440308 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 8 8 8 8 8 8 8 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37 37 38 38 39 40 43 44 22 23 21 25 19 53 20 54 23 26 24 28 25 26 28 35 61 36 62 39 63 40 64 41 65 42 66 43 67 44 68 45 69 20 21 46 22 47 23 48 24 49 50 51 52 27 29 31 32 30 33 34 37 38 36 55 35 56 40 57 39 58 41 41 44 59 43 60 42 42 45 45 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 19 3 20 21 46 1 1 20 4 19 22 47 1 1 21 2 23 19 48 2 1 22 1 20 24 49 1 1 23 1 5 21 50 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 65 66 67 68 69 -0.8509 2.7434 2.245 -0.3659 0.62 -3.463 3.9771 -1.3175 -5.2106 8.6338 5.8267 -1.635 3.0153 8.3256 1.0199 -9.0479 -5.3568 -8 1.3042 -0.1011 1.5453 -1.1515 0.3923 -2.55 3.8876 -0.3168 5.0559 -4.7704 0.0353 -5.6213 4.8969 6.3131 1.3736 -0.9722 7.4114 5.9951 -5.0896 -6.9517 -0.6415 1.7044 7.2523 0.6969 -7.7504 -5.8882 -7.2185 1.4782 -0.1566 1.6293 -1.1746 0.3721 -2.5781 -2.8395 2.1329 -0.3315 3.9253 6.4386 2.1698 -2.0163 -4.0581 -7.3672 8.553 4.8924 -2.495 3.57 8.0261 1.9892 -9.2402 -4.4264 -7.4643 -1.4065 -1.4381 -4.0194 -5.0365 0.3877 -2.1738 -1.8366 0.976 -3.1003 -1.8087 1.0981 5.8053 4.6706 0.0194 6.541 -1.0142 2.0297 1.4277 -3.3009 -3.6867 -1.7995 -2.7714 -0.9868 -3.0611 -1.5025 1.2608 -1.1027 -2.298 2.6509 -1.3162 -0.1809 -1.6471 3.018 3.5906 -1.2698 0.1965 -0.0877 -1.6232 4.8972 4.3246 -0.3479 5.2642 -0.7019 0.8336 0.5265 -3.6163 -3.633 -1.542 -2.8936 -1.0896 -2.8925 -4.0959 -3.7388 -5.0922 0.2617 -2.368 2.2993 3.3055 0.1693 -2.5817 -2.425 1.366 5.3739 3.8943 0.6627 6.6098 -1.9028 2.0676 2.2174 0.6942 0.0388 1.3688 0.6583 0.4463 0.3144 1.941 -0.6487 1.4922 -0.2993 -2.8696 1.1626 1.0104 -2.3568 1.4471 -1.2705 -1.4836 -2.051 0.5693 1.0314 0.7254 0.3979 0.1365 0.9338 0.7698 -0.0093 -0.0546 0.6834 0.3757 -0.0354 -1.0895 0.2073 0.5171 0.5937 -0.5656 -1.8622 -0.4277 -0.3205 0.9528 0.8762 -1.6002 1.094 -0.998 -1.1052 -1.3904 -0.4662 2.1255 1.7908 -0.6936 -0.9574 2.0173 0.7189 2.2931 -0.312 -1.2961 1.0119 0.3378 0.4863 -0.2003 -0.0185 0.4489 -2.9039 1.0194 0.8219 -3.0226 1.497 -0.9249 -1.2026 -2.241 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B7F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.8044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.63 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18339092488484220046 10290309 65 17761774366573000465 10483366 6 18408887330088248739 10864689 126 18409726261734149023 11049842 53 16889496680288796828 11828042 200 18408889533860217341 11828042 226 18337392751446161787 12788726 201 18408891711556498506 14068700 675 18060702788535000657 14394314 77 18268431227370380585 15198563 99 18341624663779163540 15351339 4 18261669268785958299 15439362 3 18051407667230829969 16991971 28 18272931617928901413 19246450 95 17619319427442782792 21779490 71 17058062623528710824 21779490 94 17985258831880055123 23576562 1 18197774612709054463 3525247 154 18335976476868748829 3534868 343 18263363586493608546 508180 173 18335427918886104170 5171179 24 18122907791767452595 5776283 40 18261109703767711427 6086070 43 18339643451084061739 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.43 21.99 7.86 1.71 6.65 13.04 0.84 -11.62 17.32 -0.58 -5.97 -1.21 0.43 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1793.222 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 437.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 15 10 48 53 52 12 36 32 34 56 21 42 38 17 37 29 19 26 45 51 54 33 50 22 25 57 28 24 7 46 2 35 49 55 9 40 27 6 44 43 16 18 39 14 31 8 23 41 20 3 11 47 5 30 13 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 62 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.53 18 -0.53 19 0.28 2 -0.43 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.63 26 0.63 27 0.09 28 0.63 29 0.09 3 -0.68 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.08 37 -0.15 38 -0.15 39 0.08 4 -0.68 40 0.08 41 0.08 42 0.08 43 0.08 44 0.08 45 0.08 5 -0.43 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 60 0.15 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 69 0.45 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 19 20 21 22 23 rings 6 27 31 32 35 36 41 rings 6 29 33 34 39 40 42 rings 6 30 37 38 43 44 45 rings 45 5 5 0 0 0 0 0 1 1001