10546937 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 8 8 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 27 27 28 11 15 25 8 10 12 5 6 7 29 6 30 31 32 33 8 9 11 10 34 13 14 16 35 15 36 17 18 16 37 19 20 21 38 23 24 22 39 22 40 41 26 42 27 43 44 45 46 28 47 28 48 49 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 -0.5019 5.6326 1.6723 -0.8757 -0.9287 -1.8207 0.3422 0.3863 1.6428 2.4492 -0.7008 2.1797 3.8263 -2.1341 4.3196 3.4778 -2.6583 -2.8536 -1.8887 -3.9909 -4.1863 -4.7549 -1.1768 -1.8633 6.3737 -0.4362 -1.1227 -0.4091 -1.259 -0.1334 -1.3899 -2.8777 -1.5969 1.9674 1.5251 4.3976 3.9063 -2.426 -4.4515 -4.7825 -5.7927 -1.1868 -2.413 6.0268 7.4019 6.4368 0.1197 -1.1009 0.1679 0.3018 0.6161 -0.3849 -2.8537 -3.6405 -2.4476 -1.9877 -0.8756 -2.189 -1.1931 -0.3028 0.7237 -0.855 -0.3832 0.2153 1.0416 0.5973 -1.4699 1.7403 0.4861 -1.5811 -0.6032 1.6698 2.9054 -0.2411 2.7693 4.0049 3.9368 -3.4021 -3.5527 -4.621 -2.6527 -1.5726 -2.9737 1.3275 -1.5071 1.9002 -2.2208 1.2386 -2.4265 -0.6895 0.7703 2.9743 -0.2027 0.1383 -1.2641 2.7161 4.9138 4.7927 -2.4171 -0.2038 -0.5972 0.5029 1.7884 1.606 0.2113 -0.6017 0.7344 0.2263 -1.3406 -1.2748 0.3705 -0.8882 -0.2828 -1.1381 -0.0863 -1.3212 0.365 0.3105 -0.9245 -0.1086 1.5606 -0.3986 0.6454 1.9947 0.0354 1.232 -0.3506 2.5178 1.7588 1.4947 2.2022 1.4042 -1.8873 1.0189 -1.6418 -1.9783 0.9466 -1.2553 0.1995 2.1697 -1.3342 1.685 0.6587 0.2558 2.9261 -0.5587 1.5696 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A0EEF900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.5445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18053664669056889257 10032420 55 18337655452314278337 1100329 8 18264213680452731165 11578080 2 17541675245447083099 11640471 11 17623562051913744696 12104220 1 18408317788325470076 121448 382 18339928117147302272 12156800 1 12951259120287205136 12293681 4 18340493351891468954 12655364 131 17253954617510529490 12788726 201 18411696556606384792 13140716 1 18116437136089523022 14178342 30 17831564397523403202 14341114 328 18341897351009693035 14787075 74 18410009970552854543 15420108 30 16899044272201801466 17349148 13 18334573534449103426 20510252 161 18410855413068209383 20600515 1 18261689158837203765 20691752 17 18266720528631179809 20715895 44 17615964405698196525 20721686 56 18126559253526614040 20775438 99 16902680911243627063 21033650 10 18128278722092075780 23419403 2 17760656162893994171 23558518 356 18122637058398259311 283562 15 18337387141464616115 34934 24 18270961233647764349 392239 28 18336842960555228203 469060 322 18340216218968803369 5171179 24 17764308736047261235 7097593 13 17398393022890971547 7226269 152 18410006654748112812 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.51 8.55 4.3 1.66 11.81 2.53 0.08 -1.1 -0.86 -2.76 2.5 -0.47 0 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1254.233 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 7 9 8 1 10 3 4 11 6 5 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 -0.2 11 0.57 12 -0.18 13 -0.11 14 0.09 15 0.08 16 -0.15 18 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 0.33 30 0.1 31 0.1 32 0.1 33 0.1 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.01 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.2 6 -0.2 7 -0.09 8 -0.24 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 7 8 9 10 rings 6 14 17 18 20 21 22 rings 6 19 23 24 26 27 28 rings 6 3 10 12 13 15 16 rings 28 0 0 0 0 0 0 0 1 1