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1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 39 1 1 8 7 10 12 40 1 1 9 7 13 11 41 2 1 14 11 16 17 50 1 1 21 24 31 32 60 1 1 22 25 29 33 61 3 1 24 3 21 30 62 3 1 15 10 18 19 59 28 2 1 17 14 55 20 23 26 1 1 23 20 63 27 69 25 2 1 29 22 70 34 35 38 1 1 30 24 71 35 79 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 -4.9203 -5.9987 5.2015 3.1249 2.5311 7.4133 -3.8077 -2.4923 -4.056 -1.2676 -5.1098 -2.3519 -4.4993 -4.9865 0.0861 -6.3549 -4.1547 0.4659 0.9336 -2.9572 3.5097 0.8082 -2.334 3.912 -0.5552 -2.2026 -1.1539 2.2531 0.7159 2.947 2.2779 4.6735 1.402 1.3547 2.288 5.936 6.254 1.114 -3.7893 -2.5243 -3.1521 -1.2615 -1.3562 -3.2271 -1.4828 -2.2499 -4.6044 -3.7686 -5.4721 -4.5309 -5.717 -6.8926 -6.9807 -6.256 -4.6091 0.0284 1.5429 0.0897 0.6477 3.2898 1.4966 4.0182 -2.8844 -1.2599 -0.4314 -1.2236 -2.0517 -2.7081 -0.5587 0.0306 2.8066 2.447 2.0203 1.4056 4.4826 1.5165 2.3903 0.7584 2.4819 6.7601 0.4007 0.6814 2.0351 4.007 3.0528 0.4611 -0.3136 2.9361 4.4973 -0.0049 2.183 3.0128 1.4481 2.0857 0.3475 3.7591 2.3646 -0.9009 2.768 -1.4886 -1.8992 3.3661 2.8817 -2.4212 0.5224 -4.5194 -3.3843 -0.5951 -4.9524 -2.0581 -4.0002 3.543 -3.1893 -0.7693 0.1459 0.8118 -5.5772 -2.0423 -1.8872 0.5517 0.0444 -0.78 1.4572 3.7765 0.9183 1.3176 1.5329 4.3877 4.4237 3.0587 1.8 3.1596 2.8249 -0.5944 2.5014 -1.8167 -0.7407 -2.3504 -2.2271 2.7882 3.3599 4.3913 2.4218 1.447 -4.4557 -1.5476 -3.6028 -5.1304 -5.921 -1.6339 -2.9434 -1.3174 -3.8241 -3.1813 0.1385 -0.77 0.9445 -0.0152 1.263 -6.5332 -5.2727 -5.7453 -2.7569 0.7817 -0.9438 -0.0062 -0.4086 3.365 -0.8641 -0.3342 0.215 -2.3333 -0.7909 0.5979 -0.627 -0.6918 0.7112 -0.451 0.5117 -2.0251 1.8509 1.3927 -0.4344 1.7317 0.6312 0.8986 -1.4748 0.9724 1.7848 -1.3453 0.0637 0.8109 -0.7602 2.2245 0.2404 -1.5024 -2.0665 -0.3202 2.6137 2.6881 -2.2811 -1.7622 -0.6624 2.3375 0.9937 -2.5434 -1.4508 0.0959 1.0175 -1.2365 0.4875 -2.219 -2.0242 -2.8609 2.7837 2.0261 1.6476 2.3363 -0.9424 0.8346 2.2312 2.4006 -0.3056 1.7206 1.0856 0.9747 -2.4188 1.2347 -0.4975 1.3489 -0.8504 -1.5838 -0.2583 1.9731 2.852 2.8462 1.132 -2.914 -0.9028 3.1911 3.3186 1.9716 3.658 -1.759 -2.6431 -3.1519 -0.0432 3.0029 -3.3599 -1.9048 -3.0058 -2.32 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFBED900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.9472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.296 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16529452235098788069 10794284 68 18117284855829407004 10838868 49 17896294992033966899 10842077 115 17538274043364942357 11170278 133 18188787157039159116 11763715 3 15759625368086780950 12422481 6 18340764965723644320 14040221 299 18338248101897499686 14950920 106 17532931829666641178 15001296 14 18049174546213947700 15444296 121 18188214320434856186 15444296 7 18261673792220392828 15968369 26 18191024513067192501 19315092 285 15793442840931767491 20764821 26 18338245984890182967 21033648 29 17987782108245308346 238918 7 18342172241591042351 354706 109 18197468857944414617 6176135 31 18410867555405076553 86090 222 18129661890291970492 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 746.81 13.34 7.44 2.74 3 4.95 -0.24 -4.14 -9.38 -1.6 5.65 1.97 -0.01 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1489.115 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 440.7 Conformer RMSD 7 2009.12.11 2 Diverse Conformer ID List 6 2012.02.08 1 153 47 76 39 30 3 154 84 7 116 88 65 74 118 10 134 148 109 139 50 105 143 123 5 119 57 52 89 22 16 144 127 2 61 121 141 146 62 29 34 120 9 107 75 151 87 96 131 99 24 38 145 60 150 46 106 136 40 63 101 138 59 51 113 85 117 20 100 66 18 124 147 114 26 126 45 133 4 15 58 125 53 31 93 80 98 112 86 25 70 69 67 115 71 130 48 152 79 43 122 108 6 142 90 83 54 8 104 28 92 128 95 21 44 55 33 73 42 11 82 140 35 129 103 17 149 91 68 12 56 81 77 110 13 23 132 41 102 37 14 78 27 111 135 64 32 137 72 97 36 94 49 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 -0.15 24 0.42 25 0.14 26 0.14 27 -0.29 28 0.71 29 -0.29 3 -0.43 30 -0.29 32 -0.29 34 -0.14 35 -0.15 36 -0.14 37 0.71 38 0.14 4 -0.65 5 -0.57 51 0.4 55 0.15 59 0.15 6 -0.57 63 0.15 69 0.15 7 0.28 70 0.15 71 0.15 75 0.15 79 0.15 80 0.15 84 0.5 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 33 hydrophobe 1 38 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 28 anion 4 22 25 27 29 hydrophobe 6 3 21 24 32 36 37 rings 38 7 5 2 5 5 0 0 1 5