52490798 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 8 8 7 7 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 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 3 4 4 4 5 5 6 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 18 20 20 21 21 22 22 22 23 23 24 24 25 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 18 28 19 29 8 9 13 6 17 22 7 17 7 10 14 31 11 32 33 12 15 12 34 35 16 17 36 37 20 21 18 38 19 39 19 23 40 24 41 25 42 43 26 44 26 45 27 46 47 48 30 49 50 51 52 53 57 58 59 54 55 56 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 3 14 10 31 2 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 4.7189 5.6102 -0.8564 -3.3786 -1.7158 -3.9183 -2.8967 0.0501 -0.3816 1.5357 1.0195 1.9917 -1.1226 -0.3252 2.4701 3.3649 -2.0372 3.834 4.281 -1.2497 0.2575 -4.196 -1.5914 -0.084 -4.5776 -1.0084 -5.4087 5.2349 6.1368 -5.7574 -0.1241 -0.391 -1.0885 0.9685 1.3902 -0.1954 -1.5907 2.1303 3.7195 -1.7145 0.9769 -3.6661 -5.0934 -2.3122 0.3688 -3.6704 -5.142 -1.2748 -4.8523 -6.3326 4.425 5.7793 5.9274 -4.8526 -6.341 -6.3514 5.6526 6.0042 7.2066 -0.1862 0.7261 0.5672 1.9011 2.4387 2.1007 2.429 -0.0714 0.3971 0.1585 0.9621 0.612 1.9699 -1.5432 -0.1045 0.8019 2.1093 0.0805 0.5328 -1.9057 -2.5217 1.524 -3.2469 -3.8628 0.043 -4.2254 -0.356 -1.514 2.0194 -1.8355 0.39 -0.6693 0.8532 2.0555 0.5816 2.5215 2.4844 -0.4573 1.1667 -1.1537 -2.2722 1.7571 2.1535 -3.529 -4.6248 -0.5719 -0.1682 -5.2695 -0.1339 0.2332 -2.2316 -1.7656 -1.5674 -2.4518 -2.0871 -2.0988 2.7795 2.2595 2.0125 1.6584 -0.8091 -0.8598 0.5948 1.879 1.8053 2.5867 0.1264 -2.2381 -0.1348 -2.4805 -1.3855 -0.5386 0.3178 0.8812 -1.596 0.6491 0.6578 -0.5803 1.2974 -0.4873 -0.5288 1.4719 -0.313 -0.4791 0.6667 -1.6984 1.7298 -0.5175 -1.6755 1.1085 -2.4928 -2.9429 -2.5558 -3.4399 -0.3358 -1.3871 1.8526 -2.5576 1.9294 -1.2616 -1.4562 -0.5036 2.2337 -0.9406 -0.4372 0.4378 0.802 -2.6166 -1.7276 1.895 0.8142 2.5743 -1.6791 -0.7841 -2.5562 -1.1388 0.5422 -0.7432 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0320F22E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.3641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11582403 64 17273965844846526498 121448 382 18411991247656595805 12422481 6 17896315822931404418 12788726 201 18271804678523876175 14787075 74 18272362118445726437 15131766 46 13552626036269870470 17138139 8 18268129024723074983 17349148 13 18333456426060533229 20511986 3 17604983892123840220 20775438 99 16471461286231742063 22149856 69 17688357480180041113 3633792 109 18188196624583566493 392239 28 18131346428015671041 4409770 3 18191596443882138363 469060 322 18409448064371873493 484989 97 17827354694905217399 6287921 2 17980198587164151011 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.74 11.32 3.94 2.2 5.15 4.27 -0.22 -3.66 1.31 -2.77 -1.44 -1.04 -0.94 -2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1233.071 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 49 51 23 41 42 45 65 53 33 15 52 58 40 2 67 64 55 43 54 66 35 22 27 37 69 29 59 6 68 26 48 50 63 60 24 62 25 72 38 32 8 47 16 30 17 11 19 18 28 14 36 57 7 70 61 12 20 3 34 39 9 44 31 21 46 56 13 4 71 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 -0.14 11 0.14 12 -0.14 13 0.45 14 -0.14 15 -0.15 16 -0.15 17 0.01 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.26 23 -0.15 24 -0.15 26 -0.15 28 0.28 29 0.28 3 -0.81 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 44 0.15 45 0.15 48 0.15 5 -0.34 6 -0.42 8 0.56 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 30 hydrophobe 3 4 5 17 cation 5 4 5 6 7 17 rings 6 10 12 15 16 18 19 rings 6 14 20 21 23 24 26 rings 6 3 8 9 10 11 12 rings 30 1 1 0 0 0 0 0 1 1