16298248 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 2 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 26 27 28 28 28 29 30 30 31 31 32 3 4 8 24 14 29 32 9 10 13 11 12 14 28 54 11 33 34 12 35 36 37 38 39 40 15 41 42 16 17 18 19 20 21 22 23 43 25 44 26 45 27 46 47 48 49 27 50 25 26 51 52 53 29 55 56 30 31 57 32 58 59 2 2 1 1 2 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 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 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 5.2695 -0.8219 5.84 5.8644 5.1417 -3.4756 -1.4933 5.226 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1.0892 -0.4238 0.3815 0.3254 1.2717 0.5962 -0.7145 1.3855 -0.0002 0.4093 1.6351 -1.5749 -0.3254 -1.3219 0.0737 2.0183 0.9118 1.7883 -2.1357 2.0756 -1.7391 -0.3956 -1.5192 -1.9783 0.9936 -2.2211 2.0027 -0.7655 -1.522 0.1018 1.4125 2.3179 1.0128 -1.5997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F8B10800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.6395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.766 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18128244783240209792 10673678 19 18341899610167849874 10816530 90 18410862054000168300 11386260 185 18129387008211736238 11578821 258 18050566241444424149 12925494 130 18339641264977051384 13165053 182 18118386579291176495 14190465 44 18334576879727805034 14251764 75 18339079414646215832 14429380 56 18410283688934517645 14556957 393 17131276757780518601 14565420 104 18113896065596076770 15840311 113 18408889533733402525 15979999 66 17551240566854647006 16067689 302 18272374205142898415 19053607 189 18124308566099129832 19302320 297 18408317792356661120 19309040 13 18200874114623214388 20058555 10 18410857672506317857 20691028 202 18410291440728156632 20715895 44 18342457032983872426 21585482 57 18340758321915399519 23522609 53 17202503121512702913 23569914 2 17099421702758924565 27425 322 17967811708356145800 2838139 119 18409724037099611815 3146121 3 18268430316974268559 3411729 13 18408039632466935816 3472631 163 18341895164718975831 34797466 226 18201724990678756751 4258327 124 18201440307371927823 4760202 70 18200865276197639095 5109719 28 18336836367933662873 53794403 172 18412547600366280980 57634706 306 18335132086382309695 6036956 94 17688590884653464276 6898599 12 18129941311974218287 7970288 3 9439107763328711719 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.97 23.49 5.66 1.17 23.31 3.83 0.03 24.04 0.18 -10.99 0.54 -0.4 0.05 1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1322.389 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 96 138 6 156 150 127 62 65 120 130 97 115 154 38 137 119 113 68 37 143 84 29 132 116 46 131 90 111 58 87 149 35 57 56 141 152 31 135 139 123 15 10 70 102 117 124 22 83 66 41 105 45 129 146 101 79 73 134 86 25 144 34 94 109 112 147 50 85 40 28 107 122 148 104 71 133 52 92 64 95 121 44 55 106 26 80 32 118 153 145 18 74 36 24 69 125 67 23 53 93 114 75 140 3 103 59 89 61 2 19 155 54 30 128 33 126 76 21 78 4 151 63 43 136 99 60 110 98 108 47 42 88 39 14 13 77 9 82 81 8 20 49 17 100 91 11 72 51 142 5 16 48 7 27 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 1.45 10 0.27 11 0.3 12 0.3 13 0.41 14 0.54 15 -0.14 16 0.09 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 -0.04 3 -0.65 30 -0.15 31 -0.15 32 -0.01 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.42 57 0.15 58 0.15 59 0.15 6 -0.81 7 -0.66 8 -0.91 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 5 29 30 31 32 rings 6 15 17 18 21 23 27 rings 6 16 19 20 24 25 26 rings 6 6 7 9 10 11 12 rings 32 0 0 0 0 0 0 0 1 1