10471670 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 8 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 10 3 4 8 7 26 27 5 11 6 12 8 10 9 28 29 30 17 31 32 13 15 33 16 34 14 19 18 20 16 35 36 37 38 39 21 23 22 40 24 41 22 42 43 25 44 25 45 46 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 -0.8973 2.106 2.7593 2.7384 1.749 0.5533 2.8803 0.7546 3.5622 -0.8071 4.0969 2.1315 -2.0085 -2.7441 4.4527 3.4868 3.6505 -3.8991 -2.4059 -2.3589 -4.2844 -3.5415 -4.6348 -3.1019 -4.2378 3.7414 2.1694 3.45 1.8833 0.0899 4.5714 3.0046 4.8565 1.4016 5.4995 3.788 4.1427 2.6541 4.2284 -1.8379 -1.48 -5.1686 -3.8504 -5.5259 -2.7936 -4.8158 2.7393 -0.4266 -1.6314 0.664 1.5996 1.0101 -2.6811 -0.2132 -3.9477 1.6085 0.8914 2.8228 0.9059 0.0643 2.1119 3.0642 -5.0123 -0.5841 1.1054 -0.1479 -0.3721 0.4674 -1.4258 -0.9874 -1.625 -1.3609 -2.0223 -2.2726 -2.9291 -0.9655 -3.7087 -4.3502 0.1557 3.5833 2.3198 4.0059 -5.9088 -5.2977 -4.6529 1.757 0.3314 -0.8605 0.6229 -1.9345 -1.1429 -2.2784 -0.3707 0.7145 1.1788 0.1612 -0.1483 0.2427 0.0752 0.7651 0.5902 0.1229 -0.0863 -0.7336 0.5645 -0.2859 -0.6675 -0.9869 -0.4915 0.2125 1.887 -1.6196 1.5464 2.3771 -0.6376 -2.4501 -1.9601 1.5811 2.0168 -0.7688 -0.3105 1.1689 0.9451 1.4439 0.1547 -0.9933 -0.8739 -1.4385 -0.1017 -0.8435 -1.349 2.5466 -2.0438 1.9507 3.4067 -0.2759 -3.4799 -2.6072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009FC8F600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.01 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.642 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18129922534678179527 11069576 57 18270096007442659862 11135926 11 18335139847182381150 11488393 25 18186798059479959138 11991303 11 17390522036555902412 12107183 9 17908438956688014873 12236239 1 18129391552176429921 12788726 201 17775293802560250779 13009979 54 17987796298390207010 13383661 66 17474972289653032022 13911987 19 17825676822005280260 14114206 34 17099751439997919314 14844126 61 17037531077915489586 15842332 3 18202570561726606497 17138139 8 17624958813964986135 17349148 13 18335127731106305712 1813 80 18125451804319122862 19319366 153 18054777649037551966 200 152 18335980982046771201 20028762 73 18341610473581549438 20101258 96 17903929850975678818 20511986 3 18201435913362265729 20645477 70 18113610222679557136 20693207 138 17313116210942543011 21054139 6 18198619024605947974 235170 7 17458615757187796767 23557571 272 15864346991252576781 23566358 27 18337967700747112194 23598288 3 18131073675854313641 4280585 95 17902212431146351930 5265222 85 15625391297757422476 602551 16 16486701379968064189 6669772 16 18337967800375191054 70251023 43 18263072241544265283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.64 9.98 4.44 1.84 2.38 5.28 -0.09 3.81 -1 -8.89 -0.91 2.79 0.22 -2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.194 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 56 38 20 6 44 17 33 47 7 48 41 25 15 30 54 46 43 26 39 23 32 12 50 8 22 55 21 28 24 37 27 18 42 19 52 29 16 40 35 53 10 49 5 14 51 45 13 31 9 34 11 36 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 0.09 15 -0.15 16 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 0.26 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 6 -0.09 8 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 17 hydrophobe 1 2 cation 5 2 4 5 6 8 rings 6 13 14 18 19 21 22 rings 6 14 18 20 23 24 25 rings 6 4 5 11 12 15 16 rings 25 0 0 0 0 0 0 0 1 1