4763 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 8 8 8 7 7 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 6 6 7 7 7 8 8 11 11 11 12 12 13 13 15 15 16 16 17 9 10 14 9 14 23 10 14 24 7 8 9 10 11 18 19 12 13 20 21 22 15 25 16 26 17 27 17 28 29 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 0.5804 0.5748 3.4088 1.9538 1.949 0.2257 0.1297 -1.1643 0.9283 0.9247 1.5044 -1.3401 -2.2575 2.4938 -2.6301 -3.5475 -3.7337 -0.3795 -0.3914 2.1124 2.0642 1.4054 2.3809 2.373 -0.4965 -2.2124 -2.7753 -4.4082 -4.7382 -0.5584 -0.7675 2.0226 0.7435 0.6435 -0.6356 -2.1663 -0.0646 -0.1696 -0.2821 -2.7996 1.3134 -0.9212 1.198 1.8435 -0.3909 0.9915 -2.514 -2.5901 -2.4907 -2.5827 -3.8896 1.1006 0.9262 1.9965 -2.0025 2.9198 -1.0529 1.4042 -2.4243 2.3648 0.0907 -1.1394 1.2016 -0.0289 -0.0955 -0.0062 -1.3074 1.2868 -0.0877 -0.0217 0.0295 0.0536 -0.0009 0.0501 0.0349 -1.0048 0.7739 -0.9435 0.8269 -0.1462 -1.9897 2.0808 -0.0463 0.0405 -0.0118 0.0774 0.0511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000129B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.9097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 17632297873976009325 10863032 1 18412265051383761814 10922049 32 18411422851457614288 10948715 1 18339080501030036712 11578080 2 16446146774341020822 12326174 3 16916495939822409743 12423570 1 14499845368415962278 12491281 212 18189056567510119832 13132413 78 17622163468933416490 13134695 92 16983749681527045115 14648413 74 18193840336422979083 14787075 74 17029379792216206403 14817 1 8463916077064642058 15557651 10 17559947882463891698 15775835 57 18187363263537109617 16945 1 18194683893511241277 18186145 218 17916886684590706764 20511035 2 17699825359663812399 21069387 34 11747500617723026401 21501502 16 18200591385341764691 21524375 3 18187363289538885536 23402539 116 18198053883776100652 23419403 2 12909503882016243814 23559900 14 18195799679218767531 25 1 16916798408482997897 2748010 2 18263090933442215607 305870 269 18409166606152343702 430814 3 18336534010588347856 7364860 26 18267304239992318591 81228 2 17122237955665860762 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 322.28 4.83 2.23 1.46 3.26 0.7 -0.03 -2.35 0.11 -1.21 -0.01 -0.85 0.23 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 697.288 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 175.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.57 10 0.57 12 -0.15 13 -0.15 14 0.69 15 -0.15 16 -0.15 17 -0.15 2 -0.57 23 0.37 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.49 5 -0.49 6 0.27 8 -0.14 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 9 10 14 rings 6 8 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 5