10655819 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 2 3 4 9 5 6 16 8 17 18 7 19 20 11 21 22 10 13 10 25 26 11 23 24 27 28 29 30 31 12 14 15 32 33 34 35 36 37 38 39 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 2 1 1 1 1 1 1 1 1 1 1 1 2 3 4 9 1 1 2 1 5 6 16 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 -0.9389 -0.5644 0.2771 -2.1331 0.7154 -1.7819 -3.3376 1.5734 -1.3334 -2.9527 1.8538 3.0314 -1.8648 3.3064 4.1492 -0.3128 0.0547 0.4488 -1.8086 -2.4509 0.9345 0.555 1.4992 2.3688 -4.0927 -3.8111 -0.5182 -1.6121 -2.1857 -2.6776 -3.8285 -1.0433 -2.7725 2.7704 4.3722 3.0331 5.0797 3.9036 4.3747 1.0334 -0.4563 1.9391 1.4449 -0.8891 -1.3541 0.5049 1.5125 1.2519 -0.9594 0.0505 -0.3857 -2.4054 -1.8437 0.5564 -0.5181 2.9815 1.925 1.4533 2.4692 -1.9248 -0.8908 1.6959 2.172 0.7908 0.6257 1.0176 2.2978 0.6352 -1.1172 -1.5907 -2.7069 -2.9969 -2.2081 -2.0327 -2.4461 0.0212 1.1462 1.227 0.1271 -0.1734 -0.213 -0.7792 0.5742 -0.0008 -0.6607 0.484 1.609 -0.8713 0.2611 -0.21 0.8294 -0.4305 -0.546 -1.2453 0.0484 -1.2983 -1.8285 -0.5475 0.2987 1.6592 1.5623 0.1256 -1.4025 0.3207 2.299 1.7832 1.9094 -1.9219 -0.68 1.4681 0.8945 -1.3129 -0.598 0.4421 -0.7637 -1.4353 0.2898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A2984B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.4482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.238 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18408317804476451013 11769659 78 18131340916950092182 12119455 92 11746927694633698313 13024252 1 15213025951043251185 14115302 16 18187370921421100532 14911166 2 18408877434736709125 14993402 34 18335135350183005693 15001771 113 18339651164565406289 15219456 202 18269269243502028536 15775835 57 18187081706923949589 16945 1 18261376880471155041 18186145 218 18336811027668651733 200 152 17918269874576583436 20201158 50 18341327868226567006 20645476 183 17676483926128617603 20871999 31 18335695040308951693 21501502 16 18271813354769075806 22721475 48 18342741827358165046 22802520 49 18264202698331982139 2334 1 18120933068751779777 23402539 116 18269825446024670902 23559900 14 18411413983004269338 2748010 2 18048307040250665281 3312278 4 18410014376904333650 7364860 26 18125998510437276624 81228 2 18340768135319903112 8809292 202 18408040731894258355 9709674 26 18412829049694728278 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.69 5.81 2.24 1.04 3.86 0.48 -0.22 1.09 1.76 -0.47 -0.26 -0.47 -0.13 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 630.713 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 10 0.14 11 -0.28 12 -0.28 13 -0.3 14 0.14 15 0.14 2 0.14 32 0.15 33 0.15 5 0.14 6 -0.28 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 3 12 14 15 hydrophobe 6 1 2 3 5 8 11 rings 6 1 2 4 6 7 10 rings 15 2 2 0 0 0 0 0 1 1