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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 8 12 9 46 2 1 8 1 10 7 47 2 1 11 4 22 21 52 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 86 87 88 0.9935 3.6842 0.336 1.5572 -1.3779 3.5152 -0.4364 0.281 0.5485 -0.7088 1.0593 -1.5038 3.4067 2.9194 3.9022 1.8022 3.9614 4.2888 2.9762 4.0319 1.2292 1.7772 -2.6503 -0.5204 3.1842 5.0407 4.8361 3.1039 4.2918 -3.7248 5.1444 5.1001 4.1758 4.8308 -4.3588 -4.0859 -5.354 -5.0809 -5.7149 -6.7477 -8.0803 -6.4108 -9.0762 -7.4066 -8.7392 -0.9486 1.0285 0.0008 1.0194 -1.4014 -0.2057 -0.005 -1.0563 -2.2802 -2.0046 1.1801 2.2044 2.2421 0.9844 2.8334 1.72 1.304 -2.5261 -3.019 -0.4107 -0.9534 0.4857 3.9593 3.1497 2.2153 5.8094 5.0518 2.3621 4.0836 5.9807 5.52 4.2546 5.0429 0.4561 -4.0867 -3.6037 -5.8379 -5.3504 -8.3603 -5.3767 -10.1139 -7.1444 -9.5146 -0.2661 1.1628 3.5092 0.2466 2.5547 -2.0657 0.0821 0.7507 -0.6426 1.4944 1.218 -0.9301 -0.7361 0.2903 -0.6099 0.1611 0.6584 -1.907 1.0388 -2.7977 2.6414 1.0359 2.9065 3.739 -2.6179 1.5156 -2.4103 2.2844 -4.1694 1.8949 2.7477 -3.7799 3.1324 -4.6446 1.2225 1.6296 0.2849 0.6919 0.0196 -0.9524 -0.5494 -2.2924 -1.4863 -3.2293 -2.8263 0.8605 1.4463 -1.1065 -1.4611 0.7668 1.9246 1.0227 -1.7552 -0.4884 -1.3627 0.6152 -0.7461 3.0299 2.7002 1.3171 -0.0065 1.6536 3.0544 3.8648 4.2412 4.4559 3.5157 -3.333 -1.8288 -3.1168 1.2316 -1.7486 2.6058 -4.851 3.4054 -4.1716 4.0915 -5.7054 4.3985 1.418 2.1483 -0.2306 0.4973 0.4912 -2.6233 -1.1726 -4.2727 -3.5558 -1.2332 2.2951 3.3721 2.2404 -0.6838 1.3181 0.6866 -0.5197 1.6361 -1.4193 3.21 0.2428 0.9788 1.8802 -0.3113 -2.3273 -1.0176 -0.7666 -1.9513 0.2752 2.6833 4.541 -1.3203 -0.5833 2.6177 -0.7474 -1.9655 -2.5908 0.1799 -1.0224 -1.3899 -2.0765 -2.3103 -1.0186 -2.0673 0.2985 -1.7911 0.5746 -0.4701 -0.1838 -0.0991 0.0075 0.177 0.2834 0.3682 1.2644 -0.1345 2.4662 1.0901 -1.8568 -2.2933 3.3918 -0.322 -0.3787 1.1164 -3.1048 -2.7943 2.8228 1.6275 4.5154 4.8741 5.3128 -2.4017 -0.9278 -1.5525 0.1233 -0.2266 2.9061 3.3711 2.5399 -0.0315 -2.7998 -3.3186 0.9978 -1.1725 -2.9992 -2.8137 -1.1253 2.9973 -3.101 1.1229 -2.6174 1.61 -0.2455 -0.055 0.2431 0.4324 0.5832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C6700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 145.9786 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 11443803 9 17823699866624913172 11607047 403 18042110111555708056 117089 54 18338804412143354055 12166972 35 18198909102544642318 12342043 65 18271516516820824737 12633046 712 18201149954386826781 13383661 66 17913780414146173654 1361 4 18335988657591244511 13692114 37 18114746061916039876 13782708 43 18201432533317799855 14040221 304 11675148342079597723 15001296 14 17531528788884675627 16067689 302 17970080040243271051 19303781 99 18266162942818449718 20587220 46 18341055219465866799 20775438 99 17895202125053101730 22149856 69 18411424999474253049 57527358 35 18265057933817073188 9831232 110 18335981948572870215 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 893.53 19.48 5.08 3.36 50.85 2.68 3.66 17.82 -6.11 -5.09 -1.33 -4.72 -1.99 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1948.517 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 486.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 54 48 42 21 12 53 39 44 14 23 45 13 60 38 27 50 20 35 4 52 34 55 7 8 30 33 41 28 15 56 49 40 26 3 25 9 58 29 10 57 37 47 2 43 18 61 31 5 19 51 11 32 6 17 16 59 46 36 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 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 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings 45 3 3 0 0 0 0 0 1 1