2762612 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 70 8 8 8 8 8 7 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 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 4 -1 6 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 31 32 33 33 34 34 35 35 36 36 37 37 38 14 15 39 70 39 40 40 8 18 20 9 19 21 10 12 11 13 14 16 15 17 26 31 27 32 22 23 24 41 42 25 43 44 24 45 46 25 47 48 28 49 50 29 51 52 30 31 30 32 53 54 55 56 28 57 58 29 59 60 61 62 63 64 33 65 66 34 35 37 39 36 67 38 40 38 68 69 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 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 1 2 1 1 1 2 1 1 1 2 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 70 0.2689 -0.9793 0.36 -0.4844 -0.7171 -4.5045 5.078 -3.4665 3.8226 -2.065 2.6342 -3.6225 3.7055 -1.007 1.376 -1.9091 2.7044 -4.3874 5.1648 -5.9136 6.265 -1.1692 1.2617 -3.106 4.0705 -5.0112 4.9322 -5.9673 6.1687 -0.0819 -2.5356 2.441 -0.2539 -0.34 -0.3276 -0.4898 -0.5021 -0.5771 -0.2671 -0.568 -1.0024 -1.8154 1.9464 2.4924 -5.253 -4.4246 6.1397 5.0829 -6.5264 -6.2619 6.3741 7.1624 -3.0043 -3.1386 4.1446 4.1926 -5.0379 -5.337 5.0774 4.7882 -5.7061 -6.9887 7.0663 6.1087 -2.6922 2.4025 -0.2574 -0.5593 -0.7003 -0.9254 2.1713 -2.5086 -0.8872 -4.491 -6.3507 2.6961 1.85 1.9137 1.2421 2.4579 2.0062 0.4289 -0.1544 1.6255 1.3678 3.9504 3.5116 4.1859 3.255 2.178 1.0177 0.1726 -0.0127 4.552 4.0558 -0.1391 -1.0332 0.8694 -0.2335 -0.6428 -0.3526 -0.7647 -2.1132 -2.7113 -2.877 -4.2593 -4.0936 -4.8675 -1.9387 -5.0767 4.2073 4.3955 3.9955 3.766 4.5436 4.603 3.6648 3.347 2.9327 2.0643 0.7482 1.578 5.6424 4.1923 5.1146 3.9894 -1.0658 -0.3846 -1.4887 -1.8417 1.037 0.4726 -0.8498 0.0508 -1.4225 -1.8476 -2.3894 -4.6009 -5.942 -1.9837 0.198 -3.6931 -2.8307 3.2317 1.9725 0.2254 0.2317 0.1727 0.1467 0.2224 0.1778 0.0571 -0.0104 0.1538 0.1207 0.365 0.3264 0.3608 0.6144 0.1562 0.4058 0.0182 -0.0038 1.0847 -0.0725 0.0051 -0.0651 -0.6119 -0.455 -0.0606 -0.0248 -0.0711 -0.1985 -1.4498 0.9605 0.8663 -1.5438 -0.3858 -2.6847 2.0878 0.9246 -0.6335 -0.3003 1.372 0.9284 -0.6512 0.3256 1.7046 -0.3482 1.1883 1.4637 0.1185 1.1272 2.1217 0.199 -1.1615 -0.5802 1.0234 0.9221 -0.7915 -1.6653 -0.5947 -0.3338 -1.5138 -0.1183 -0.1704 1.9302 -2.5034 -0.4907 -4.5201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A277400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.8363 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18195245749340635888 10074138 170 18123166146961472992 11115154 58 17408775050168433919 11135926 11 18339635634834693245 11297010 23 17981030926183517661 11421498 54 16987722281964103457 11991303 11 18188211021308694014 12788726 201 18050830406488706275 13140716 1 17762900265741682896 14150023 79 18265332803249496221 14790565 3 18412546483321648464 15200665 1 18341049739177333146 15219462 58 17828225220181964249 15361156 5 18269843189373451452 15484559 13 18197784293432717244 15775530 1 17770819910842209734 15815584 197 18050591554645602042 15968369 153 17912357929693266040 18681886 176 18272363136400896928 19301679 30 17760088814994776138 19311894 1 18057586854466376311 19315092 285 15003613778214399010 20028762 73 18200589194381196220 20101258 96 17547856716349572929 21033648 29 17702363105911374864 21133410 230 17759854403826836538 21133665 82 18269560443260838622 21796203 349 16682355828130753403 22311459 1 17979356361210445072 23559900 14 17265534643861521959 3383291 50 18409163325008476226 350125 39 18412826863134777496 376196 1 18272654502158996086 4058900 60 18263092019456914120 4408954 64 16521350410111557171 469060 322 15720500135253078594 5309563 4 17113256101561733802 70251023 43 16831764631580699006 9981440 41 18335145267584317569 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.87 11.13 8.21 1.82 4.6 8.22 0.8 -14.34 -0.51 -3.06 -4.07 -0.53 3.62 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1777.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.16 10 -0.12 11 -0.14 12 -0.12 13 -0.14 14 0.08 15 0.08 16 0.14 17 0.14 18 0.35 19 0.37 2 -0.65 20 0.35 21 0.37 23 0.03 26 0.14 27 0.14 3 -0.57 30 -0.06 31 -0.15 32 -0.15 33 0.03 34 0.09 35 -0.15 36 -0.18 37 -0.15 38 -0.15 39 0.63 4 -0.9 40 0.98 5 -0.9 6 -0.09 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.5 8 0.37 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 3 2 3 39 anion 3 4 5 40 anion 6 1 14 15 22 23 30 rings 6 33 34 35 36 37 38 rings 6 6 8 10 16 18 24 rings 6 6 8 12 20 26 28 rings 6 7 9 11 17 19 25 rings 6 7 9 13 21 27 29 rings 6 8 10 12 14 22 31 rings 6 9 11 13 15 23 32 rings 40 0 0 0 0 0 0 0 1 1