65698724 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 8 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 19 19 19 20 20 20 21 21 21 13 19 18 21 18 7 8 22 8 17 9 31 32 11 12 9 10 16 18 14 23 15 24 14 15 25 26 17 27 28 20 29 30 33 34 35 36 37 38 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 -5.5586 5.363 5.0629 -0.1316 0.7466 2.3826 -1.508 0.9708 2.2126 3.294 -1.9297 -2.4476 -4.2304 -3.2909 -3.8087 3.1032 1.8216 4.6353 -5.9827 -7.4071 6.7028 0.0803 -1.216 -2.1325 -3.5755 -4.5361 3.9123 1.6199 -5.3656 -5.9327 3.289 1.5806 -7.7694 -7.4758 -8.0709 7.1503 6.6975 7.291 -0.1566 0.9185 -1.3086 -1.0274 1.0841 -1.9236 -0.8059 -0.1564 -0.6172 0.251 0.2929 -1.6862 -0.3694 0.5111 -1.4681 1.5354 1.8999 -0.1494 1.197 1.3272 0.6516 -1.9712 0.9817 -2.5458 1.3605 -2.157 2.249 2.8892 1.8881 1.4706 -2.2435 -2.527 2.3528 1.0435 0.6549 1.5942 -0.0462 0.2504 -0.4501 -0.6633 -0.1642 0.3953 0.9821 -0.4146 0.182 0.4938 0.087 0.1879 -0.5668 0.7186 -0.2426 -0.7792 0.5063 0.6853 1.0654 -0.2169 -0.6053 -0.1095 -1.0913 0.7073 -1.0108 1.3046 -1.3931 0.9268 0.7987 1.4628 -0.0175 -1.6649 -0.727 -0.5361 -0.2236 0.946 -0.6631 -1.4171 -1.9338 -0.2607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03EA7BA400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.3255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 13695876938985318669 10693767 8 17560804273833008846 11471102 20 18273213136023713058 11796584 16 18114183047338364058 12236239 1 15502369036861626603 12403259 415 18339361992891126962 12596602 18 14346070885445207573 12670543 26 18342740701971154036 12730499 353 18408324376161906027 12916748 109 16443062777358428292 13668630 136 16487257689822626109 13914758 101 15769784511770920865 14933364 13 18410856556252255009 15048467 5 18040718069145783780 15183329 4 18131635560676548377 15188451 53 12607406576456941556 15242439 84 18412261757101615403 15475509 35 12966856663995945694 15706992 2 15285656408415199884 17834072 8 18202284710004270961 18222031 100 17060624399979862306 200 152 17632858641927892787 20281389 69 17603300428057522757 20645477 56 18259981570578056055 20645477 70 17989487433109560910 20681677 155 17458345260237204371 20735858 18 11169912797060076700 21033648 29 18337665433575233208 21304304 249 11384116345232666700 21637258 2 15051463670030263164 21792961 116 18410303488813009474 22079108 93 13695593260247221444 221357 26 18272645727884214969 2215653 11 18273494572055593685 22224240 67 11602825717793245180 22289505 5 18343017774648759632 23402539 116 17603864550526602550 23402655 69 18342171176665532031 23536379 177 17458341949355313626 23559900 14 18339918311526040225 29717793 49 16415482657430624448 3004659 81 18260830363706550258 3009799 131 18131069359891819912 335352 9 18413668010877307327 3545911 37 18408884040712823689 4072396 5 18341599409724754570 4073 2 17894918455058231850 4340502 62 12612754614099975016 5104073 3 18187918513178165795 542803 24 17168140156627347375 59682541 35 7853563600563719940 59755656 215 18341050735503763365 59755656 520 17603581929068145323 633830 44 18189042252167935363 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.62 16.42 1.75 0.94 7.13 0.09 0.03 -5.45 -5.09 0.24 0.31 -0.38 -0.2 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 847.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 33 28 4 49 37 45 22 19 2 26 46 50 7 36 21 18 29 5 38 11 44 24 48 23 12 39 34 8 15 20 32 30 41 17 47 13 27 31 10 14 40 42 9 6 43 35 25 16 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 0.63 19 0.28 2 -0.43 21 0.28 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 31 0.4 32 0.4 4 -0.6 5 -0.62 6 -0.9 7 0.1 8 0.41 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 acceptor 1 4 donor 1 6 cation 1 6 donor 3 4 5 8 cation 6 5 8 9 10 16 17 rings 6 7 11 12 13 14 15 rings 21 0 0 0 0 0 0 0 1 6