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0.8467 -0.6414 0.6088 0.8091 -0.4876 -1.1732 -1.8492 -0.4972 -0.4563 -1.988 -0.2902 -2.5561 -0.8967 -1.4691 2.343 0.5341 -0.5409 2.4249 0.6521 1.686 -0.0097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015870CE00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.3922 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18412263951703212167 10369192 42 15769784580685563647 10391435 84 12613041629779676348 10554248 39 14261357951389657932 10670039 82 13398629420866751907 10674148 151 13118270513458123023 10930396 42 18409737232331253273 11200772 48 9583528603327187399 11456790 92 18272922810011073002 12422481 6 18114740430702634772 12596602 18 18040712558903476024 13690498 29 13684858775792236981 13782708 43 14490184986909947028 14211702 104 12829500216086591120 14251752 14 11167945757645989854 14848178 5 13406802111817218541 14856354 85 18201437051449432903 15183329 4 14979954766095300708 15352257 5 14201675313272012760 15510800 12 14129069092891010145 16992727 255 11527686158292841331 17780758 139 18187085057847604055 17913733 40 18060143123868284503 18603816 31 14634877474820515409 18927931 339 14057007083705634285 19377110 9 17675926508209014574 19958102 18 10519982677952678364 20281389 69 17489582351153880196 21033648 29 18131080290372370775 21033650 10 10807934852113902903 21756936 100 18060134332396562911 21927370 108 17416673856309341735 22956985 138 17546449338284356371 23198884 109 13758069706092906165 249057 3 11386362617908596383 25122255 55 13045947880191127140 2838139 119 16200146573890678432 328310 18 12967129407030063291 3663271 9 18113616785669082560 392239 28 17748830700319814773 397830 11 18341619200143003791 4058900 60 14764352630178899100 4098825 35 13254801252485905677 4760202 70 17170128172635464814 4938544 92 17895751799626815845 50677037 204 14907889492281653210 5104073 3 18336546006168690211 531348 171 9943811084306094821 5364581 5 18410577305610181185 5937810 71 16199864111604701560 6431902 208 14707210998251717697 9953998 17 18335144189811010041 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.97 21.73 2.74 2.19 21.1 0.38 0.2 3.31 12.63 -5.28 0.97 -1.52 -0.03 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1214.417 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 7 73 51 92 72 17 43 98 37 47 54 53 39 83 67 103 31 59 69 52 8 21 64 60 86 94 68 70 88 40 42 87 84 44 61 25 23 9 77 66 58 33 75 45 101 89 18 55 48 15 26 34 57 28 35 49 50 29 78 56 81 71 38 82 4 62 74 24 96 46 100 19 63 27 3 102 30 20 32 93 41 65 97 90 16 13 6 91 1 95 85 99 36 10 22 5 14 12 11 79 80 2 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.2 11 0.3 12 0.27 13 0.27 14 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 0.1 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.06 3 -0.57 4 -0.81 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 6 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 9 4 7 8 9 10 11 12 13 14 rings 29 1 0 1 0 0 0 0 1 4