3152411 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 15 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 13 19 16 17 29 47 29 8 14 32 9 15 33 16 34 17 35 11 12 13 30 14 16 15 17 18 20 21 22 31 22 23 37 38 39 40 41 42 36 24 25 26 43 27 44 28 45 28 46 29 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 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 0.3313 -3.3427 -1.0294 7.53 7.1038 -5.3663 -2.1962 -5.1543 -1.6079 -2.0453 -3.3553 -2.032 -0.8482 -4.3089 -2.416 -3.9089 -1.4875 -0.7867 1.2359 -4.3333 -2.9882 0.5984 2.6117 3.627 2.946 4.9638 4.2826 5.2915 6.685 -1.872 -1.5893 -6.2842 -2.1551 -5.8317 -1.3571 1.0587 -5.173 -3.4176 -4.4507 -3.0843 -3.9842 -2.3498 3.4039 2.189 5.7163 4.5183 8.4692 -0.2864 -0.8794 0.8096 -0.5739 1.4352 -1.6499 3.5442 -1.6257 3.0127 -0.0273 -0.6916 1.3602 -0.8698 -1.069 2.5624 -1.0618 1.6465 -2.0776 -1.1878 -0.9064 2.9037 -2.3064 -0.7924 -1.6434 0.4465 -1.2594 0.8307 -0.0224 0.3787 0.1071 -2.7513 -1.7587 4.5288 -2.0018 3.5852 -3.1853 -0.2704 -0.4529 -1.8803 2.0262 3.3433 3.6281 -2.6135 1.1393 -1.9547 1.7985 -0.3011 0.3582 -1.973 -2.1244 -0.1545 0.7974 0.6556 -0.4635 -0.6823 -1.5621 0.6033 0.4328 0.0004 0.1503 1.3028 0.4651 -0.9086 -1.3652 -0.4118 -0.1065 2.7807 1.7943 -0.5906 0.0042 -0.4431 0.5595 -0.3357 0.6667 0.2192 0.3307 1.6802 -0.6725 1.0626 -0.2426 -1.332 -2.3569 -1.0196 3.0791 3.1689 3.2674 2.4394 1.6784 2.3104 -0.8801 0.919 -0.6971 1.1016 -0.078 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00301A1B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.4601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 74.348 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17060344050100122956 10670039 82 18261972777677900004 11101153 10 18335706091476582092 11315181 36 13551193294876656766 11497681 19 17703787054493598191 11578080 2 17914909638488603889 12166972 35 16805607014111917382 12236239 1 16702027491495801762 12390115 104 18271536286407757368 12403259 415 17917419931035502208 12596602 18 16660361519893744736 12616971 3 13686289202255195362 13073987 5 18411133598833467410 13140716 1 18121785190290024298 133893 2 16662933294491719629 13782708 43 18335989649813364798 13911987 19 18262784259850779463 14118638 360 18261388928513998290 14142880 1 18263362504166598829 14840074 17 18341900739807643495 14856354 85 15626225766346044407 14955137 171 18195813101324007067 15338160 23 18271815570861996489 15537594 2 12607408789029601356 17349148 13 17458355134140372247 18393751 57 18339929324054679082 19489759 90 15430028868383099439 21033648 144 17987502883794290086 21033648 29 18200580441960520824 21236236 1 18411981330044281296 21304303 282 16516792664590464533 21315764 268 18411411844047616280 21756936 100 15554450665065430203 21927370 108 18041858271805386177 22956985 138 17031367722388397851 23559900 14 8862935057819407398 249057 3 11672063056137663122 25019877 29 17845942930223662550 2747138 104 18336277832874338434 283562 15 18409163286580727251 350125 39 18341894099751312816 376196 1 15945121191395865981 392239 28 18339651125963376939 4325135 7 17918274272486334310 44802255 64 13254806736716297264 469060 322 17530688684037554925 497634 4 17203607107652628327 5104073 3 18263925445751515186 5265222 85 12031496748873568584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.54 14.49 3 1.6 26.37 2.51 0.2 -1.53 3.91 -3.14 -0.37 -2.55 0.34 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1221.128 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 93 101 9 44 106 105 47 49 38 87 103 61 88 100 104 45 95 92 65 11 71 69 58 97 51 62 40 91 50 102 7 63 56 99 78 70 83 16 36 76 29 33 27 34 74 80 85 64 35 54 94 28 43 90 46 10 67 75 37 73 26 42 96 89 82 55 32 86 25 68 23 72 41 12 53 39 59 48 31 77 60 52 3 8 57 98 2 24 14 79 15 13 19 66 4 22 17 30 20 84 5 18 21 81 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 0.14 21 0.14 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.63 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.37 35 0.37 36 0.15 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 4 5 29 anion 5 1 13 18 19 22 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 15