32241 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 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 2 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 3 13 14 17 4 15 16 18 7 9 8 10 6 7 12 8 11 19 20 11 21 12 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 29 30 31 32 33 34 35 36 3.9878 -3.9878 2.5032 -2.5034 0.2919 -0.2918 1.6911 -1.6909 1.9294 -1.9295 0.5411 -0.5411 4.5084 4.5088 -4.5084 -4.5088 4.4429 -4.443 2.1398 -2.1394 2.5475 -2.5477 0.1144 -0.1146 4.1701 5.6037 4.1633 4.164 5.6041 4.1707 -4.1701 -5.6037 -4.1634 -4.1641 -5.6041 -4.1705 -0.2227 0.2225 -0.3691 0.3691 0.6448 -0.6444 0.7654 -0.7651 -1.6369 1.6369 -1.7753 1.7755 0.4931 0.4932 -0.4936 -0.4934 -1.2227 1.2224 1.7569 -1.7568 -2.5307 2.5307 -2.7762 2.7765 1.5337 0.4981 -0.0159 -0.0156 0.4981 1.5338 -1.5341 -0.4986 0.0153 0.0157 -0.4984 -1.534 0.0002 0.0002 0 0.0001 -0.0003 0 -0.0002 -0.0001 -0.0002 0 -0.0004 -0.0003 1.2608 -1.2601 1.2606 -1.2602 0.0002 0.0003 -0.0002 -0.0001 -0.0003 0 -0.0005 -0.0005 1.3108 1.2743 2.1677 -2.1671 -1.2733 -1.3101 1.3106 1.274 2.1677 -2.1672 -1.2733 -1.3104 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007DF100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.5695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.324 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18341608239354354538 11401426 45 18411972564453763189 11471102 20 18409163303195957550 11806522 49 18341607135806105517 13140716 1 18194401319001784760 13221675 6 18411981355761311583 13380535 76 18408323280765923234 13583140 156 16009046028376457832 13760787 5 18334577927625511071 13862211 1 18410849975465831598 14252887 29 18131361786212195967 14576447 43 18200578302903504375 15196674 1 18338517430495608836 15209294 21 17846228704799836889 15375358 24 18259984864295778283 15536298 74 18270963432159628662 16945 1 18410575088958046214 18186145 218 17632857508341239776 200 152 18272079496928713829 20510252 161 18201438017352688105 20645477 70 18267576915040333319 21029758 11 18343294877665579505 21029758 27 18260557748640748853 21267235 1 18410303496717200262 21501502 16 18194683652977235552 22854114 59 18272930522754152920 23048698 100 16877662357856104248 23402539 116 18412535509906378637 23402655 69 18340761538645508925 23557571 272 18270411489917392916 23559900 14 18116710703942050330 26918003 58 18040154015918471899 2748010 2 18122344579662348565 2871803 45 18336543828651497487 34934 24 18339070506952336343 4072396 5 18189035560730194754 43471831 8 18263360309169408610 474 4 16661787646689324772 474229 33 18408885152724601858 4990 188 17561089081529468094 5104073 3 18266740190447928272 537710 114 18408047316337566580 57096353 35 18410575071778177564 69090 78 17846491560766199926 7495541 125 17241339091396337041 9709674 26 18338240353565903023 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 329.27 9.34 1.55 1.01 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 697.44 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 0.14 10 -0.15 11 -0.15 12 -0.15 19 0.15 2 0.14 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.14 4 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 3 1 13 14 hydrophobe 3 2 15 16 hydrophobe 6 3 5 6 7 9 11 rings 6 4 5 6 8 10 12 rings 16 0 0 0 0 0 0 0 1 1