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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 7 8 9 12 22 1 1 8 7 14 16 25 1 1 9 7 10 23 41 1 1 10 9 11 17 42 1 1 11 10 13 19 28 1 1 15 14 18 29 30 1 1 18 15 21 27 51 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 -0.4721 -3.4382 7.3056 -4.7965 -6.7924 6.8135 -0.4706 0.7952 -1.1409 -2.5078 -3.5037 -1.5288 -2.8794 1.8014 3.333 1.3799 -2.4153 3.7041 -4.8461 -3.7805 2.8225 0.0231 -0.132 -4.704 0.3951 1.3177 5.2265 -3.8757 3.6514 4.2212 -3.5656 -4.4162 6.0895 5.4582 5.7515 5.4928 -4.5582 -6.1682 6.2051 -5.7955 -1.3612 -2.9014 -1.1372 -1.7167 -3.5524 -2.7332 0.7653 1.3363 -1.9421 -1.7691 3.4302 -5.4554 -5.4352 3.1316 2.9 0.3322 -0.7391 0.8824 -5.7 -4.3187 0.1512 1.2083 -0.4589 1.956 3.1679 4.7223 3.3196 3.8632 -3.1141 -4.5152 -2.9019 -4.6184 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1.3392 -1.994 -0.3913 -1.8209 -2.243 -0.95 -1.9102 -1.4494 -0.0013 -1.4071 -1.2231 0.2687 -1.4937 0.2366 -1.2397 -2.375 -2.1574 -1.6214 -2.4461 2.2748 1.6692 1.1545 1.7736 2.9038 2.2995 2.1152 1.1212 -2.7283 -2.0478 -1.3728 1.2336 0.9288 0.2448 1.1637 -0.1242 -0.1374 -2.5579 -2.4249 -2.8794 -0.2932 0.977 -0.7105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097F65300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 180.6839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.984 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18266458887744720918 11007060 377 18337111279709630881 11763715 3 17833281088036568975 11796584 16 18202570579481332758 12107183 9 18337669689977331592 12236239 1 18412545413990608896 12633046 712 18271512182792888172 12788726 201 18270948151552213103 13690498 29 18127690637647575735 13782708 43 17346033497328954062 14068700 675 18048587420601832439 14118638 360 18265611160016555662 14347332 77 18269271446962975143 14400156 350 17831005833597040365 14790565 3 18041286495293965756 14840074 17 17167582691515910095 14856354 85 18342461490948903471 15064981 113 18200580403205575773 15064986 266 18042137586561278658 15082195 135 17316487511794867908 15131766 46 14998854387724744279 15183329 4 18342460339681253412 15297060 5 17988644043988954801 15361156 5 18113911467833745750 15439362 3 18055077558525151469 15484559 13 15297406600775199597 15799311 1 18340216245070623822 15840311 113 17894921689342705013 15890870 6 18268145358795392381 17349148 13 13326582873236782816 19311894 1 18411132546197110565 21033648 29 17488725883072335544 21703447 108 17768239468557425513 21781055 127 17559678326970844595 21814621 53 17846771927889287866 21987440 362 17685779021389334621 23522609 53 17968959546856502140 23559900 14 18046900756146484357 24771293 8 18189048854530520092 249057 3 18269552754092829291 25223398 141 18059855129088403390 3388396 114 17615976946944568653 3610482 184 18115323265942971908 4058900 60 18054794984269409009 4073 2 18188213221075650336 497634 4 18335696195818528879 57527295 17 18337396066828546360 59755656 520 18410849924648735501 6009941 240 17988925561266783672 6086070 43 17703789236679433840 6700243 42 17626422204323152253 70251023 43 17908417305794856723 9896288 288 18410020944801009595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 790.63 17.22 4.36 1.62 11.71 2.15 -0.04 -2.82 2.47 -5.67 0.78 0.26 0.23 -2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1725.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 11 0.06 14 -0.28 15 0.28 2 -0.57 23 0.49 26 -0.14 27 0.06 28 0.52 3 -0.57 30 -0.29 33 0.49 34 0.08 37 -0.3 38 0.04 39 0.49 4 0.29 40 0.08 5 -0.57 6 -0.56 64 0.15 68 0.15 8 0.14 81 0.15 82 0.15 83 0.15 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 acceptor 3 20 31 32 hydrophobe 3 27 35 36 hydrophobe 5 4 5 37 38 40 rings 6 10 11 17 19 20 24 rings 6 15 18 27 30 33 34 rings 6 7 8 9 14 23 26 rings 6 7 9 10 11 12 13 rings 6 8 14 15 16 18 21 rings 40 7 7 0 0 0 0 0 1 2