11269872 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 15 8 8 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 1 1 1 1 1 2 2 3 3 4 4 4 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 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 28 28 28 29 29 29 4 5 16 23 28 24 29 6 7 30 8 9 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 14 42 43 15 44 45 15 46 47 48 49 50 51 17 18 19 20 21 52 23 24 22 53 22 54 55 25 26 27 56 27 57 58 59 60 61 62 63 64 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 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 2 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 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 -0.9208 2.5343 1.8636 -1.3776 -2.6095 -0.1207 -2.3356 -2.5036 -3.5135 -0.478 -2.6871 -3.883 -4.8903 -1.437 -4.7847 -0.0798 1.3012 -0.867 2.1743 1.885 -0.2832 1.0927 2.7617 2.4241 3.5995 3.2621 3.8496 3.4256 2.5976 -1.888 -3.1294 0.5381 0.4038 -1.9094 -3.304 -1.9179 -1.9923 -3.0546 -3.6511 -0.9358 0.4357 -3.322 -3.2712 -4.3534 -3.7759 -5.4198 -5.4882 -0.9269 -1.7231 -4.3866 -5.7832 -1.9422 2.9555 -0.8997 1.547 4.0598 3.4612 4.5014 4.138 2.8431 3.9771 3.0896 3.3532 1.8947 -0.0821 1.856 -2.9062 1.7211 -0.7672 2.6004 2.0981 -2.2004 -0.7066 4.0856 3.5846 -2.7951 -1.3053 4.459 -2.7276 -0.2128 -0.4083 -0.111 -0.522 -0.5006 -0.2035 -0.3982 0.6198 -1.7725 0.5111 -1.881 -0.7391 2.2957 -3.5917 1.8795 -0.2354 2.3655 2.4378 1.9391 1.6033 -2.2768 -2.8375 -1.2532 0.3258 4.3293 4.6852 3.8372 3.8007 -2.2549 -3.8384 -0.6757 -1.3049 4.3512 5.5126 -3.3867 -3.1006 0.0095 -0.6527 -0.1307 -0.4716 1.3963 -2.8515 -0.8236 3.0034 2.8105 1.471 -4.46 -2.9583 -3.9403 0.7674 0.1958 0.2355 0.8622 0.3831 0.8397 -0.275 -0.1536 1.6209 0.8723 -0.2395 -0.433 1.337 -0.2539 0.7957 -0.8446 -0.9738 -1.9976 0.1807 -2.2374 -3.2611 -3.3809 0.7252 0.7458 1.8351 1.8557 2.4004 -0.8261 -0.7761 1.8201 -0.4096 1.6819 -0.1038 -1.2628 -0.2076 -1.0734 0.5817 2.4558 1.9622 1.8389 0.7903 -1.0967 0.664 -1.2639 -0.7513 0.6112 2.2554 -1.2191 -0.16 1.5771 0.5412 -2.003 -2.3545 -4.1523 -4.3646 2.2658 2.3021 3.265 -0.3924 -1.5951 -1.2897 -0.3283 -1.2526 -1.5378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ABF6F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18189330350143193384 10871710 139 17697838744501804784 11421498 54 17754216168380948655 11578080 2 17823119263854557397 11582403 64 17050451507408555349 12160290 23 18047216084767910321 12422481 6 17775283889084459569 12553582 1 18338523048777491171 12633046 712 18048872992946130150 12788726 201 18188225216576592299 13009979 54 17894924992156386739 13583140 156 17986940869801335274 13692114 37 17977107860827974593 13965767 371 17131829884805973546 14178342 30 18191572078458568554 14223421 5 18340485577990087802 14787075 74 17974296722125550132 15219462 58 18268980991246409766 15439362 3 17329439848843588353 15664445 248 18124620788070816349 17818456 19 18117006472949450715 17974551 9 17766254506387295786 19315092 285 17387107927606277032 21033648 29 17469877792951633840 21421861 104 18334588953017491875 21756936 100 17698992209719230360 23419403 2 17609455609760417373 23559900 14 18269001894467000279 25222932 49 17906180899075713323 3493558 16 17822831161379578925 35225 105 18121517755898838941 376196 1 13699258139304887751 3797600 57 18341336707601785780 469060 322 17698966829887266919 484985 159 17030749371767727194 57527293 21 17988639726787660299 57527306 92 17841725302578002716 6442390 28 15266500793127795038 9841814 1 18122363512648569627 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.92 7.41 4.87 2.58 3.77 4.07 2.02 -5.11 -4.36 2.63 -0.53 -1.66 -0.74 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1228.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 5 6 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.35 16 0.01 18 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 4 0.17 5 0.17 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 6 16 17 18 20 21 22 rings 6 19 23 24 25 26 27 rings 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings 29 0 0 0 0 0 0 0 1 1