107982 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 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 20 20 22 22 22 14 19 22 21 48 14 15 42 6 7 23 24 8 25 26 9 27 28 11 12 29 10 30 31 13 32 33 36 37 38 39 40 41 14 34 35 16 43 44 17 18 19 45 20 46 21 21 47 49 50 51 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 2 1 1 1 2 1 2 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 0.6962 4.6696 6.1061 1.5794 -5.6566 -6.7617 -4.3418 -8.0893 -3.2278 -1.8828 -7.8721 -9.193 -0.7535 0.5652 2.929 3.772 3.8342 4.4928 4.6171 5.276 5.338 3.9032 -5.4714 -5.9696 -6.939 -6.4196 -4.0426 -4.4854 -8.4286 -3.5253 -3.1029 -1.6079 -1.9947 -1.0112 -0.6118 -8.8297 -7.2647 -7.3882 -9.3725 -10.1338 -8.9214 1.3804 2.9081 3.3543 3.2578 4.4511 5.8321 6.5304 4.2542 2.8301 4.0609 -0.8291 2.356 2.0292 -2.1487 -0.2419 0.6058 -0.1116 0.5699 -0.9283 -0.8153 1.1007 1.3746 -1.5714 -1.457 -2.1994 -1.0744 0.1347 -1.2383 1.18 -0.1931 1.016 2.4418 0.0764 -1.2922 0.248 1.645 0.9426 -0.4521 -0.4713 -1.9834 -0.5943 0.2438 -1.1885 -2.6339 -1.1784 1.2052 0.4182 2.0832 0.9956 1.3044 2.4328 -2.6266 -2.1821 -3.1664 0.2042 -2.1748 -0.3342 1.7354 1.7302 2.3457 3.4442 -1.6725 -0.8504 1.5069 0.0214 0.2605 -0.3774 -0.5141 0.402 0.1447 -0.5777 1.8213 -0.2859 0.12 -0.6252 -0.4895 0.0376 -0.6551 1.2206 -0.165 1.7105 1.0178 -2.0502 1.2911 0.2931 -1.3996 -0.4661 -0.5589 -1.5465 0.4717 0.1854 1.1823 -0.6628 -1.6037 0.2019 1.1336 2.3438 2.4227 1.8133 -1.2974 0.2699 -0.3643 0.8956 -1.5858 -0.1973 -1.571 1.7704 2.6335 2.3312 -2.8054 -1.8521 -2.4619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A5CE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.8259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17748831817496361447 10554248 39 17058925542898644439 11408170 132 12607136058960129611 125118 31 18410295766625490897 13383661 66 13987429936735870488 13533116 47 17458621155851457402 13668630 136 10737278035267009195 13782708 43 11746943105493632883 14216079 64 7853572418553434995 14251757 52 17704070690381358441 14251764 18 18060136536590251125 14251764 75 17826239781123636196 14347332 77 9439134130529107015 15183329 4 16988564602666040001 15348495 7 17313388967267258051 15352257 5 9295282842713742049 15475509 35 14851872656797487304 155225 6 18044666531577209428 1754908 1 17313679192047328113 17810953 82 18337107969007224556 1818759 1 11023811900650779605 20157964 124 18341612585898636119 20567600 234 18333452049641852391 20721686 146 17915454112327018576 21792934 111 17167860834605665517 2215653 11 11024104361103754719 22224240 67 18187082833297878523 23081809 10 17560793291939008463 312425 54 16515968163565095963 328310 630 18272937107804167641 33532 11 10953746595305507065 3472631 163 17345747633491303924 397830 11 17896053164765625939 4340502 62 17603585205838243211 445580 126 18271799121131438794 465052 167 11602817982609879994 5104073 3 17314501527480315731 59682541 52 12175626161496058493 60111433 81 17773303754796721136 6438161 24 9943808863253978597 960060 61 11959737096659240478 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 430.16 25.37 2.36 1.52 58.87 0.63 -0.21 15.68 -8.55 -3.87 0.6 -1.44 0.66 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 850.771 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 257.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 2 28 55 26 42 16 40 19 62 35 22 52 12 63 57 5 41 29 24 11 17 6 64 47 50 27 36 32 14 18 9 45 61 60 21 49 44 58 25 46 51 7 56 59 38 34 43 15 33 8 13 54 37 31 53 48 39 4 3 10 20 30 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 13 0.06 14 0.57 15 0.44 16 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.28 3 -0.53 4 -0.73 42 0.37 45 0.15 46 0.15 47 0.15 48 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 8 11 12 hydrophobe 6 16 17 18 19 20 21 rings 22 0 0 0 0 0 0 0 1 6