60193908 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 57 58 59 60 61 62 63 64 65 66 67 8 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 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 23 23 24 24 26 26 27 27 28 28 30 30 30 31 31 31 32 32 32 33 33 33 16 22 57 25 29 32 10 11 16 12 15 25 14 19 42 25 30 56 10 11 12 13 34 35 36 37 38 39 14 17 15 22 40 18 19 26 20 21 41 27 24 45 46 23 43 44 47 48 24 51 52 49 50 28 53 29 54 29 55 31 58 59 33 60 61 62 63 64 65 66 67 2 1 1 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 6 14 22 40 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 57 58 59 60 61 62 63 64 65 66 67 -3.1579 4.1767 3.0416 -2.5381 -1.7535 2.4553 1.3445 4.3901 0.0076 -0.4914 -1.2905 1.2577 0.183 1.4549 2.7451 -2.9528 -0.7451 -4.035 0.0167 -4.0565 -5.4093 3.4962 -5.9605 -5.4728 3.2781 -2.1443 -0.5559 -2.7284 -1.9447 5.3357 6.4716 -1.6815 7.2635 -0.581 -0.0001 -1.1855 -1.8954 1.1991 1.3602 3.3362 -3.8959 2.1192 -5.3969 -6.0551 -3.807 -3.3339 4.2496 2.8269 -6.0985 -5.4986 -5.5415 -7.0509 -2.7814 0.1079 -3.8083 4.6343 4.6528 5.7312 4.8121 6.0721 7.1487 -1.1533 -0.9981 -2.3195 7.6649 6.6459 8.1055 2.4408 -2.1665 3.0526 -5.5633 1.6354 0.8833 -2.6744 1.3264 0.7347 1.4298 1.2018 1.3604 -0.8036 -1.323 -0.5818 2.0998 -1.8507 2.1608 -3.0235 3.5411 1.9757 -0.9431 3.3872 4.0734 1.8405 -1.9521 -4.2836 -3.2066 -4.3541 2.1738 2.6348 -6.7012 1.4751 0.8026 2.3718 2.0391 0.4234 2.4537 1.0514 -0.8738 1.3696 -3.3224 1.441 1.4069 3.4756 4.2269 -0.1836 -1.0453 3.7817 5.1639 3.8765 3.3997 -1.0748 -5.1372 -3.2763 0.3479 -2.3745 1.5941 3.0438 3.2422 3.276 -6.8669 -6.6404 -7.5758 0.8337 0.8612 1.855 1.7783 -1.4953 0.229 0.5617 0.1498 -0.3746 -0.1255 0.9151 -0.4571 0.8337 -1.1536 -1.0997 -0.2977 -0.3011 -0.4248 0.6143 -0.0796 -0.4201 0.0138 -1.0863 0.2252 -1.7043 0.3674 -0.8958 0.2565 0.064 0.2256 0.2765 0.3532 1.6061 0.7008 0.6308 0.1137 1.7254 1.0958 -1.8518 -1.6236 -1.0891 -2.1472 0.4474 -1.1633 -0.0834 1.1801 -0.4562 -2.1508 -0.6277 -1.9397 -2.5656 -1.7478 -0.8156 1.2541 0.4519 0.0153 0.2841 0.3834 0.8548 -2.3172 2.4471 2.0171 -0.12 1.2767 -0.3144 1.4846 0.7959 0.9047 -0.5493 -0.4739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C7400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.1207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.232 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18122594353696853856 10411042 1 17617095153963518643 10675989 125 18052815841079040177 1100329 8 18267303127722707778 11136131 41 18188484680295025123 12597179 24 18344143687910061204 12608794 3 17973695040537017346 12788726 201 17829900076416265904 12925494 130 18343012303799428320 13140716 1 18338795620392271138 13540713 4 18201732790412940198 13692114 37 18335983095645226859 138480 1 17328304645984237439 13911987 19 17902822685373082676 13955234 65 17978509733362055593 140371 6 18120373417375453239 14910700 183 17976526231223091154 15324884 4 18045815340838594995 15400415 2 18337670802654358413 15927050 60 18411694374869058382 17980427 26 18051954953506997629 19301679 30 18048320234802467594 19319366 153 18198330772540375701 21033648 29 18335426703574681813 21639891 77 17985828361418087960 22182313 1 17916600863808628636 23845131 108 18410288090859218817 3178227 256 18121797027446336233 345986 75 17466753367594677898 3886686 26 18266152004174550218 4058900 60 18269556039806692928 4403749 210 18334289886119285865 4409770 3 18265043816432877187 59755656 520 18410565185101663220 6371380 46 18267589005457316734 653340 110 18338233890056522667 6695519 79 18268451061502655585 6697151 62 16819654048868320149 7399639 24 18044370535632477949 77188 2 17328299654904763143 9658208 31 18410584967820644942 9777508 108 18410854403703435081 9896288 288 18192980737943505922 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 635.72 12.53 8.2 1.18 10.46 14.58 0.06 -20.02 -1.61 -9.83 -1.63 0.56 -0.49 2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1368.138 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 8 16 29 18 26 3 12 5 28 24 21 25 20 23 30 2 9 10 6 27 4 11 22 19 7 17 15 13 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 0.57 18 0.06 19 -0.15 2 -0.68 22 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 32 0.28 4 -0.36 42 0.27 5 -0.51 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.66 7 0.03 8 -0.73 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 18 20 21 23 24 rings 5 7 13 14 17 19 rings 6 17 19 26 27 28 29 rings 6 6 9 12 13 14 15 rings 33 1 1 0 0 0 0 0 1 2