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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 5.2023 0.1264 -6.5456 1.7328 3.2076 0.8064 3.5699 2.1128 4.0987 3.5505 2.5917 1.2435 1.8233 4.2999 0.8335 -0.1573 -0.0484 3.8 0.9422 -1.3803 0.5379 -0.994 0.1551 -1.1009 -0.4441 -2.4291 -3.2163 -3.0253 -4.5996 -4.4086 -5.1958 -7.0892 4.2018 2.0462 5.0768 3.1634 4.5432 1.9835 3.1425 4.7475 3.3651 -0.5794 -0.2032 3.4254 3.5895 4.8888 1.3304 1.3201 0.0656 -1.7875 -2.1205 1.6201 -0.0149 0.9605 -0.9226 -1.9535 -1.0487 5.3243 -2.7939 -2.4567 -5.2076 -4.8073 -8.1737 -6.7276 -6.9143 -3.1273 1.8524 -1.5484 1.3562 -2.4146 3.5073 -0.0855 0.0394 -1.5151 0.5687 1.7348 -1.1042 -2.2701 -2.04 2.2117 -1.0135 4.5384 -3.5858 -3.2722 4.6117 5.9266 -2.0268 6.2785 5.4657 -3.1546 -1.9035 -3.0449 -0.6426 -2.9255 -0.5231 -1.6646 -0.2294 0.5446 0.0558 -1.5026 -0.111 0.8979 1.9293 2.6431 -1.2705 -2.3761 -0.1532 4.3455 -3.7094 -4.492 -3.4935 3.7264 -4.1826 6.6421 3.6307 5.1232 5.9726 7.3536 5.9989 4.829 6.1113 -3.9617 -3.4427 -4.0447 0.2717 -3.8174 0.4853 -0.3242 0.3732 0.2571 -1.5254 -1.6494 -0.2856 -0.0561 0.5871 -0.1969 -0.1387 -0.5986 -0.1505 1.252 1.0676 -0.0846 0.4813 -1.5758 -0.7042 -0.2115 -0.7312 1.2227 0.9446 0.0063 -0.508 0.246 0.9269 1.2419 0.831 0.1102 -0.0417 0.1299 -0.1744 -0.0028 -0.155 -0.2571 -0.782 -1.6933 0.3498 2.0197 1.5743 1.9559 0.7999 -2.2135 -2.0361 -0.7132 -1.7982 2.2448 0.6446 1.3015 0.6424 1.4044 -1.1925 0.2715 -0.6214 -0.6659 1.0431 1.6161 2.116 1.4763 1.2352 -2.437 -0.0931 0.2783 -0.2995 0.0278 -0.3753 -1.0973 0.7085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396688700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.1206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.054 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18049721820713729274 10064457 181 17617094707903682668 10190206 1 18190762855634146502 10439779 11 18049712224832857920 10815517 723 18054811506486136385 10937287 8 17257370176871736229 11297750 10 18272087146608404882 11386260 185 18341042000289610511 12107183 9 17111828922505663424 12166972 35 18343023324427079363 12788726 201 18190470363591852814 12857493 111 18412263939989902892 12977781 61 17124812574587403046 13140716 1 18263628589874567610 13347071 3 18126567821981172569 13540713 5 17680998379940796066 13590594 115 18338249171307595043 13692114 37 17617637883548293177 138480 1 14807410179985510701 13944108 23 18190745421650352373 15081414 286 18339084911639527434 15082195 135 18052520361068175511 15210252 30 17749681787155647606 15320467 1 18265612281304258705 15326921 28 16756898911048251905 15400415 2 17329427763243571205 15420108 30 17695891612645840858 15927050 60 17473270872944832422 15968369 153 17983831450711964245 16988056 13 18339360889084837061 18681886 176 18340763831816030459 19246450 95 17332507477537102176 21133410 127 17608639846129267461 21344244 78 17826484739797929107 21591340 35 17908715269251549153 21857420 4 18410302427581632908 21860390 5 18198065982746479070 22223350 30 17401177008066333266 23559900 14 18337670940193363291 23845131 108 17184172955990052073 244849 19 17486189138761156634 3103668 31 18191590735780866581 376196 1 17615682277279080682 4760202 170 18337090313161568861 513532 50 18058179486663882342 563151 40 17542249873316920742 6371380 46 17618509122139115676 6443956 14 18335983172205214117 653340 110 18194388997299749410 9658208 31 17549254836301595194 9777508 108 17834665003233842400 9981440 41 17039506358959431651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.99 10.5 9.05 1.15 17.45 19.84 0.08 -11.87 1.67 -3.22 -1.55 -1.15 0.04 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1357.164 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 5 4 6 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.68 11 0.3 12 -0.14 13 0.1 14 0.28 15 0.69 16 -0.15 17 0.3 18 0.37 19 -0.15 2 -0.57 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.66 42 0.15 47 0.37 48 0.15 5 -0.84 57 0.15 58 0.4 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 8 0.44 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 5 17 20 21 23 24 rings 5 4 7 8 10 11 rings 6 12 13 16 19 22 25 rings 6 26 27 28 29 30 31 rings 6 5 7 8 9 12 13 rings 32 3 3 0 0 0 0 0 1 2