54687581 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 12 13 13 14 14 15 15 15 16 16 17 17 18 10 30 11 19 8 11 15 6 12 25 19 29 10 11 12 9 13 10 14 16 17 20 18 21 22 23 24 19 26 18 27 28 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 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 -0.1841 -0.7348 -5.1451 1.4137 -2.7488 -4.0543 -0.5695 2.2747 1.711 0.2478 0.0224 -2.0156 3.6759 2.5608 2.0091 -2.7636 4.504 3.9466 -4.1503 4.1596 2.1599 2.6407 2.5943 1.245 -2.3755 -2.484 5.5829 4.5861 -4.7722 -1.1461 -2.2775 2.4564 -0.9658 1.5968 0.58 0.2564 0.1009 0.4592 -0.8203 -0.9693 1.4836 0.0076 0.5875 -1.9418 2.9281 -0.6529 -0.5334 -1.7991 -0.4964 1.5567 -2.9495 3.1193 2.9901 3.7097 0.8419 -1.2082 -0.4143 -2.6754 0.576 -2.2938 -0.2055 0.1273 0.7947 0.1183 -1.0732 -0.8904 -0.0411 0.0579 -0.0494 -0.0983 0.0752 -0.085 0.1033 -0.1085 0.2294 0.7946 0.0436 -0.0624 0.2697 0.186 -0.1917 -0.6438 1.1523 0.2659 -1.9745 1.6722 0.0801 -0.1093 -1.5269 -0.3302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342775D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.061 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18411698824728983264 11471102 20 18411133654024197476 11543360 7 16153723019601896830 11680986 33 18264775547921367826 11806522 49 18409449172108743742 12032990 46 18410295770313575910 12236239 1 17489588978752589391 12403259 226 18335134289246903805 12553582 1 18342450439892418998 13140716 1 18124308565707934056 13862211 1 18411974746165748430 14115302 16 17822021920942418742 14252887 29 18059581252341498766 14787075 74 18187369877876344786 14790565 3 18339656636702712784 15196674 1 18338798918647456176 15219456 202 18261670454523777781 15848702 151 17845943930723883079 16945 1 18412824711740426472 17357779 13 18336533928704609236 1813 80 17987816115389987588 18785283 64 18117842320371346444 200 152 18202557372388331999 20028762 73 18130505348818726767 20510252 161 18201154326784535520 20645477 70 18336260240651038849 21029758 11 18342171138084913328 21029758 27 18408889512269232324 21041028 32 18271813401977234801 21267235 1 18339932532722069158 221490 88 18264212589526127107 22182313 1 18263903528080209732 23184049 59 18343867727143688383 2334 1 17835798978006229192 23402539 116 18271795784005263574 23559900 14 18188765021004294914 2748010 2 17979075208655896384 2871803 45 18335700486385511286 335352 9 18194964045870406597 34934 24 18340479067336579538 465052 167 18412553123377946431 5104073 3 18197773307170274394 537710 114 18409737270183591812 58807428 26 18053079999369553960 7364860 26 18341330102084522424 7495541 125 18187653543244003067 77492 1 17417812876744647309 8809292 202 18186808006054621595 9709674 26 18189336943112697251 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.46 8.39 2.41 0.75 4.9 1.19 0.03 -2.99 -0.48 -1.78 -0.11 0.49 -0.01 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 797.048 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.53 10 0.05 11 0.62 12 0.1 13 -0.15 14 -0.15 15 0.3 16 -0.14 17 -0.15 18 -0.15 19 0.62 2 -0.57 20 0.15 21 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.45 4 -0.48 5 -0.52 6 -0.41 7 0.01 8 0.12 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 5 5 6 12 16 19 rings 6 4 7 8 9 10 11 rings 6 8 9 13 14 17 18 rings 19 0 0 0 0 0 0 0 1 18