24729233 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 8 8 7 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 3 4 4 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 7 14 8 15 12 27 28 6 7 9 8 10 11 12 16 17 10 9 18 19 13 20 21 22 23 24 25 26 29 30 31 32 33 34 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.6475 -2.3126 4.459 1.0016 -1.667 2.4243 0.6751 -1.3404 -0.0062 -0.6592 -3.0897 3.0776 -3.5449 1.2246 -1.8897 2.9991 2.4754 0.3079 -0.9729 -3.751 -3.226 2.5163 3.0578 -2.9377 -4.5887 -3.4673 5.0016 4.8784 2.1261 0.6042 0.7391 -1.27 -1.4035 -2.7914 -2.0272 1.809 1.3984 0.2804 -0.4986 0.7157 -1.073 0.8548 1.2442 -1.4624 -0.9335 0.949 -1.0388 -3.3859 3.1677 -0.0237 1.6373 2.2803 -2.4982 -0.2469 -1.9061 1.7042 0.026 -1.7624 -1.3648 -0.0732 0.6912 1.4866 -4.0063 -3.6767 -3.5923 3.4587 3.3742 3.7881 -0.3109 -0.1965 0.7364 -0.3714 -0.1374 -0.4963 -0.2843 -0.2246 -0.3416 -0.1673 -0.0109 0.8725 1.4401 -0.2166 -0.2911 -1.0691 -1.0922 -0.4098 -0.0926 -0.5536 -0.501 1.4347 1.4639 1.9944 1.4864 1.9509 0.2422 1.6609 -0.2547 -1.0711 0.7433 0.5639 -1.2506 -0.2536 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179569100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.6029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18267300941420583516 11132069 177 18271529822086175551 11680986 33 18194120711608513015 13140716 1 17977671131985343451 13380535 21 18193570977322404005 14178342 30 18261959548282198848 14614273 12 18334566932720528989 14648413 74 18123467172502616170 14790565 3 18049187706416437405 15042514 8 18121215652352779410 15219456 202 18411982420950020294 15309172 13 18339926046746173034 15490181 7 18272083890279571558 16945 1 18337678615009127975 193761 8 18265897947556451671 19784866 170 18337682987412520289 20344682 10 18338240478320005407 20510252 161 18343020029723199464 20511035 2 18123750859424258575 20645477 56 18199178680752476688 20871998 184 18408880767336152341 21501502 16 18265616481153870823 21524375 3 18130784628960685590 22344851 341 18190177888702354347 2334 1 18337677412402454303 23366157 5 17969789579614559318 23402539 116 18127116687813047223 23419403 2 16173044625730497535 23558518 356 18187931604032683313 2748010 2 18337395911661214823 305870 269 18339353081324532750 3250762 1 18193841440097776659 43471831 8 18408036312758058634 568465 68 18051716604434023587 589210 1 18266179426812285735 7364860 26 18198338451477644694 81228 2 17479150412674142466 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 291.97 5.52 3.24 0.89 2.28 0.5 -0.25 -1.47 -2.23 -0.17 0.4 -0.12 0.02 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 591.096 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 47 50 35 48 8 6 51 33 18 14 10 45 49 42 46 37 24 29 43 44 39 34 28 36 12 25 31 20 38 23 13 26 7 9 27 41 40 2 32 22 21 11 19 30 5 17 15 16 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 -0.15 11 0.14 12 0.27 14 0.28 15 0.28 18 0.15 19 0.15 2 -0.36 27 0.36 28 0.36 3 -0.99 4 -0.14 5 -0.14 6 0.14 7 0.08 8 0.08 9 -0.15 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 6 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 6 4 5 7 8 9 10 rings 15 0 0 0 0 0 0 0 1 1