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-0.6023 -1.613 0.158 -0.9526 0.759 -1.1019 -0.4043 1.1653 1.5335 0.9989 0.6623 -0.1261 -0.9539 -0.0332 0.0935 -0.2684 0.6157 0.523 0.894 0.3563 -1.9217 -0.5147 0.6992 -1.5788 1.0035 1.5875 0.1175 -2.0717 -2.4383 -0.5036 0.9574 -1.7045 -0.2515 1.5348 1.2988 -1.5626 -1.9597 0.2125 1.9198 2.5935 1.3556 0.2905 1.957 1.1038 -0.3406 -0.2501 0.74 1.1198 -2.9437 -0.2471 0.0032 -1.5969 1.7227 -2.3401 0.5084 2.0885 0.7134 2.5797 0.9987 1.7305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A481200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.1286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17203604926589873032 10076449 9 14201121197433115108 10299344 5 18260829306500601410 10625338 131 17846502495932751969 11135926 11 18410286991901979511 11181472 205 18411429388736118276 11456790 92 18202005425476777856 11476731 38 10303807705505027381 11719270 70 17418379090978852326 12107183 9 18411135852968377380 12144603 126 18336270128499405900 12236239 1 18336263522074618428 12373685 5 17418082209675090839 13533116 47 18187361061030925700 13673619 4 15357694201793946236 13685833 64 17603862304611926758 13914758 101 18342741801451139977 14251764 18 18408886260604319572 14344974 204 16734694067898955427 14344974 52 14836400334215210441 14347424 109 18412822504581079544 14444916 359 16370727015384537379 14675020 138 17846782888931125430 15021287 119 17530683247247119389 15119646 104 18334857208343672162 15183329 4 18261382365038819015 15352257 5 17530681013685153866 15419008 145 18339921515487734409 1577012 14 18341050804339414676 15979999 66 9007053552545931403 16994733 274 14979967934576235619 1754911 235 10735877279212837474 19302320 297 18271535273028299001 20105231 36 15719393923544341312 2026 5 16951390033270025002 20511986 3 15482667970340529868 20554085 129 16630522921509980158 21033648 29 17632290224702617281 21130935 74 18335700585233355170 21267235 1 16153426151356837692 21344244 181 17022901234236731466 21365058 113 14707214335378134095 21591340 7 18201996638854553855 21756936 100 18059857269200409295 21781051 124 13840270286317955824 21792934 111 16630250208471644820 23522609 53 18042712613583760661 23569943 247 17677317317198440826 246663 6 15646772288346500449 3918712 181 15338547354385925712 397638 26 17561361790283190327 4093350 32 16988846034588180566 4107672 100 10953450839293602691 4325135 7 9223229650146477808 4403749 210 14907885141706258668 445580 167 9871744689584576930 4616759 239 17775294872345010523 4760202 170 13326851102671763723 504579 68 10159696876852742611 5385378 56 18340775857840068735 54076057 127 16443923772562825044 6201320 215 18271243803984522033 636775 8 12829496930515568945 99344 41 18341894069655269871 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.69 29.18 2.28 1.49 7.39 0.47 0.25 2.06 -15.22 -0.67 -0.32 0.76 0.11 -3.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1267.882 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 41 40 14 32 9 29 34 19 3 43 38 39 7 26 31 22 46 36 13 17 28 30 24 21 15 16 25 20 47 33 35 42 44 18 2 4 8 5 11 6 45 37 27 23 10 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.41 11 -0.14 14 0.3 15 0.3 16 -0.14 17 0.08 18 -0.15 19 0.54 2 -0.57 20 0.09 21 -0.14 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 0.14 3 -0.81 30 0.14 4 -0.66 5 0.28 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 4 12 13 14 15 rings 6 11 16 18 21 22 23 rings 6 17 20 24 25 27 28 rings 6 3 5 6 7 8 9 rings 30 0 0 0 0 0 0 0 1 1