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1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 13 15 43 1 1 14 13 17 18 46 3 1 15 2 12 16 47 3 1 16 15 19 21 48 3 1 23 3 22 27 59 1 1 27 4 32 23 63 2 1 19 16 54 22 23 28 1 1 32 27 69 34 39 73 1 1 38 35 41 39 77 34 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 83 84 85 -1.3685 0.3515 4.9718 5.8018 -0.771 -4.3182 0.282 3.5129 -5.2138 0.1267 5.6048 -1.6658 -2.8574 -3.7626 -0.3701 0.6075 -3.2569 -4.1397 1.7425 -2.9613 -0.0279 3.0697 4.0049 -3.8869 -1.5787 -2.258 4.683 3.711 -1.1913 -3.503 -2.1074 5.1443 -6.091 4.3996 0.7691 4.5969 6.0881 2.2107 2.9923 -7.5042 2.6018 -8.4394 -1.9522 -2.515 -3.5228 -4.7026 -0.6108 1.0049 -3.9701 -2.3681 -3.3011 -4.9608 -4.476 1.4116 -0.5166 0.7292 -0.766 -0.1828 3.4048 -1.9796 -2.1574 -3.3003 3.9485 4.3506 2.9928 4.3246 -5.644 -1.8929 6.1804 0.6738 -5.8858 -5.9635 4.8921 6.955 5.2469 6.3373 2.5357 -7.7874 2.547 1.921 3.6131 5.4998 6.4854 -9.4515 -8.216 -4.071 -3.6571 -1.3911 -0.2779 0.4799 3.1444 4.7085 -1.5019 0.8941 2.6704 -2.45 -3.3453 -2.4062 -2.0052 -2.6651 -2.1336 -0.8442 -3.202 -1.3828 0.4854 -1.1901 -1.6224 -0.6604 1.2039 1.0325 -5.1605 0.3271 -2.7605 2.285 2.4775 2.9391 1.5848 0.724 2.6751 3.7985 -1.7557 0.3595 3.8813 2.8253 0.8864 5.1641 -0.0639 -4.0813 -1.4982 -2.8627 -1.6747 -1.8733 -2.9927 -0.6586 -1.2059 -3.5301 -2.9344 -4.0476 -0.5132 -0.3386 -0.7892 -1.7085 -3.8734 -0.0518 -5.6786 -5.8743 -4.8496 0.5977 -3.3466 -3.46 -2.3813 1.2805 3.8547 1.6005 2.0405 1.4781 -0.2616 3.4974 -0.1375 0.2574 1.4156 1.984 1.8439 5.9946 5.379 5.1462 -2.7991 -2.6354 0.1194 -1.0339 1.7158 -0.7222 -0.9793 1.3936 -1.5452 1.3577 0.8985 -2.7569 0.174 -0.2621 -2.8647 0.5157 0.7865 -0.4037 0.035 1.1183 -1.2971 -1.2855 0.4481 -0.6143 2.1403 0.4955 -0.2279 0.052 -0.8009 1.8855 0.7449 1.2416 -0.0917 0.7242 0.6243 0.0514 -0.9525 -0.2035 0.235 -2.2425 2.6284 -0.181 0.1091 -0.4928 -0.8483 -0.6033 -0.2434 1.2899 1.5282 0.0553 -0.6749 1.6664 -2.1096 -1.8257 -1.9077 -1.9599 -0.6764 -0.1204 1.6568 2.825 2.7589 -1.5057 -0.9193 2.808 1.0612 1.9835 1.5156 0.574 1.6727 2.0639 1.0119 1.1609 -0.2833 -0.8456 -1.7217 -1.4075 -0.7138 3.073 3.3216 2.4887 0.6253 -0.0621 -0.1368 -1.6792 -1.2607 -3.8113 -2.3965 -0.2594 -1.0335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5782E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.6029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.053 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 18192432978566320765 1100329 8 18410006655054048513 11513181 2 18129667520788556174 11828532 37 18336842943027874806 12925494 130 18264200495129843121 1361 2 18409166576082636097 14725015 67 18261660490210714264 14840074 17 17604443881564321695 15001296 14 18335978757353711301 15320467 1 18409163294685326208 15927050 60 18193551401805870159 15968369 153 18057316399757879345 16067689 134 18195816163725951053 16067689 302 18051130595688108119 16112460 7 18342468041027321825 19319366 153 17531240608863007043 20764821 26 18334868233651263248 3383291 50 18410013239360752691 437795 70 18270418083346222710 463206 1 18409728503913338768 5265222 85 16530324757251166205 6036956 94 17252026533139165493 9961470 85 18267014141154385873 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 15.15 6.83 1.93 10.42 1.47 0.48 1.33 2.53 -0.79 -1.44 -2.56 -1.73 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1636.791 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 459.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 30 17 35 50 13 46 31 41 14 34 11 48 19 32 10 22 5 43 38 44 49 6 36 27 15 2 24 45 12 8 26 4 9 33 39 37 18 40 7 28 21 42 20 23 3 47 25 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 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 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 3 3 3 3 0 0 1 824