169068 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 8 8 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 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 24 4 25 4 5 11 12 7 6 13 14 8 15 16 9 17 18 10 19 20 21 22 23 26 27 28 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 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 -1.7228 -1.5712 -0.3498 -1.6495 0.917 2.1776 -2.8982 3.4708 -3.1007 4.7268 -0.368 -0.2731 0.9705 0.883 2.1172 2.2176 -2.8658 -3.7888 3.5308 3.4444 -4.0586 -3.1128 -2.318 -2.6509 -2.4736 4.7197 5.6175 4.8063 0.6548 1.6543 -0.3649 0.4125 0.3803 -0.4179 -0.3532 0.2639 -1.7172 -0.5125 -1.3283 -0.5659 1.3621 0.5525 -1.4105 -0.5773 -0.4664 0.2535 1.2623 0.4061 -2.1411 -1.646 -2.4218 0.8315 1.9963 -1.5045 0.02 -0.6396 1.3747 -0.7326 -0.3109 -0.0291 0.1418 -0.2039 -0.5096 0.2488 0.1359 -0.1152 0.2117 -1.3869 -0.3424 1.2239 0.2597 -1.2886 -1.6004 -0.299 -0.2007 1.3357 -0.1829 1.2277 -0.1594 1.6026 -0.8467 0.3474 0.2323 -1.1994 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002946C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.8132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 10953456323787374566 12932764 1 18334013852796781632 13024252 1 16226049977119795557 14325111 11 18411980239570825126 14577589 140 11386369231413978392 177051 138 18411136969834103390 187816 3 16732978743696006375 190213 19 18131348601269011734 1986462 14 18412547579012445694 20211469 26 18271804652901596615 20645464 45 9583522044331890665 21061003 4 17561361820263136849 22485316 2 18260260841930640722 23380061 127 18260260833177065500 23402539 116 17967806158804867590 3248919 1 17703505489712119054 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 7.45 1.26 0.84 7.82 0.05 -0.14 2.31 0.09 -1.14 0.06 -0.35 -0.15 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 348.599 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 36 45 28 8 55 51 15 44 50 47 21 49 11 56 16 3 52 5 40 54 58 22 61 19 39 35 29 37 41 6 48 13 12 59 25 57 46 14 53 27 9 20 34 38 33 60 42 7 24 62 17 43 18 23 10 4 26 30 31 32 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.68 2 -0.68 24 0.4 25 0.4 4 0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 acceptor 1 2 donor 1 9 hydrophobe 4 3 5 6 8 hydrophobe 10 0 0 0 0 0 0 0 1 1