11015 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 49 50 51 52 53 54 55 56 57 58 59 60 61 8 8 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 26 26 5 57 23 61 25 27 27 6 8 15 7 14 28 9 11 29 12 13 19 10 18 21 16 20 30 12 31 32 33 34 17 24 35 16 36 37 17 38 39 40 41 42 43 22 44 45 46 47 48 23 49 50 51 52 53 23 54 55 56 25 26 58 59 27 60 1 1 1 1 1 1 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 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 1 5 1 6 8 15 1 1 6 5 7 14 28 3 1 7 6 9 11 29 3 1 8 5 13 12 19 2 1 9 7 18 10 21 2 1 10 9 20 16 30 2 1 13 8 24 17 35 2 1 23 2 20 22 56 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 -1.582 5.4661 -5.8851 -6.2163 -0.6744 0.708 1.7227 -1.2804 3.118 3.6748 1.0892 -0.2239 -2.4033 1.3071 -0.6715 2.6662 -1.8343 4.1727 -1.8237 4.1399 2.9903 4.6032 5.1454 -3.7417 -4.7986 -4.1487 -5.5196 0.5132 1.9034 4.5638 0.9181 1.7642 0.0038 -0.6328 -2.567 0.6341 1.401 0.2588 -0.8054 3.0676 2.5305 -2.5639 -1.4353 3.8165 5.0716 -1.0297 -2.5813 -2.2673 3.2941 4.5965 3.9375 2.2272 2.7435 5.3774 3.7732 6.075 -1.3494 -5.1259 -4.5186 -3.6338 5.8175 -1.2792 -0.7271 0.504 -1.7696 -0.4321 -0.4916 0.5618 0.9968 0.4905 -0.9689 1.9659 2.0089 0.8507 -1.9121 -0.8908 -1.9963 -0.1604 1.4487 1.4934 -1.3582 0.9162 1.0588 -0.3646 0.387 1.3427 -0.87 -0.8044 -0.2705 0.3237 -1.0299 2.3049 2.6942 1.831 3.0267 1.8051 -2.6165 -2.2631 -0.6306 -1.9741 -3.0103 -1.8562 -0.8624 0.3846 2.4841 1.4547 1.5655 0.828 2.4901 -1.4478 -2.3565 0.7642 0.3528 1.9791 1.7496 1.1655 -0.4074 -2.2055 1.9602 1.9833 -1.7928 -1.6336 -0.8014 2.4147 -0.2304 -0.3615 -0.0799 -0.7919 -0.2568 -0.0114 -0.9916 -0.917 -0.2733 0.5049 1.0647 -0.7615 1.3911 -1.4484 2.0777 -0.3609 -1.3675 0.5022 -2.478 1.0477 1.0756 0.5654 0.1766 0.4096 -0.0989 -1.8498 0.7978 -1.5616 -1.2994 0.1872 1.5635 0.46 1.5831 -1.2639 0.2718 1.9057 1.4868 -1.3288 -2.5274 2.4947 2.9436 -0.3582 -0.9939 -2.1174 -1.7925 -1.2685 1.1939 0.4811 -3.0092 -3.0201 -2.5711 1.404 1.7559 0.4948 -0.6245 1.0184 -0.6623 0.612 2.3973 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B0700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.2938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.982 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18189072948731703530 11578080 2 17273126887062103408 11595378 159 16056604201023169411 11796584 16 16515692147386356074 12166972 35 18202287983476083136 12236239 1 18260264157355106641 12403260 363 17676487220141661245 12422481 6 18337667520960863844 12596602 18 16272211886090682819 12616971 3 18041291997621286273 12670546 56 17312819372846701960 12730499 353 15339124563214122206 12788726 201 17895769408507595004 128620 24 15841556244990027248 13140716 1 18128248081336657872 13224815 77 18271255949565569284 13533116 47 17385718085090448898 13583140 156 17387429027956878800 13692114 37 17764303938769946457 13782708 43 17023762233392774659 13955234 65 15051741854877441660 14251758 9 13912319088489074795 14840074 17 12463569599599331409 15183329 4 13045936885275166563 15475509 8 12541245598996925514 15788980 27 17603310349542668033 17349148 13 18187654582509966053 17857418 61 17894628136664158994 19862831 5 7853568007263312678 200 152 18130794451672022341 20511986 3 18337658785234994295 20832881 197 11386360448411449990 21285901 2 18187090520523876317 21304304 249 18334290938655156170 22079108 93 16988555827599519290 22149856 69 17916886685324482379 23402539 116 17749104483315982045 23559900 14 17531546325125265078 3004659 81 18259993660462523780 34797466 226 16056885749199193297 4072396 5 18410571777817822914 4340502 62 17418372506350875134 439807 62 18192992841547065063 474 4 16988556931812335632 5104073 3 17845945013451345787 5283173 99 18189334581012774141 542803 24 11167943558680834449 58260988 393 16272218465674366195 59755656 215 18342185436368847254 6913067 236 18412819179421596845 8509985 295 17530685411699502736 8988823 20 18335699485711151672 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.17 12.32 1.98 1.71 7.92 0.03 0.2 2.21 2.11 -0.27 -0.41 -1.86 0.08 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1152.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 11 7 15 8 10 12 13 5 14 6 3 4 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 14 1 -0.68 13 0.14 2 -0.68 23 0.28 24 -0.28 25 0.42 26 -0.14 27 0.71 3 -0.43 4 -0.57 5 0.28 57 0.4 60 0.15 61 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 5 3 24 25 26 27 rings 5 5 8 13 15 17 rings 6 5 6 7 8 11 12 rings 6 6 7 9 10 14 16 rings 6 9 10 18 20 22 23 rings 27 8 6 2 0 0 0 0 1 1