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-0.1878 0.2129 0.0946 0.0427 -1.121 1.1637 0.3672 0.2504 0.3868 0.0235 -0.7026 1.582 0.6488 -0.4592 0.4881 -0.4774 0.4699 0.1193 -0.0129 -0.6488 -2.5494 -1.2091 1.1235 1.4136 -2.0545 -2.1898 0.5385 1.7685 -0.0402 -1.6574 -0.0084 -2.1767 1.9019 0.4761 -1.4291 2.6339 0.9745 -0.8375 0.8797 -0.8583 0.837 -0.8551 0.9529 0.153 -1.1943 -1.2896 -0.3627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015EE99600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.928 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 140 18410293639756420590 10411042 1 18195526991766451374 11062273 19 18335985363271758436 11377469 6 17916307138773241419 11411753 3 18040150722311532623 11445158 3 18271516529479082143 11621639 148 18412535506535409146 11763715 3 17977968799379293326 12107183 9 18127418839617188097 12342043 65 18187086118509672375 12730499 353 18336548342783724037 12788726 201 17254549401528881186 131258 43 18194983850772185190 13533116 47 18410859880251058579 13540713 4 18115009845712034005 13782708 43 18040715814721093491 13785724 45 18127136272974836015 13955234 65 18341327885406390944 14114211 80 17903649823050415772 14150023 79 18266179611796702732 14415360 78 17693374851504714105 15042514 8 17548133330056631876 15274700 232 17477766784433258439 15400415 2 17834674177548217553 15467298 65 17985252213690309095 15927050 60 18125441062215785558 16990366 60 18261949627098383970 16992752 21 18052264986560620254 17492 89 18339921524578276393 19311894 1 17833550089679204665 19315958 150 18335986489159942603 19319366 153 18056475282116628081 20505436 4 17701823412614887677 21049683 271 18334864900872595532 21133410 32 16229472744038552930 21792938 169 18267848631708961254 22033318 11 17914921785073057105 22899556 105 18195827167664357190 23559900 14 18337664222974678075 23569914 152 17615931480905634983 23729398 52 18409737266490089172 23845131 108 17977663443925370352 24771750 20 18189624998443334620 255183 451 18271530797112720262 2747138 104 18053090732514691794 32027 91 18336261263555531411 3627633 1 17834113048786965156 4073 2 18192152814367421523 4144715 1 18260269655831701969 46194498 28 17749109980620933390 49967989 163 17546167402986834646 5309563 4 18267303123311897310 563151 40 17909270517705343550 6004065 56 18409164403319963562 6695519 79 17693112055397764091 6697151 62 18049976962517162335 6700243 42 17340430141962207838 6703917 75 17976556218526820684 70251023 43 18337674118278732440 77188 2 18267020545161061684 7970288 3 18123466068707551583 86090 222 17531250569567282675 9555976 147 17560531591064971681 9962374 69 18340193164080594007 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.91 17.14 9.1 1.06 38.08 1.45 0.11 -20.06 -0.96 -22.55 -0.55 1.48 -0.08 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1458.648 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 3 13 5 6 10 12 15 17 9 16 2 14 18 11 8 19 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.41 15 -0.14 16 0.31 17 -0.15 18 0.62 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.18 34 0.28 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.62 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 6 13 cation 3 6 7 18 cation 6 14 16 17 21 22 23 rings 6 15 19 20 25 26 27 rings 6 24 28 29 30 31 33 rings 6 4 5 8 9 10 11 rings 6 6 7 13 14 16 18 rings 34 0 0 0 0 0 0 0 1 1