3672772 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 8 8 8 8 8 8 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 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 7 8 5 7 6 8 31 32 9 11 10 12 13 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 7 1 3 9 11 3 1 8 2 4 10 12 3 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 0.6468 -0.4355 1.8929 -1.888 1.71 -3.1286 1.8672 -1.6595 3.0292 -2.7849 2.0602 -1.5411 3.1928 -2.9616 3.9705 2.8717 -3.742 -2.5635 1.9081 1.3445 3.057 -0.8383 -2.5009 -1.185 2.2724 3.986 3.4733 -3.7633 -3.2289 -2.0476 0.7516 -3.6637 0.4067 -0.311 -1.6544 0.3309 -1.6857 1.0424 -0.2695 0.3704 0.4576 -0.3668 -0.2459 1.8162 1.9239 -1.8146 -0.076 0.4294 0.1507 -0.3692 0.7553 -0.9113 -0.606 2.3924 2.3409 1.8497 2.4885 2.379 2.0366 -2.2885 -1.8766 -2.395 -1.849 0.2492 -0.099 0.5712 -0.1522 -1.1885 -1.5964 -1.4555 0.2411 0.2276 -0.4701 0.9842 1.7611 0.729 -0.0901 0.5374 -0.288 -1.5556 0.8505 2.059 2.1765 2.258 2.0382 0.117 0.6741 1.7644 -0.2673 -0.6924 0.9611 1.1132 -0.5217 0.6964 -1.5705 -1.6277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00380AC400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.7537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18060145366035761410 12897270 3 18342178881757850264 12932764 1 17531253811591915497 14252887 29 18119555325248866619 15310529 11 17988655063983641689 15775835 57 17240763943303180968 16945 1 17917984005632135648 18522851 12 16272219586555289487 19973954 147 18340776927054504856 20082192 1 18263361404195762304 20449540 30 18261960751200251781 21160774 45 18055911241204564751 21524375 3 17899988415465385948 23557571 272 18040159530218824957 25610 137 18268157620018985689 3248919 1 18341888546063011641 369184 2 17458341918752595881 74978 22 18116712915475174218 8030462 33 17846493699422497304 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 252.9 5.74 1.86 1.36 0.16 0 -0.08 -0.51 -0.28 -0.01 -0.19 0.04 0.15 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 467.969 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 80 93 82 69 28 85 88 87 97 65 75 20 10 34 105 8 71 83 78 68 79 12 30 74 102 2 101 16 66 89 4 70 29 38 3 72 95 48 42 84 50 53 9 99 96 49 92 7 59 47 11 91 103 62 81 35 46 33 27 14 36 57 21 94 100 51 25 41 86 22 54 64 56 13 106 5 19 98 26 39 61 90 63 32 31 73 104 24 15 60 44 58 18 77 55 6 37 23 76 52 40 45 67 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.28 2 -0.28 3 -0.28 31 0.4 32 0.4 4 -0.28 5 -0.4 6 -0.4 7 0.56 8 0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 13 hydrophobe 1 14 hydrophobe 14 2 0 2 0 0 0 0 1 1