13373555 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 44 45 46 47 48 17 16 8 8 8 8 7 7 7 6 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 5 -1 9 1 1 2 2 2 2 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 3 4 8 20 9 9 10 14 15 14 23 11 29 30 12 31 32 13 33 34 14 35 36 16 37 38 17 39 40 18 19 21 41 22 42 24 25 23 43 23 44 26 45 27 46 28 47 28 48 1 2 2 1 1 1 2 1 1 1 2 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 2 1 1 1 1 1 2 1 2 1 1 1 8 -1 2 14 13 7 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 44 45 46 47 48 2.2789 3.4076 4.291 3.8311 -6.0343 -7.1759 0.6576 1.9375 -6.0945 0.4989 1.8147 2.8768 3.1247 1.8412 -0.5829 -1.3081 -2.5756 -2.5181 -3.7741 3.088 -3.6892 -4.945 -4.9027 2.7553 3.1782 2.5035 2.9266 2.5892 -0.2233 0.0968 1.6766 2.1379 2.5521 3.8073 3.8205 3.6419 -0.3764 -1.2346 -1.5503 -0.6428 -1.577 -3.8159 -3.618 -5.872 2.6755 3.4297 2.2398 2.9949 6.0062 -0.1446 -0.4072 -0.4525 2.5171 0.651 -2.781 -0.7927 1.2637 -4.2142 -4.967 -4.2969 -2.8837 -2.0911 -2.0515 -1.7376 -0.9434 0.4413 -1.6127 1.5967 1.1756 -0.8783 0.5159 2.2564 2.2585 3.6277 3.6297 4.3144 -4.6481 -4.3564 -6.0062 -4.9887 -4.2771 -4.8744 -2.4892 -2.9393 -1.1284 -2.6424 -2.6655 -1.1871 0.9633 -2.698 2.2602 -1.4259 1.738 1.7429 4.148 4.1515 -0.1098 0.086 -1.0358 1.4404 -0.1542 -0.3387 -0.4575 -0.176 -0.1648 -0.2048 -0.3289 0.5255 0.0299 -0.1942 -0.7099 0.5979 0.3963 0.4066 0.204 0.0306 0.2199 0.0173 0.0252 1.1989 -1.1798 1.1552 -1.2234 -0.0559 -0.9061 0.8054 -0.0106 -1.3771 1.5733 0.4844 0.7604 -0.9366 -1.2663 -1.3666 1.1323 1.2765 0.555 0.1942 0.2315 -0.1321 2.1492 -2.1013 2.0724 -2.1746 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00CC107300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3548 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18340761525280689240 10483366 6 18337410253506738262 10675989 125 18343586269516464713 10937287 8 18122343742291483654 11059845 2 17764563793224006152 12107183 9 18048861177860150008 12293681 4 17256232753335556367 12925494 130 18410856539167942377 13590594 115 17689166607865991003 1361 2 18193836174921630429 13617811 41 17619052276893341039 138480 1 18267024959891621714 13878862 14 18190160322924333143 13944108 23 18262807250425579972 13965767 371 17970331819166685596 14068700 686 18120945155534231435 14251764 75 18124327252968863849 14466204 15 18410289199525342258 14468879 13 18045506575492012491 14790565 3 18194685006134890679 15082195 135 18339906179013692439 151778 21 18337674229779083296 15320467 1 18410576163017180357 15400415 2 18122625222023364169 155225 5 16969424595596464708 16067690 210 16176481050776910752 16988056 13 18338796693727881092 16992727 255 18044958989581809772 16993438 75 16750731135862454585 18681886 176 18412823595223399490 21133410 127 18040713701302442133 21315764 268 18262515876329311031 21344244 78 17756408384246180674 21860390 5 18200037226749023342 23559900 14 18339920420666595739 245318 6 17897737684650171701 3103668 31 16969715386377475887 3298306 158 18271525420182871953 4015057 19 18264483984868468299 4760202 170 18048580536234104573 53794403 172 18338520862391367061 550186 72 17833270105963721079 6371009 1 18196069256877566450 7808743 9 17474390652655017168 9849439 229 18052529164759459345 9981440 41 18192993948745878707 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.53 12.07 8 0.98 24.21 0.55 -0.05 10.82 0.61 -10.11 0.46 -0.93 0.36 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1136.277 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 5 12 2 16 14 18 6 7 11 3 17 10 4 13 8 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.37 13 0.06 14 0.44 15 0.37 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 1.5 20 -0.01 21 -0.15 22 -0.15 23 0.13 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.65 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.52 7 -0.79 8 -0.64 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 6 17 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings 6 7 10 11 12 13 14 rings 28 0 0 0 1 1 0 0 1 1