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-0.469 -0.4402 0.0988 -0.4813 -0.4862 0.0547 -0.4853 0.0316 0.0065 -0.4595 0.8597 -1.0943 0.6123 -1.3416 -0.4885 -0.3377 2.012 1.9915 -1.6522 -0.2885 0.3552 1.7426 -1.8185 -1.7989 1.2129 -0.9965 -1.5581 -0.3086 -1.0601 0.4287 -1.0119 1.1891 -0.0993 -1.5752 -0.2281 -0.2108 1.1509 -1.579 -0.2053 1.0807 0.0028 -1.5445 -0.1845 1.718 -1.7972 -2.1978 -0.6936 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0421B87C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.7564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 18267869385149119929 10319688 77 18410582777308410737 10411042 1 18411983572028136167 10721379 63 17981621664574265013 11062273 23 17984129375318667939 11136131 41 17980480384611530145 11720765 8 18336546139671021915 12218070 45 17912946997818394073 12342043 65 16987175837855591198 12788726 201 18191586358861058242 13248334 5 18050285065874447741 13590594 115 18410867559842254539 13835254 42 18410571765291786070 13955234 65 17977670037027398971 14068700 675 18334577915221189870 15980000 95 18411707607610322485 17980427 26 17621593243379197871 21120745 212 18337968800496214636 21304303 282 17692233158701372341 21639891 77 18335412431824767991 23559900 14 18195525020682853123 3534868 343 18262252070637651158 3627633 1 18338798910015245719 4046055 4 18339090297634297927 4058900 60 17475242778719551625 5028188 123 18049726210592929014 504843 32 17689994540205647468 5219985 9 18411422821061261455 6058803 2 17898856739007144602 6086070 43 18336815452076180527 6697151 62 18194094483098591135 6700243 42 17842028544443000942 77188 2 18410572920120933165 9981440 41 17328873097490325576 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.13 16.08 12.03 1.26 9.32 28.39 -0.14 -44.04 -0.6 12.31 -0.46 -1.28 0.24 -2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1136.496 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 147 51 97 60 122 135 53 20 65 23 143 120 141 96 103 102 7 89 134 90 91 145 88 86 57 19 125 36 56 28 45 115 43 149 68 131 101 67 93 144 105 32 46 50 121 79 128 127 40 137 84 3 38 76 37 72 104 17 148 113 95 21 82 74 107 26 130 30 69 58 29 66 142 9 138 108 47 25 63 129 136 22 116 83 150 27 111 24 16 8 114 61 73 100 14 126 49 123 117 12 85 146 110 41 5 15 33 64 4 39 98 81 55 48 132 139 13 34 18 70 2 119 35 6 94 109 77 10 99 124 11 106 71 92 75 59 78 44 87 31 42 118 112 133 62 140 54 80 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 11 0.27 12 0.27 13 0.57 14 0.36 16 0.27 19 0.57 2 -0.57 21 0.06 22 0.45 23 0.12 24 0.06 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.57 4 -0.57 40 0.37 5 -0.81 54 0.37 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.55 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 5 15 17 18 20 21 hydrophobe 6 23 25 26 27 28 29 rings 6 5 8 9 10 11 12 rings 29 1 1 0 0 0 0 0 1 18