PC-Compounds ::= { { id { id cid 68068 }, atoms { aid { 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 }, element { o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30 }, aid2 { 6, 3, 4, 7, 5, 8, 6, 9, 6, 10, 11, 13, 12, 14, 15, 17, 16, 18, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 24, 36, 25, 37, 26, 38, 27, 39, 28, 40, 27, 41, 28, 42, 29, 43, 30, 44, 29, 45, 30, 46, 47, 48, 49, 50 }, order { double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 14, 10, -4 }, { 7294, 10, -4 }, { -729, 10, -3 }, { 12065, 10, -4 }, { -12053, 10, -4 }, { 1, 10, -3 }, { 15826, 10, -4 }, { -15832, 10, -4 }, { 25824, 10, -4 }, { -25808, 10, -4 }, { 19932, 10, -4 }, { -19954, 10, -4 }, { 19812, 10, -4 }, { -19835, 10, -4 }, { 32482, 10, -4 }, { -32466, 10, -4 }, { 32495, 10, -4 }, { -32475, 10, -4 }, { 28021, 10, -4 }, { -28055, 10, -4 }, { 27903, 10, -4 }, { -27937, 10, -4 }, { 45615, 10, -4 }, { -45595, 10, -4 }, { 45627, 10, -4 }, { -45605, 10, -4 }, { 32008, 10, -4 }, { -32046, 10, -4 }, { 52187, 10, -4 }, { -52164, 10, -4 }, { 16903, 10, -4 }, { -16923, 10, -4 }, { 16691, 10, -4 }, { -16713, 10, -4 }, { 27503, 10, -4 }, { -27489, 10, -4 }, { 27527, 10, -4 }, { -27506, 10, -4 }, { 31216, 10, -4 }, { -31253, 10, -4 }, { 31006, 10, -4 }, { -31044, 10, -4 }, { 50723, 10, -4 }, { -50705, 10, -4 }, { 50747, 10, -4 }, { -50721, 10, -4 }, { 38307, 10, -4 }, { -38353, 10, -4 }, { 62413, 10, -4 }, { -62387, 10, -4 } }, y { { -31145, 10, -4 }, { 2223, 10, -4 }, { 2218, 10, -4 }, { -10354, 10, -4 }, { -10362, 10, -4 }, { -18962, 10, -4 }, { 142, 10, -2 }, { 14187, 10, -4 }, { -15281, 10, -4 }, { -15299, 10, -4 }, { 19646, 10, -4 }, { 19647, 10, -4 }, { 20117, 10, -4 }, { 20111, 10, -4 }, { -17774, 10, -4 }, { -17798, 10, -4 }, { -17563, 10, -4 }, { -17582, 10, -4 }, { 31008, 10, -4 }, { 31002, 10, -4 }, { 31478, 10, -4 }, { 31465, 10, -4 }, { -22474, 10, -4 }, { -22506, 10, -4 }, { -22265, 10, -4 }, { -22292, 10, -4 }, { 36922, 10, -4 }, { 3691, 10, -3 }, { -2472, 10, -3 }, { -24754, 10, -4 }, { 15152, 10, -4 }, { 15161, 10, -4 }, { 15991, 10, -4 }, { 15988, 10, -4 }, { -16075, 10, -4 }, { -16096, 10, -4 }, { -15698, 10, -4 }, { -15712, 10, -4 }, { 35248, 10, -4 }, { 35243, 10, -4 }, { 36085, 10, -4 }, { 36067, 10, -4 }, { -24384, 10, -4 }, { -24422, 10, -4 }, { -24013, 10, -4 }, { -24042, 10, -4 }, { 45769, 10, -4 }, { 45751, 10, -4 }, { -28379, 10, -4 }, { -2842, 10, -3 } }, z { { -11, 10, -4 }, { -4, 10, -3 }, { 33, 10, -4 }, { -147, 10, -4 }, { 144, 10, -4 }, { -1, 10, -4 }, { 15, 10, -3 }, { -153, 10, -4 }, { -184, 10, -4 }, { 184, 10, -4 }, { 12319, 10, -4 }, { -12321, 10, -4 }, { -11836, 10, -4 }, { 11835, 10, -4 }, { 11878, 10, -4 }, { -11877, 10, -4 }, { -12281, 10, -4 }, { 12283, 10, -4 }, { 12501, 10, -4 }, { -12499, 10, -4 }, { -11654, 10, -4 }, { 11656, 10, -4 }, { 11845, 10, -4 }, { -1184, 10, -3 }, { -12314, 10, -4 }, { 12319, 10, -4 }, { 515, 10, -4 }, { -512, 10, -4 }, { -25, 10, -3 }, { 256, 10, -4 }, { 21746, 10, -4 }, { -21751, 10, -4 }, { -214, 10, -2 }, { 214, 10, -2 }, { 21398, 10, -4 }, { -21398, 10, -4 }, { -21774, 10, -4 }, { 21775, 10, -4 }, { 21975, 10, -4 }, { -21973, 10, -4 }, { -20986, 10, -4 }, { 20989, 10, -4 }, { 21237, 10, -4 }, { -2123, 10, -3 }, { -21731, 10, -4 }, { 21737, 10, -4 }, { 656, 10, -4 }, { -651, 10, -4 }, { -276, 10, -4 }, { 285, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000109E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1016432, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18272379698068667921", "1100329 8 18267587901060170144", "11135609 12 18408879642176124929", "12107698 1 18410851066377183138", "12422481 6 18199771179996251899", "12608794 3 18267607765758909075", "12988421 55 16696918206795282672", "13140716 1 18411419466670340761", "13149001 5 18267013955964078036", "133893 2 18115039596754943556", "13757389 114 17908722630672084836", "140371 6 17899424361399329965", "14068700 675 18268973367537190231", "14955137 171 18051152314487527392", "15081414 286 18192999438162072549", "15484559 13 17402873546149775701", "1813 80 18271814501584028926", "20101258 96 18262812777916113987", "20600515 1 18055924186805544388", "20691752 17 17385444293915894180", "20739085 24 18193583235818618875", "21703447 108 18337664316973264034", "22182313 1 18115570669060083359", "23558518 356 18335139786915838585", "23559900 14 18337377288730407275", "23576562 1 18187937122781505173", "3178227 256 17976835190175622009", "3380486 145 18049176474754497210", "350125 39 18410581686049269233", "460360 51 18334014973809879320", "5171179 24 18342172276303637200", "59554788 170 18339085998472410663", "59554788 191 18340483370361157990", "59755656 215 18266461095537499452", "70251023 43 18411419527132562499", "7164475 11 18411133671172736469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61152, 10, -2 }, { 969, 10, -2 }, { 561, 10, -2 }, { 14, 10, -1 }, { 1, 10, -2 }, { 378, 10, -2 }, { 0, 10, 0 }, { -722, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -1 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1377708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3227, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.57", "10 0.03", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.03", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.03", "30 -0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.01", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.01", "50 0.15", "6 0.54", "7 0.03", "8 0.03", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "5 2 3 4 5 6 rings", "6 10 16 18 24 26 30 rings", "6 7 11 13 19 21 27 rings", "6 8 12 14 20 22 28 rings", "6 9 15 17 23 25 29 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }