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-0.9273 0.2668 -0.0403 -1.3076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00212D7300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821726165120314569 10165383 225 17821451275362339718 10411042 1 18123189001638215986 11135609 127 18058440062720653192 11181472 205 18058741187098389633 11315181 36 18412829076249885537 11719270 70 17346599651328127655 11991303 11 17489300940939640951 12236239 1 17775002431593657542 125118 31 18412265026173601633 12596602 18 18408886252615804379 12616971 3 17988915691426461790 12664476 115 18186516605672285988 12730499 353 18259701216651295322 12741549 16 17894624843690852900 13533116 47 18408604751721804354 13617811 41 15770062734792945297 14341114 176 18407760347986791092 14933364 13 18407760339607710121 15082195 135 12103559857612978258 15131766 46 18055626471972503220 15183329 4 14692577632515451989 15301273 46 17822008697085981767 15419008 47 17967526861709529181 15461852 350 18201995552618120943 15475509 35 16805866409252733282 1577012 14 17917141801179048957 15840311 113 18334576850243081661 16120349 18 18412541016323548813 18335252 114 18131063840352799429 19301679 30 18052251792684967138 19377110 9 13118274841908976916 20157964 124 18342177773919902066 20771845 140 14779536908009112976 20812841 46 18408886217960802889 21033648 29 18115018740462371832 21130935 74 18334861632323900979 21150785 3 8142079858576481447 22122407 14 18201168731556571304 221357 26 18409165485783259216 22224240 67 17894347792065934323 22956985 138 14203611505982690768 23081809 10 17775275097582005423 23559900 14 17894353293417802430 23576562 1 16772658001214300585 24771293 8 17677330661608730716 249057 3 18202002140607582574 255183 451 17700988647952778734 2747138 104 17167870764158758913 3178227 256 18335413553170369786 397830 11 18189060952977892435 4073 2 18041846232585359482 4098825 35 18411135844642180473 4144715 1 18334866017273733923 44317340 157 18342171202387856736 44555599 121 18201165377614491385 45377200 153 14563112307140043497 4625314 4 18412822487432716167 5758199 1 17240483598625536683 58902169 19 17917984005679933853 68570916 9 18341610486192242311 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.27 25.89 2.52 1 37.36 1.06 0.2 5.63 -1.38 -6.08 -0.26 0.43 -0.13 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1207.512 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 113 114 74 59 140 33 123 57 76 95 117 133 44 105 4 55 72 127 103 43 81 41 115 51 27 31 130 9 137 53 21 132 118 39 67 30 104 85 108 49 50 87 116 80 102 17 98 121 124 73 138 40 125 37 3 134 97 19 89 61 88 84 60 79 139 2 64 63 135 141 111 46 20 77 71 122 54 129 92 126 128 58 120 48 70 90 16 83 26 35 23 109 101 66 6 52 65 62 119 131 107 13 25 14 47 112 86 8 78 106 93 24 99 29 42 18 136 56 91 82 38 32 75 96 100 94 11 15 7 12 68 5 22 36 69 10 110 34 45 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.1 14 0.12 15 0.3 16 -0.15 17 -0.15 18 0.09 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.3 29 0.28 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.51 7 -0.3 8 0.3 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 acceptor 6 13 16 17 20 21 22 rings 6 18 19 24 25 26 27 rings 6 4 5 8 9 10 11 rings 6 6 7 15 18 19 23 rings 29 0 0 0 0 0 0 0 1 1