53239838 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 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 6 6 7 8 9 9 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 25 25 26 26 27 27 28 4 5 6 11 8 15 7 13 10 12 10 12 15 14 17 18 16 14 29 30 22 23 24 20 31 21 32 20 21 25 33 34 35 36 37 26 38 27 39 40 41 42 28 43 28 44 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 -2.4504 -1.3014 4.6623 -1.5691 -1.6803 0.3009 0.7054 3.6609 2.9115 2.0334 -2.3843 2.6252 1.3213 2.4733 4.2042 1.3996 -2.8951 -2.7124 -4.0622 -3.734 -3.5512 5.1469 0.9068 0.7017 -4.9592 -0.2837 -0.4888 -0.9814 1.1538 3.476 -2.6453 -2.3177 -4.1305 -3.7988 5.5675 5.9781 4.6544 1.4389 1.0673 -4.8403 -4.7274 -6.0037 -0.6556 -1.0232 3.8927 -2.834 1.0811 -3.9559 -3.034 -2.3429 -1.1445 1.9971 -0.119 -1.203 -1.5396 1.257 -3.1498 -2.4289 -0.1754 1.8939 -0.5837 -1.4882 0.4749 0.4235 -0.4809 -1.2703 1.719 2.6868 1.552 2.3371 3.305 3.1301 -4.1436 -2.7611 -0.6019 -2.2158 1.1587 -0.4508 -1.653 -0.9321 -2.095 1.1117 2.8314 2.4722 1.8002 1.2308 2.1923 3.9185 -1.4 -0.5117 0.9333 0.4174 -1.9253 -0.4422 0.0123 0.6346 0.2509 -0.119 0.1018 0.2291 -0.8526 -0.6531 0.7009 -0.1641 -0.7764 1.4565 1.055 -0.2998 1.9331 0.9688 -1.4573 0.7468 1.5646 -1.8396 0.3646 -0.9286 -1.2452 -0.8791 -1.8333 2.1597 -0.9946 2.9909 0.034 1.5962 1.493 -2.1858 1.7608 0.9824 2.6059 1.5046 -2.8506 1.0854 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C601E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.1309 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 14305843745311176351 10675989 125 16678914343920458172 10708813 3 18053662761326466688 11014199 57 17977667841803348938 11513181 2 17845945021956761159 12156800 1 16402589565177057245 12422481 6 18337112250525207704 12553582 1 18335431196067794837 12633257 1 18343580737592506704 13075007 39 17898604014398446353 13122387 1 16608578558977743005 13140716 1 18338514252700163154 13402501 40 18264205816621066533 13965767 371 18413383246325127858 14068700 675 17555150812153790583 14725015 67 17973168323017226923 14790565 3 17760371389678455228 14840074 17 18262534661783560036 15003188 8 18412542128487944033 15420108 30 18202557389183852342 15840311 113 17628377982697095993 20739085 24 18334868246388575796 20764821 26 17979348664427408080 22113638 7 18340208600092146609 22182313 1 18126003759324818190 238 59 16893972229542688277 238918 7 18267582407865303855 350125 39 18410576180961427432 513532 50 17631189518973583229 7064713 232 18272933833952392224 7097593 13 18047476913187553399 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.4 8.24 5.13 1.58 2.27 0 -0.09 0.5 4.55 -1.57 -1.87 -1.11 0.18 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1187.74 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 40 23 18 2 15 26 19 20 32 30 34 13 39 11 29 28 35 6 4 37 5 25 36 41 22 31 33 24 17 21 14 10 16 8 3 27 9 7 38 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 0.29 11 -0.01 12 0.23 13 -0.3 14 -0.15 15 -0.04 16 0.05 17 -0.15 18 -0.15 19 -0.14 2 1.29 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 28 0.18 29 0.15 3 -0.02 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.65 43 0.15 44 0.15 5 -0.65 6 0.58 7 -0.71 8 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 3 8 9 12 15 rings 5 6 7 10 13 14 rings 6 11 17 18 19 20 21 rings 6 16 23 24 26 27 28 rings 28 0 0 0 0 0 0 0 1 1