24871412 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 62 63 64 65 66 67 68 69 8 8 8 8 8 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 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 20 21 21 23 24 24 24 25 25 26 26 27 27 27 28 28 29 30 30 31 32 33 33 34 35 35 36 36 37 37 38 8 22 12 13 12 16 22 31 32 30 31 32 9 10 11 13 39 40 14 41 42 15 43 44 19 20 17 18 45 46 18 47 48 17 21 49 22 50 51 23 52 53 24 54 55 23 25 26 27 56 57 28 58 29 61 30 59 60 29 62 65 63 64 33 34 34 35 36 37 66 38 67 38 68 69 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 12 2 19 3 20 2 1 16 3 17 21 49 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 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 62 63 64 65 66 67 68 69 3.2839 1.4567 -0.0569 1.99 -5.371 -3.668 -4.3292 3.9287 2.8472 5.0156 4.6065 0.5851 1.9802 5.9431 5.5209 0.9242 1.7775 6.5705 1.3466 -0.528 1.7574 2.3508 2.0064 -1.5695 2.3437 2.8278 -2.6957 3.1624 3.4048 -3.7218 -5.0799 -4.2356 -5.4919 -4.9814 -6.2493 -5.2014 -6.4847 -5.966 3.2938 2.2017 5.6152 4.5715 5.1916 3.8489 5.3905 6.736 6.0201 4.9277 0.3589 7.1604 7.2673 2.0999 0.6459 -1.0496 -0.1133 -1.0972 -2.0015 2.1715 -3.1697 -2.277 3.0179 3.6145 -3.2611 -4.5177 4.0419 -6.6485 -4.8031 -7.0762 -6.1648 1.551 0.3709 -1.0075 0.124 -0.7527 2.8049 1.1836 1.8789 1.9688 0.8159 3.248 -0.7797 0.7544 1.1965 3.6435 -1.1617 0.0726 2.5708 -2.0507 -0.4764 -2.3943 0.5661 -2.7813 0.4626 -3.1072 -3.8866 0.7385 -4.2044 -4.5929 1.7065 0.0198 1.7818 -0.1434 0.9221 -1.134 1.0531 -1.0223 0.0607 2.0855 2.8405 0.6717 -0.1655 3.2248 4.0259 1.1845 0.4453 4.5902 3.819 -1.276 2.847 2.5234 -1.796 -2.7708 -1.4029 -0.0484 1.4086 0.0204 -2.8083 -0.2046 1.1767 -4.2048 -4.7545 2.6778 1.8594 -5.4484 -1.9662 1.8854 -1.7798 0.1227 1.9428 -1.5859 -0.2873 3.1244 -2.0334 0.3977 -1.1836 0.6786 -0.4092 0.3964 0.8854 -1.5509 -0.3689 -0.7556 -0.2709 0.751 0.7681 -0.5444 -1.9882 -2.5562 0.4868 2.0392 -0.8418 -1.9574 1.5401 -1.0966 -2.9535 1.2748 -0.0413 -2.3769 -1.1392 0.0627 0.2545 0.9813 0.8451 2.337 2.2183 2.9571 -1.402 -0.2417 1.3058 0.1938 1.8151 1.0445 -1.7019 -0.8482 -0.0346 -1.1758 1.682 -1.4256 0.3017 -2.7433 -2.4301 -2.8288 -3.4771 -1.6657 -1.0537 2.5706 -3.2477 -3.8678 -2.1184 2.095 -2.167 -3.1146 -0.2458 0.2775 2.9051 2.7261 4.0239 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B81F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.3537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.439 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17968104066364091123 10369192 42 18262241143955857148 10670039 82 15841551890663751141 10794284 68 16228605384092978270 11049842 53 16271922666955311086 11445158 3 18198044890637284254 11488393 25 18263355902880758522 11578080 2 18336840744125788874 11607047 403 17968386735694786730 1200032 147 16844474694551442867 12758862 65 17242191243136737041 13636023 51 18189886518390311589 13782708 43 17531527547412690170 14950920 106 18199759059730385259 15183329 4 15913330216774026724 15328829 1 17489311828729117218 15444296 121 17479464438828064672 16114785 44 17764867292596993194 16992727 255 15913065234561351656 17809404 112 16733250284608650871 17913733 40 18409445916465543554 19311894 1 15554160480348944405 21223535 225 10015324403220238195 21365058 27 18339083808392180102 21458453 9 15792293838000544724 21927370 108 17837495142587130462 22121540 332 18187093857824877462 2260408 40 18187942650889444557 23559900 14 17532373059137827151 24941158 1 18335424517277384290 38570 142 17560807670597757549 42626532 9 17753054890807435525 437795 51 18336274461942332502 469060 322 18266442382575935733 4756261 7 16301212771903830508 552612 73 18334018310978687642 563151 40 18268713990520606590 6371380 46 17466216436817146021 6703917 75 18194975260346540580 6823239 73 17386293060641315583 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 741.83 16.12 4.62 2.9 16.1 4.2 0.01 -8.9 5.74 -9.62 0.37 3.55 -0.03 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1654.921 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 390.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 30 15 61 7 24 35 64 46 27 63 59 21 17 6 67 55 65 58 20 18 19 37 57 22 43 32 14 13 36 52 45 9 62 10 5 48 8 56 12 29 39 2 47 34 26 53 41 3 11 40 23 68 25 44 4 38 60 33 66 42 16 49 54 51 31 28 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.43 12 0.56 13 -0.06 16 0.56 17 -0.12 19 0.14 2 -0.36 21 -0.14 22 0.71 23 -0.14 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.3 31 0.54 32 0.54 33 0.09 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.57 58 0.15 6 -0.57 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.42 8 0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 31 32 33 34 rings 6 1 8 9 13 17 22 rings 6 2 3 12 13 16 17 rings 6 21 23 25 26 28 29 rings 6 3 12 16 19 21 23 rings 6 33 34 35 36 37 38 rings 6 8 10 11 14 15 18 rings 38 2 1 1 0 0 0 0 1 1