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1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 17 2 22 23 51 1 1 20 2 21 24 58 1 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 2.7123 0.3313 3.3416 0.9432 4.1539 -2.5176 4.4915 3.4778 -11.1378 -9.427 2.0176 -3.6661 4.2501 2.8772 4.0602 2.2252 -0.0686 5.0531 5.0388 1.6568 1.9887 1.0152 -1.3165 1.8679 2.6806 2.1253 2.8338 2.5423 3.1091 -2.5541 0.802 3.2844 3.1188 0.9774 2.2187 2.3566 -4.9994 5.3159 -5.9988 -5.3141 4.5848 -7.3129 -6.6282 -7.6276 -9.0325 -9.8508 2.995 2.3479 3.5414 5.0459 -0.3458 5.146 6.0729 4.6254 5.2237 6.0111 4.4957 2.3276 -1.5261 -1.1773 2.87 1.9266 3.1638 -0.1711 0.1477 -3.5226 2.281 1.3877 2.186 2.9354 5.7938 6.0295 5.0707 -5.7671 -4.5968 5.6117 3.9281 4.4175 -8.0828 -6.8621 -9.0387 -9.5364 -11.6668 3.076 0.3391 -4.0007 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-0.9103 0.5959 0.2622 1.5719 -3.8216 -1.8738 -5.1449 0.3008 1.3092 1.429 2.2235 2.378 3.9634 2.5943 0.0195 1.1131 -0.3954 2.1329 -0.7752 3.189 3.6985 2.0741 1.9827 -0.9033 0.2232 1.4051 -1.3358 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CADCD00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.6729 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.205 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11607047 191 18198896110411536368 12522641 24 18411696569834191059 13008946 170 18410295839080350503 14068700 675 18119826715985303070 23559900 14 17894920611632869891 3552219 110 18117560627126815818 376196 1 17127891593269790144 4066623 53 18339089194097325965 484985 159 8829691873271731672 9831232 110 17603590699586821883 9896288 288 17402322076770134320 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 885.74 21.08 6.91 3.8 93.4 1.03 3.03 0.21 0.85 -17.43 -7.1 -7.38 1.59 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1881.194 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 492.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 3 18 43 22 36 27 46 34 31 9 50 30 37 2 42 35 15 16 6 44 54 55 17 56 51 24 29 5 48 49 39 52 12 7 23 40 33 32 47 38 19 25 10 13 41 14 45 4 8 28 11 53 26 21 1 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 55 1 -0.18 10 -0.57 11 -0.48 12 -0.55 14 0.3 15 0.28 16 0.12 17 0.34 2 -0.56 20 0.57 21 -0.14 22 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.08 3 -0.43 30 0.57 31 -0.15 32 0.08 33 0.66 34 -0.15 35 -0.15 36 0.06 37 0.12 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 -0.15 43 -0.15 44 -0.14 45 0.2 46 0.66 5 -0.36 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.37 67 0.15 7 -0.36 74 0.15 75 0.15 79 0.15 8 -0.57 80 0.15 83 0.5 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 acceptor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 18 19 hydrophobe 3 9 10 46 anion 6 16 21 25 26 27 28 rings 6 24 29 31 32 34 35 rings 6 37 39 40 42 43 44 rings 7 2 11 16 17 20 21 22 rings 46 2 2 0 0 0 0 0 1 6