18260271841674169192 10319926 262 18131343120405446018 10411042 1 17983860262550435007 10554248 39 17385728032076600598 11135926 11 18410008824155568791 11719270 70 18271530810445943558 12166972 35 18340492261102300824 12236239 1 18260271845732045420 13533116 47 18040436573738624520 13782708 43 17917710261549195378 14251764 18 18335423491492272212 14461889 52 17560803229939333166 15021287 119 17531257157762323237 15183329 4 18410864269275073220 15198563 99 14779540150355916230 15250474 111 18412261761898340383 1577012 14 18335428984418074228 20028762 73 18201161060924478062 21130935 74 18342175562270532434 21585481 151 18270119007937027954 23081809 10 18260839227838509052 23522609 53 18117871899906625276 23559900 14 18201721790944166417 3004659 81 18336000709417020972 3504750 166 18265609888447805548 397830 11 16773224219141396802 4073 2 17897175817661296872 4616759 239 17346320362974626003 4756088 132 16974198666595048311 5104073 3 18200322129188815921 59755656 520 17313109696173136627 6086070 43 18042104557957447949 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 593.68 22.96 3.15 1.22 24.76 1.6 -0.1 12.32 -5.44 -2.09 0 0.44 0.54 -4.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1295.64 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 324.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 18 35 3 26 25 14 27 34 39 33 23 11 4 16 29 8 36 47 9 46 30 13 7 12 42 44 37 2 17 38 15 41 40 43 5 24 45 19 32 31 20 6 28 21 22 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 10 -0.14 11 0.34 12 0.08 14 -0.15 15 0.31 16 0.62 17 -0.14 18 -0.15 19 -0.12 2 -0.43 20 0.41 21 -0.15 22 0.08 23 -0.15 24 0.42 25 -0.15 26 0.27 27 0.27 28 0.34 29 0.66 3 -0.53 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.68 42 0.15 49 0.45 5 -0.57 56 0.4 6 -0.47 7 -0.62 8 -0.81 9 0.44 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 12 1 1 acceptor 1 3 donor 1 31 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 cation 5 6 9 10 11 12 rings 6 13 15 17 22 23 25 rings 6 6 12 16 18 19 21 rings 6 7 10 11 13 14 15 rings 31 1 1 0 0 0 0 0 1 3