6218519 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 17 16 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 10 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 11 11 12 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 23 24 25 26 26 26 28 28 29 30 30 31 31 32 32 33 33 33 34 29 11 16 14 26 15 33 27 10 10 13 16 27 28 45 24 13 20 17 18 19 22 15 21 17 23 35 21 36 23 37 24 38 39 25 40 41 25 42 27 43 44 29 30 31 32 46 34 47 34 48 49 50 51 52 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 19 12 37 23 41 16 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 -7.9193 5.0887 -3.4696 -1.9149 -5.8039 11.134 10.4067 4.9692 -6.4733 10.2073 6.5573 0.6115 6.2938 -2.1237 -1.3429 4.2519 0.0345 -0.1496 2.0673 7.8495 -1.527 7.3631 2.8612 8.8899 8.6521 -4.3056 -5.6105 -7.7736 -8.5199 -8.2748 -9.7988 -9.5537 -2.3613 -10.3158 0.6101 0.3008 2.5021 8.0088 -2.1214 7.188 2.4165 9.4481 -4.5121 -3.8358 -6.1496 -7.7585 -10.4058 -9.9578 -1.5177 -2.8105 -3.1171 -11.3116 -3.1636 1.0077 0.5529 2.4447 1.3892 -0.8459 0.5406 -0.576 -0.7391 -0.2016 0.2664 0.0075 -0.5498 0.3802 1.3304 0.2016 1.1427 -0.9454 -0.1908 0.3972 -0.7578 -1.2595 0.4225 -0.3157 -1.1339 -0.4481 0.1903 -0.5094 -1.5458 0.7823 -1.285 1.0432 2.3584 0.0095 1.9175 -1.8367 -0.9004 1.0426 -1.5025 -1.9012 1.1039 -1.6967 -1.2217 -0.8977 -1.7018 1.6405 -2.0791 2.0507 2.1628 3.3169 1.5745 0.2128 1.1502 1.2037 -1.5502 -0.2366 -0.7266 0.5921 2.131 -0.8285 0.0178 1.1395 0.6873 -1.2015 -0.4169 -1.43 -0.7719 -0.0514 -0.6567 -1.8579 -1.0801 1.221 -1.9728 -1.0056 -0.1691 0.6198 -0.4791 -0.973 -0.5489 0.5265 1.065 0.4676 1.5567 0.9593 1.1154 1.5037 -0.1598 -2.2866 -1.7814 2.0801 -2.4951 -1.8644 0.5511 -0.961 -1.7205 -0.0892 0.0839 0.0663 1.9843 0.9192 1.7849 1.3895 1.2249 1.8866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005EE31700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.1528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.068 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 15791449327080454093 10162869 55 13551189988242150422 10165383 225 16271924904670129735 10190206 1 11097844182563374743 10533779 47 17988372485454232470 11061554 47 12031788033287487290 11181472 205 13038916529808029606 11411753 29 16950276343395990381 11411753 3 17842008693204742765 11456790 92 17632578270525786169 12089408 11 15864070945166957972 12498461 61 17749105608149339363 12539745 222 17822008689003086485 12664476 115 14764344925123516706 12741549 16 18333454245088585853 13530399 1 15482381058847748288 13553643 46 16845577504814654609 13740195 50 18060137630641406201 14117953 113 8934998201102482610 14344974 52 10807922774259411335 15065858 18 17603577514015441868 15198563 99 7997701912412240495 15247644 1 16877942724810829754 155225 1 14692574312748416507 15706992 2 15051738616345655103 16728433 110 16225767441650199604 1754911 235 8286200543936033051 1818759 1 16805326595908378411 19315958 150 16774085054957139702 20105231 36 18408887317910703014 20609170 92 8430323454928317601 20721686 146 13901641688908170033 21585481 151 18261394486080529219 21895431 317 16370717103137932290 232437 2 15936410035297755706 249057 3 8718536220932718150 3178227 256 18131071545217712381 335352 9 12035450536251323380 3711267 37 15482398624868453691 4073 2 18270951437402862366 4173938 188 17603300488561702680 4339292 15 17313097575591057575 44389302 135 17894908508188359106 4760202 170 10375575024590823090 54039377 194 15502095263600203727 57303763 39 18188778378743111958 57828716 8 14634862060151365000 5937810 71 8574450716447535639 59682541 35 18202003231223002037 6673363 416 10159700184558484947 9663363 56 18412824673798059413 9953998 17 18201721774059520999 9962374 69 17167866399754503390 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 661.13 43.31 1.83 1.74 16.46 0.07 -0.04 9.72 -30.01 -3.1 -0.43 -0.71 0.28 2.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1422.381 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 142 41 155 75 6 105 117 78 44 143 131 51 172 133 178 70 127 86 79 90 63 156 144 84 115 2 85 33 106 134 175 31 59 28 139 69 14 71 52 40 60 123 166 118 107 114 65 27 170 73 67 141 100 108 94 136 8 57 66 20 81 42 19 147 145 130 50 113 154 140 77 74 111 11 119 153 62 96 23 56 102 109 53 110 32 64 5 87 99 83 18 137 49 45 38 80 135 89 124 138 161 112 91 15 12 61 171 13 92 16 88 68 129 148 120 30 72 126 48 104 98 160 167 128 26 76 173 125 121 22 39 163 169 122 158 4 150 168 95 43 17 116 82 97 7 176 132 24 10 93 159 164 149 151 174 58 47 21 29 9 101 177 46 34 103 157 54 165 152 55 37 146 35 3 36 162 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.18 10 0.91 11 0.04 12 0.03 13 0.23 14 0.08 15 0.08 16 0.33 17 -0.15 18 -0.15 19 -0.18 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.11 24 0.13 25 -0.15 26 0.34 27 0.57 28 0.12 29 0.18 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 6 -0.52 7 -0.52 8 -0.57 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 8 11 13 16 rings 6 11 13 20 22 24 25 rings 6 12 14 15 17 18 21 rings 6 28 29 30 31 32 34 rings 34 0 0 0 1 1 0 0 1 2