3932 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 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 29 29 30 9 9 10 15 24 26 25 27 6 7 8 9 10 11 12 31 32 13 33 34 14 16 35 18 20 19 21 17 36 22 23 17 37 38 24 39 25 40 26 41 27 42 28 43 29 44 45 46 47 48 30 49 30 50 51 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 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 -0.1077 0.0347 -4.8198 4.7621 -0.1096 -0.038 -1.4157 1.108 -0.0809 0.0323 -0.0679 -2.6099 2.3898 0.0087 0.1469 -0.0498 -0.0206 -3.2234 2.9053 -3.0856 3.0436 0.859 -0.4543 -4.3197 4.0885 -4.1882 4.2207 0.9688 -0.3445 0.3671 -1.5177 -1.4174 1.0419 1.1392 -0.1169 -0.0443 -0.0782 -0.0396 -2.8915 2.43 -2.6442 2.6815 1.4334 -1.0467 -4.8442 4.5423 -4.6086 4.7798 1.5425 -0.8189 0.4558 -0.5283 -0.711 -0.1495 0.282 1.467 1.5109 2.0607 2.1329 -0.0484 0.2139 2.6239 1.2859 1.4843 0.0125 -2.1183 2.4255 1.1284 1.6421 0.4214 0.2222 1.9546 -2.6584 -2.9774 0.8962 -0.1425 -0.46 1.3222 -4.0409 -4.36 -4.8919 3.1154 2.0598 2.0787 3.2051 3.6279 -0.9633 3.2798 0.9876 2.4826 0.0425 -0.0679 2.7995 -2.0482 -2.6051 1.1317 -0.975 -1.2987 1.6506 -4.4556 -5.023 -5.9683 2.2954 -0.0736 0.0329 0.2623 0.8819 -0.6219 1.411 1.5246 1.1697 -1.1416 -1.4518 0.9282 1.0822 -2.515 -0.2241 -2.8311 -3.3583 -0.2607 1.804 1.6758 -0.0438 -1.3004 0.7021 -0.6628 1.3548 1.1871 -0.4103 -1.4487 0.5537 -0.5215 1.1221 2.51 2.62 1.2877 -1.0438 -2.9795 -3.5016 -4.4358 -0.8581 2.7012 2.622 -0.6172 -1.9889 1.532 -1.583 1.8823 1.7322 -1.2803 -2.2724 1.2714 -0.6349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000F5C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.3026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.682 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17758686541983653404 12156800 1 17905355122829796982 12293681 25 17198866082169871191 133893 2 17479703071743062710 14863182 85 18339093661089452123 15840311 113 13984945070051374693 16945 1 17346597482348537185 17818456 19 17762618790870551735 19930381 70 17980770337816791818 20028762 73 17916862568734968591 20905425 154 17343517608798293504 21330990 113 18336263449023244692 22121540 332 13986314095109145327 22956985 138 18049434847029016738 23419403 2 17687738337929041245 23559900 14 18051126991054388603 3383291 50 18201439117835532338 35225 105 18057607774787175206 404807 78 17684330188088728727 5080951 261 17903598047946383456 5845 1 15471923302301397186 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.57 6.16 4.78 2.56 1.11 8.44 -1.71 -3 2.58 -1.09 -1.36 -0.11 -1.17 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1342.588 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 0.12 11 -0.15 12 -0.14 13 -0.14 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.16 26 0.16 27 0.16 28 -0.15 29 -0.15 3 -0.62 30 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.2 50 0.15 51 0.15 6 -0.14 7 0.14 8 0.14 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 5 2 5 6 9 10 rings 6 15 22 23 28 29 30 rings 6 3 12 18 20 24 26 rings 6 4 13 19 21 25 27 rings 6 6 10 11 14 16 17 rings 30 0 0 0 0 0 0 0 1 1