126112 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 43 9 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 13 16 15 17 15 16 7 8 14 9 10 24 11 12 25 13 15 26 11 27 28 29 30 13 31 32 33 34 35 36 18 37 38 39 19 20 21 40 22 41 23 42 23 43 1 1 1 1 1 2 2 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 1 1 1 2 1 2 1 1 1 7 6 9 10 24 1 1 8 6 11 12 25 1 1 9 7 15 13 26 2 1 13 2 12 9 33 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 43 -6.457 -0.3852 2.3313 0.6146 -1.0697 3.5038 3.3839 2.9403 1.8942 3.8242 3.5212 1.4094 0.9689 4.8786 1.5177 -1.3105 2.0821 -2.6785 -3.6098 -2.9775 -4.8957 -4.2634 -5.2226 4.0213 3.1893 1.7431 3.3098 4.9006 4.4523 2.8377 0.9857 1.0396 1.0207 5.2517 4.913 5.5746 1.0672 2.2327 2.7939 -3.3665 -2.2525 -5.6426 -4.5192 0.9086 -0.2293 2.803 1.7709 -2.41 -0.2496 0.2078 -1.6102 0.5531 -1.0078 -2.2143 -1.4436 -0.6462 -0.2207 1.7585 -1.2152 4.0207 -0.65 -1.3065 0.5139 -0.7762 1.0441 0.3991 1.0741 -2.2059 0.847 -1.0748 -0.9671 -2.7528 -2.9194 -2.4516 -0.9565 -1.3081 0.8093 -0.5751 -0.8277 4.3761 3.8706 4.7716 -2.2203 1.0278 -1.2775 1.9577 -0.1992 0.4175 0.3317 -0.819 0.1431 -0.8243 0.5762 -0.7743 0.8259 1.4024 0.509 -0.6952 0.5429 -1.3166 0.0065 0.2198 -0.3777 0.1076 -0.6708 0.7863 -0.7751 0.682 -0.0987 0.7871 -1.6599 1.8739 2.3667 1.6076 0.296 0.993 -0.7013 -1.6075 1.4185 -1.3253 -2.3527 -0.7287 -0.1753 -1.451 -0.0248 -1.2047 1.4102 -1.3836 1.2106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001ECA000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.9558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18261965136809884000 10937287 8 17615970349426473260 11405975 8 18409448116016560555 116883 192 18270123409486585448 12011746 2 18343028770128969710 12166972 35 18202846543646017033 12553582 1 18409451362705575560 12617007 42 18272664428403560500 12633257 1 18335412478399540106 128620 24 10879991354913385787 13134695 92 18334855004898498108 13140716 1 18262233455557871066 13583140 156 18041285447543258339 14466204 15 18191296083733377433 15163728 17 17464836935939079860 15196674 1 18339640144259501833 15210252 30 18187379718179163972 15238133 3 18261108578433558266 15420108 30 17982994933486634520 15475509 8 17985009027691770540 15664445 248 18342190955607083236 15848700 24 18342175531894135022 1601671 61 18412831270186986734 17349148 13 18060138726142954939 17492 89 18268709583620851623 17818456 19 17846505785930148945 17844677 252 18410578426918041539 17980427 23 17914305083118466424 18186145 218 18335974333706000087 18222031 100 18272373031936325042 18335252 114 18265039247062785685 18681886 176 17988922318793205082 21033648 144 18262226845972357421 21033648 29 17023168441099852245 212847 35 18186519882215218339 21285901 2 18267591199689752638 21478907 32 17977382729437913474 21503847 285 18335420183839979001 21709351 56 18341323444937643287 21860390 5 18341333391660271524 221357 26 18409445848062922565 22289505 5 18408884005867977372 22393880 68 18126294270580144188 2255824 54 18410855507763374138 23557571 272 16271938060418766481 23558518 356 17753611552770947875 23559900 14 18202561808440806379 3004659 81 18202282507181744985 3060560 45 18131074840091001718 3411729 13 18129366268004665520 345986 75 17534600643788929634 34797466 226 16630803326801891867 34934 24 18410009970742778018 474 4 18336823216453430921 5104073 3 18338517542908648907 542803 24 17603868888633417023 543358 83 18410859884329605060 5895379 119 17702402687797165873 5939293 188 18410855490720583528 633830 44 18337100263741053847 67856867 119 18199457926065946377 7164475 11 18046348527175245390 7495541 125 18114467837370034627 84936 182 18055635276660481896 8509985 295 18261387810873072026 9709674 26 18268711782633102827 9971528 1 18343581820093011706 9981440 41 17761485198455359777 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 437.6 11.2 2.9 1.06 13.82 2.98 0.01 -0.41 1.29 -2.69 0.29 -0.75 -0.14 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 941.474 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 242.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 12 8 17 14 15 3 9 6 7 10 5 2 4 11 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 13 0.28 14 0.27 15 0.66 16 0.63 17 0.28 18 0.09 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.19 3 -0.43 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.81 7 0.27 8 0.27 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 1 5 acceptor 1 6 cation 6 18 19 20 21 22 23 rings 8 6 7 8 9 10 11 12 13 rings 23 4 4 0 0 0 0 0 1 1