2869196 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 14 31 14 19 8 12 26 19 32 33 7 8 9 20 10 11 21 14 22 13 23 24 12 15 13 25 16 27 17 28 18 19 18 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 6 7 8 9 20 3 1 7 6 10 11 21 3 1 8 4 6 14 22 3 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 -3.4969 -1.9217 3.0132 -0.1038 2.7646 -2.0491 -1.1218 -1.4181 -2.4471 0.3533 -1.6252 0.7904 -2.3421 -2.2721 1.2994 2.1586 2.6565 3.0852 2.6767 -2.9693 -1.2984 -1.3105 -1.7739 -3.4695 -1.414 0.2615 -2.7721 0.981 3.3764 4.1452 -4.0733 2.49 3.109 -1.9246 -2.8863 -2.311 -1.0022 -1.8566 0.4866 1.6911 -0.8469 0.6331 1.3799 2.6866 0.0631 2.1074 -1.9974 2.4148 -0.1687 2.1607 0.8707 -1.5004 0.6231 2.0451 -0.9062 0.1072 0.2797 3.7461 -1.9387 2.634 3.431 2.9704 0.6853 -2.6714 -1.2256 -2.7704 -0.8751 0.4627 -0.5725 -0.1388 1.637 -0.3362 -0.63 -0.7271 1.1459 -0.4624 0.3804 -0.2121 1.3487 -0.2991 -0.5646 0.0011 -0.3746 -0.0826 0.2993 -0.9269 -1.6529 -1.8182 1.8305 1.312 0.3387 -0.0113 2.1881 -0.7844 -0.448 0.0722 -0.606 2.3833 1.9121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002BC7CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.03 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18050004690414613822 12251169 10 18340209579091469640 12553582 1 18337396036030604230 13140716 1 18338232644431494106 13172582 1 18123472674487630080 14178342 30 18411411839304457648 1420 336 18336826390276221402 14223421 5 18412261778692515828 14251757 17 17679829766092844703 14617773 55 18272368698208802437 14787075 74 17114101621254533900 14790565 3 17619648886442709844 15001771 113 18338234980777820797 15099037 8 18411411821607045291 15309172 13 17834960771666548024 15420108 30 16976453206976331265 15442244 35 18339645538290071670 16945 1 18196373619581958428 18981168 100 14404901452910224704 19591789 44 17187854116645874047 20442098 301 18412831278418212128 20510252 161 17982457306196673368 21501502 16 18411984658844259420 21731228 192 17983589506909755553 22445834 79 18336273391751546848 23184049 29 18410005529282233926 2334 1 18409165515315033606 23388829 49 18196093471871481013 23419403 2 16178386190604718797 23559900 14 18342444955092568212 23566358 27 18264231217036244596 2748010 2 16969139238068415236 34934 24 18054784259050028167 352729 6 18270966726584083085 394222 165 16956737245218968240 427121 178 16410188453777845371 43471831 8 18192146216959927468 465052 167 17826543001466642057 58807428 26 17691686693011631395 589210 1 18411425015936528220 6992083 37 18266178322953079576 7097593 13 18337111151145214426 7364860 26 18340484577610679014 74978 22 18338798905709806940 7832392 63 18340776953051174756 81228 2 18339068307496817523 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 363.44 5.19 3.46 1.06 1.34 0.47 -0.32 1.68 -0.48 -0.61 -0.13 -0.21 0.03 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 801.542 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 19 10 14 12 9 2 16 11 5 7 20 3 18 15 6 8 13 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.65 10 -0.14 11 -0.29 12 0.1 13 -0.29 14 0.66 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.54 2 -0.57 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.5 32 0.37 33 0.37 4 -0.87 5 -0.8 7 0.28 8 0.43 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 1 2 14 anion 5 6 7 9 11 13 rings 6 10 12 15 16 17 18 rings 6 4 6 7 8 10 12 rings 19 3 0 3 0 0 0 0 1 5