245592 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 16 8 8 7 7 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 12 13 14 44 15 45 6 8 9 7 10 11 7 24 25 26 27 12 16 13 17 14 28 29 15 30 31 18 19 32 33 34 35 20 36 21 37 22 38 23 39 22 40 23 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 3.9305 -4.3383 -5.0342 0.8346 -2.8692 -0.5534 -1.4886 1.3316 1.5504 -3.7733 -3.255 2.7164 2.9569 -3.4314 -4.684 0.4718 0.8947 3.2039 3.6614 0.9616 1.5996 2.329 2.9847 -0.675 -0.7553 -1.3928 -1.1795 -3.7482 -4.8166 -3.1479 -2.6586 -3.5044 -2.442 -4.8022 -5.4304 -0.6079 -0.1824 4.2736 4.7484 0.2702 1.0619 2.7147 3.5373 -4.1023 -4.9466 0.3309 -2.2472 2.0408 0.0804 -0.3227 0.0451 -0.2567 1.3224 -1.1435 -0.6126 0.9296 1.5492 -1.1609 -1.9616 0.8327 2.3706 -2.3938 2.7802 -2.3776 3.5904 -3.6003 3.7966 -3.5921 -0.6947 0.9975 0.4803 -1.1982 0.1701 -0.7083 1.7938 1.1428 -2.7636 -1.99 0.0102 0.7211 2.2952 -2.4893 2.9605 -2.3918 4.3776 -4.5434 4.7435 -4.5263 -3.1226 2.7655 0.3033 -2.5693 2.0355 0.4348 0.212 0.9136 -0.2504 -0.0353 0.4171 -0.9025 0.8655 -0.1619 0.3349 -1.5119 1.3722 -0.4304 0.4443 -0.6357 0.3098 -0.9053 0.4142 -1.005 0.3502 1.717 1.4124 -1.0553 -0.6994 -1.6722 -0.5901 0.1969 1.7568 -0.7693 -1.9721 2.0854 0.5841 -0.3651 0.5247 -0.7223 0.2587 -1.1914 0.4485 -1.3702 0.3303 -2.9209 1.393 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003BF5800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.0728 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17974575697669022314 10693767 8 18343862243278113006 10967382 1 18335422366099804442 1100329 8 18263645246596245168 11049842 53 16914565172124575693 11069576 57 18056732507697794447 11578080 2 17627473130912000064 12160290 23 16960953429802854268 12553582 1 18191585255207352610 13004483 165 17904474104371997330 13009979 54 18131634452327137787 13140716 1 18190744322702388864 13583140 156 18187653441050809899 13690498 29 17619642280741135798 138480 1 18335425604289140544 14790565 3 18263098750457664188 14844126 61 17109859168698489506 15042514 8 17253717075373863946 15081414 286 18335710382016684552 15842332 3 18272933851775735239 16087824 20 17398394131077956277 17138139 8 17265795687099064015 17818456 19 17844819079221675097 1813 80 18051990129178485246 18785283 64 18115325460676508640 20642791 105 16822191192775500216 20645477 70 18114732836989061823 20739085 24 18194696881592740434 20775438 99 17255621571221070620 21033648 144 17679295527542395189 21041028 32 18045509607649492352 2255824 54 18409168843946420834 22907989 373 16750173193983007156 23558518 356 18196380431505890151 23598288 3 17989492952801951599 23598291 2 18272086115104201415 238 59 18117265072176046903 23929065 36 16684287176330335896 24771293 8 18342449366873203728 25147074 1 18202282520472906687 266924 1 18272368737274867431 2748010 2 18119515545715113296 3060560 45 18118387669658928820 3091708 16 9576565352874987784 352729 6 17760085516121645690 46194498 28 18042940208474778655 474 4 18336267937248342313 633830 44 18267884936682197997 6443956 14 18189623743785362720 7097593 13 18341896255882722681 84936 182 18199752625131313424 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.48 8.73 5.01 1.41 10.93 0.47 0.37 -0.72 -0.68 -5.06 1.17 2.65 -0.11 -3.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 949.021 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 19 16 6 5 20 9 2 12 3 4 11 13 15 18 17 14 7 22 10 8 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 0.27 11 0.27 12 0.1 13 0.1 14 0.28 15 0.28 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.68 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.81 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 6 1 4 8 9 12 13 rings 6 8 12 16 18 20 22 rings 6 9 13 17 19 21 23 rings 23 0 0 0 0 0 0 0 1 1