5492874 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 8 8 7 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 17 17 17 18 18 19 20 20 21 7 16 19 42 6 12 17 5 7 8 9 6 10 22 11 23 15 24 12 25 26 13 16 14 27 28 13 29 30 31 32 18 15 33 34 20 19 35 36 37 21 38 21 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 4 5 7 8 9 1 1 5 4 10 6 22 2 1 6 3 5 11 23 1 1 7 1 15 4 24 2 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 -2.061 -3.7296 3.1426 0.3298 1.2488 2.3102 -0.9458 1.1595 -0.3093 0.5069 1.6553 2.3956 0.2813 -0.9585 -1.2613 -1.6391 4.3524 -0.4948 -2.4227 -1.7284 -1.832 1.7707 2.9639 -0.8429 1.4951 0.5475 1.06 0.5429 1.5548 2.3046 2.0973 3.0388 -1.2048 -1.612 4.1482 4.9166 5.0165 -0.0852 -1.9227 -1.9293 -2.4213 -3.9496 0.5537 -1.7655 -0.0314 0.6748 1.1822 0.0621 1.4935 0.4244 -0.5844 1.6256 -1.2973 -0.454 -1.5534 2.042 2.486 -0.6172 -0.8271 -2.668 -1.7088 3.7143 -2.7516 2.0791 0.4021 2.0285 1.3929 -0.0377 2.4734 0.8506 -1.2706 -2.1494 -1.5069 -0.3792 2.8223 1.1963 -1.8961 -0.4853 -0.7058 -3.4645 4.0319 4.4285 -3.6257 -0.9496 -1.0737 -0.5545 -0.449 -0.603 0.5168 0.7737 -0.8996 -1.881 -0.1402 1.8003 1.2161 -1.6367 0.6508 1.6058 0.2006 -0.4975 -0.2676 0.9711 -0.1949 -0.0692 0.5318 0.1483 1.5882 -1.8526 -2.2765 -2.6667 2.2272 2.5745 2.3094 0.9924 -1.5627 -2.5227 2.3366 1.8536 -0.1523 0.607 -1.131 1.5863 -1.0882 0.7222 0.7997 -1.0372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053D08A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.5442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 42.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18409168779516753819 10863032 1 18125997166370462670 10948715 1 17903647284760874104 11578080 2 15871889739518609852 12423570 1 16957017208297969132 12788726 201 18337128824809088948 13027679 85 18266175222012909729 13134695 92 17914052264068452981 13140716 1 18189612933136602802 13681431 1 17767989870653477061 141345 1 7939242094664300280 144361 1 17313652759689387944 14817 1 11959174219245470761 15001771 113 18261400017233092758 16752209 62 18260821592591956687 16945 1 18336530634506559392 19765921 60 17767680555672860412 20510252 161 18410852170399504018 20600515 1 18198076956440673839 20645476 183 18122906417399068812 2334 1 18120079839381323003 23419403 2 17916849339776650521 23493267 7 17914327983836738952 23559900 14 18409441514941710252 2748010 2 18122603201355466769 427121 178 17268671653414445825 4340502 62 17907873807722192105 484985 159 15833728684479211774 576247 118 18055939798341447078 5845 1 17200271206437611664 6992083 37 17822859654566393084 7364860 26 17401211569298254827 81228 2 18270141061559325713 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 4.33 3.41 1.53 3.11 0.47 0 -1.14 -1.05 -3.49 0.93 0.41 0.36 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 938.219 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 11 0.14 12 0.27 13 -0.14 14 0.14 15 -0.28 16 0.08 17 0.27 18 -0.15 19 0.08 2 -0.53 20 -0.3 21 -0.15 3 -0.81 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 42 0.45 6 0.27 7 0.42 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 cation 5 1 4 7 9 16 rings 6 3 4 5 6 8 12 rings 6 4 5 6 9 11 13 rings 6 4 5 7 10 14 15 rings 6 9 13 16 18 19 21 rings 21 4 4 0 0 0 0 0 1 3