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0.4479 -1.5397 0.3652 0.3273 -0.3495 -0.8246 0.2998 0.5677 0.5358 0.715 -0.5688 -0.2159 -0.3522 0.0557 -0.3165 -0.188 0.8279 -0.1164 0.0122 -1.1093 0.4186 0.0479 -0.7883 1.1781 -1.1944 0.7482 -0.4395 1.2914 -0.2929 1.3284 -1.2352 -1.775 -0.7593 -1.6148 1.1524 -0.61 -1.1329 1.5361 1.1731 0.3331 1.2262 1.3966 -1.227 -1.1346 1.3278 -0.4411 -0.2115 1.7539 -0.088 0.1408 -1.7933 0.2039 2.1095 -2.1211 -0.7821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042ED0FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.0294 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18050284770176455634 102385 1 17833268619167077963 10258939 38 18270684169186547102 10411042 1 18410294731042376997 11062273 19 18120381109952205957 11331351 85 18060420231506228897 11411753 29 18129949967277156006 12516196 113 18409449206574555343 12758862 56 18334574698581011467 12788726 201 18188204291253307195 13383665 225 18193861283548435028 13540713 4 17914337875600278278 13617811 41 18411147943676336678 13785724 45 18339079401582147969 14068700 675 18113337513773341636 14068700 686 18198906916311824126 14150022 121 18202284662765263537 14394314 77 18410296866084306667 14556957 393 18189354432024290068 15021287 119 18342180012315684207 15183329 4 14706921856526768419 15198563 99 18338798910174132053 15347591 1 18194684766640413726 15400415 2 17257653318760929932 15419008 47 18040988566666290237 15439362 3 17977666734408850281 15968369 153 18272356586844841340 15979999 66 18337673126437024093 15980000 95 18410015455200321901 16087824 20 18266177220323592261 16090146 7 17023199184344414586 16992752 21 18410022031021501804 18608769 82 18268990891172673264 20238998 120 18411698794717492441 20771845 65 18272093850672871017 21304303 172 18411987932105510049 2132832 1 18114475500092961548 21927370 108 18410304601261994859 23559900 14 18192992841282716923 23929065 36 18337384925283006112 24180151 40 17897153633327350426 249057 25 17677061149154857606 25019877 29 16917072174162517295 283562 15 18261111807690016835 3103668 31 18262234414233000645 3418910 222 18408890646784885044 3552219 110 18113907056412092988 4408954 87 17339030455281695857 4516262 110 9367083121124554147 5219985 9 18333450962978326551 58083652 198 18262528095136806377 5969126 39 18412539886251336381 6698420 124 17410221599222047888 6700243 42 17842310041068673372 9962374 69 18197214961839402143 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 635.21 22.22 7.01 1.13 2.92 20.16 0.03 -30.99 2.73 -7.45 -0.65 1.11 -0.54 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1364.172 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 137 140 105 130 60 77 86 145 7 35 52 93 97 135 126 26 100 49 11 159 117 147 25 40 68 141 30 31 122 64 56 142 8 114 21 17 151 2 127 79 138 39 59 74 44 69 136 45 20 154 109 23 128 27 144 67 91 143 42 107 70 29 158 89 14 101 46 57 120 54 155 43 103 129 111 72 61 134 149 63 82 118 66 62 76 24 104 87 5 34 132 83 71 116 50 98 9 28 75 80 15 92 51 146 131 123 48 58 88 78 110 119 124 139 3 95 84 13 73 99 12 33 125 102 38 55 36 85 41 32 115 22 156 113 6 81 150 148 106 96 157 94 133 16 10 108 19 47 121 18 152 112 65 37 53 4 90 153 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.19 11 0.33 12 0.27 13 0.27 14 0.57 15 0.36 17 0.14 18 0.57 19 -0.14 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 28 -0.15 29 0.31 3 -0.57 30 -0.15 31 -0.15 32 0.19 33 -0.15 4 -0.9 40 0.36 43 0.37 45 0.36 46 0.36 5 -0.73 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.99 60 0.15 61 0.15 7 -0.55 8 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 5 4 9 10 11 12 rings 6 19 21 22 24 25 28 rings 6 27 29 30 31 32 33 rings 6 8 20 23 26 27 29 rings 33 3 3 0 0 0 0 0 1 6