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2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 11 12 15 44 1 1 11 1 10 14 45 1 1 13 7 25 24 48 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 0.2976 3.8115 3.8528 -2.0553 -3.2271 -6.686 3.1689 0.6166 -0.9712 2.4265 1.0984 2.2005 4.4925 0.2379 3.3366 1.6138 2.9401 1.1024 -0.2334 0.3564 1.8649 -0.5106 1.5349 4.8291 5.5334 0.7494 -1.2333 2.9626 -1.7397 2.3248 -0.9403 -2.1829 -2.4677 -2.7159 3.7345 3.4166 -3.2225 -3.798 -3.8112 -4.9618 -4.9751 -5.5503 -7.2206 2.9441 1.3354 1.1948 2.2589 4.4799 -0.0246 0.772 3.3997 4.3563 2.9734 -0.5604 0.312 5.8007 4.8831 5.7485 5.2302 6.4827 0.1889 1.7977 0.3444 -1.0564 3.2267 -1.9406 2.093 -0.1648 -1.8993 -0.7067 -3.2402 -3.682 4.5814 4.0146 4.1128 -3.3394 -3.3662 -5.3523 -5.4286 -6.528 -7.5295 -8.1222 -1.4673 2.2674 0.8852 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0.5592 0.1031 1.3267 3.0601 2.7394 2.5334 -2.9807 -2.1731 1.6333 -4.0022 -1.0252 -0.7021 0.5453 -2.4076 -0.1285 -3.9725 -4.8865 4.8501 -1.3904 2.9137 -1.4892 2.8379 -1.2407 -1.1747 -0.494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C8F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.2408 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17627545694210210276 11093857 51 18191606184672832719 11135609 12 17604148129910798197 11421498 54 16518512549061300878 11513181 2 18198604571793921774 11578080 2 16629976528322798870 12156800 1 18337684078830040454 12422481 6 18261944198089883793 12633046 712 16516532273734648035 12633257 1 18340762745183289609 13165054 342 18189899906172702908 133893 2 16009041600655189550 15968369 153 18127415549957621457 20764821 26 18261666056540622583 22223350 30 18339378442769773515 24941158 1 16629680618098006732 3052486 1 18191037891547356078 392239 28 18126822950794598130 513532 50 17846786191106490367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 834.76 11.05 4.64 3.67 13.66 4.59 -1.25 -3.21 3.82 1.78 0.06 -6.53 -1.41 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1803.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 2 37 28 6 46 22 35 57 33 11 10 24 38 25 21 31 55 30 19 5 15 54 42 3 49 41 51 52 17 58 47 44 45 23 20 43 34 39 7 53 36 8 13 27 48 26 14 29 56 4 50 32 40 18 9 16 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.56 11 0.28 12 0.3 13 0.3 14 0.3 16 -0.24 17 0.71 18 -0.05 2 -0.57 20 0.42 21 0.05 22 -0.15 23 -0.14 24 0.28 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.3 32 0.78 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 42 0.08 43 0.28 5 -0.57 6 -0.36 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 0.05 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 cation 5 8 16 18 19 22 rings 6 19 22 27 29 33 34 rings 6 21 23 28 30 35 36 rings 6 37 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1