PC-Compounds ::= { { id { id cid 16409811 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 26, 3, 9, 32, 16, 17, 20, 37, 6, 16, 20, 20, 26, 9, 10, 12, 11, 14, 27, 15, 28, 29, 30, 31, 16, 18, 19, 15, 33, 34, 23, 25, 21, 35, 22, 36, 24, 38, 24, 39, 26, 40, 44, 41, 42, 43 }, order { double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 16, rtop 13, rbottom 5, parity opposite, type planar } }, 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 }, conformers { { x { { 53063, 10, -4 }, { -22262, 10, -4 }, { -9085, 10, -4 }, { 38284, 10, -4 }, { 12504, 10, -4 }, { 16434, 10, -4 }, { 34473, 10, -4 }, { -45345, 10, -4 }, { -31706, 10, -4 }, { -54597, 10, -4 }, { -27321, 10, -4 }, { -50326, 10, -4 }, { -6935, 10, -4 }, { -5021, 10, -3 }, { -36574, 10, -4 }, { -1191, 10, -4 }, { 51926, 10, -4 }, { -10372, 10, -4 }, { -886, 10, -3 }, { 30053, 10, -4 }, { -15735, 10, -4 }, { -14223, 10, -4 }, { 57275, 10, -4 }, { -1766, 10, -3 }, { 60261, 10, -4 }, { 4813, 10, -3 }, { -6526, 10, -3 }, { -16786, 10, -4 }, { -47413, 10, -4 }, { -46378, 10, -4 }, { -61255, 10, -4 }, { -25862, 10, -4 }, { -57413, 10, -4 }, { -33164, 10, -4 }, { -8915, 10, -4 }, { -6216, 10, -4 }, { 34508, 10, -4 }, { -18415, 10, -4 }, { -15725, 10, -4 }, { 67952, 10, -4 }, { 58452, 10, -4 }, { 70972, 10, -4 }, { 57777, 10, -4 }, { -21838, 10, -4 } }, y { { 29266, 10, -4 }, { 1821, 10, -4 }, { 4538, 10, -4 }, { -3244, 10, -4 }, { -4656, 10, -4 }, { 5535, 10, -4 }, { 175, 10, -2 }, { 93, 10, -2 }, { 12142, 10, -4 }, { 19697, 10, -4 }, { 25382, 10, -4 }, { -4785, 10, -4 }, { -1955, 10, -3 }, { 32937, 10, -4 }, { 35779, 10, -4 }, { -5769, 10, -4 }, { -2183, 10, -4 }, { -25573, 10, -4 }, { -26407, 10, -4 }, { 6672, 10, -4 }, { -38449, 10, -4 }, { -39284, 10, -4 }, { 8659, 10, -4 }, { -45304, 10, -4 }, { -13371, 10, -4 }, { 1935, 10, -3 }, { 17665, 10, -4 }, { 27996, 10, -4 }, { -9745, 10, -4 }, { -10412, 10, -4 }, { -524, 10, -3 }, { -762, 10, -3 }, { 41033, 10, -4 }, { 4609, 10, -3 }, { -20314, 10, -4 }, { -21802, 10, -4 }, { -11545, 10, -4 }, { -43135, 10, -4 }, { -44621, 10, -4 }, { 10065, 10, -4 }, { -14628, 10, -4 }, { -1156, 10, -3 }, { -22766, 10, -4 }, { -55329, 10, -4 } }, z { { -10747, 10, -4 }, { -258, 10, -4 }, { -989, 10, -4 }, { 6639, 10, -4 }, { -2998, 10, -4 }, { 301, 10, -3 }, { -3911, 10, -4 }, { 1382, 10, -4 }, { 688, 10, -4 }, { 2319, 10, -4 }, { 929, 10, -4 }, { 1145, 10, -4 }, { -1953, 10, -4 }, { 2561, 10, -4 }, { 1867, 10, -4 }, { -1837, 10, -4 }, { 5517, 10, -4 }, { -14057, 10, -4 }, { 10041, 10, -4 }, { 1862, 10, -4 }, { -14167, 10, -4 }, { 993, 10, -3 }, { -303, 10, -4 }, { -2174, 10, -4 }, { 10932, 10, -4 }, { -5429, 10, -4 }, { 2869, 10, -4 }, { 411, 10, -4 }, { -8175, 10, -4 }, { 9671, 10, -4 }, { 1761, 10, -4 }, { -38, 10, -3 }, { 3291, 10, -4 }, { 2056, 10, -4 }, { -23457, 10, -4 }, { 19525, 10, -4 }, { 11071, 10, -4 }, { -2359, 10, -3 }, { 19269, 10, -4 }, { -1481, 10, -4 }, { 21658, 10, -4 }, { 9539, 10, -4 }, { 5882, 10, -4 }, { -2259, 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 "00FA64D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 908655, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40635, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17691126363184348535", "11405975 8 18336259137588132154", "12107183 9 18263354812186010090", "12788726 201 18192703664754677635", "13540713 5 18188202221896474624", "13590594 115 17907579478388542203", "13785724 45 17616529563232951690", "14251757 5 18270685380045194672", "14790565 3 18337954489153247145", "14866123 147 18410566310146029691", "15042514 8 18266178512380364795", "15131766 46 16010456775078066332", "15664445 248 17336471839471979135", "15927050 60 18340484469789279526", "17980427 23 17967543363385018469", "20101258 96 17834404788313468323", "20197701 30 18340765923411543915", "21033648 29 18271795809353561880", "21120745 212 17904493139878095357", "21756936 100 18342447140908980206", "23558518 356 18042971067777908802", "23559900 14 17477200532366468695", "23598288 3 18268991058713152310", "3411729 13 18122906430721417915", "3610482 184 18188503496276944116", "38695281 34 18268144258502360699", "5104073 3 18189604112128092016", "5219985 13 18339079294113110997", "5309563 4 17401490845547882098", "5486654 2 18340769334232606109", "59755656 520 18410568461828926575", "77188 2 17474388457968907343", "7808743 9 18338518650630934928", "9981440 41 18337115553898247385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49931, 10, -2 }, { 1369, 10, -2 }, { 556, 10, -2 }, { 99, 10, -2 }, { 1371, 10, -2 }, { 46, 10, -1 }, { 11, 10, -2 }, { -1327, 10, -2 }, { -164, 10, -2 }, { -564, 10, -2 }, { 66, 10, -2 }, { 38, 10, -2 }, { 69, 10, -2 }, { -177, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1077126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2731, 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 "2012.02.08" }, value ivec { 1, 64, 101, 39, 56, 85, 87, 77, 73, 37, 82, 62, 12, 81, 88, 19, 80, 71, 42, 16, 92, 58, 86, 74, 41, 93, 54, 100, 11, 33, 35, 90, 10, 22, 99, 3, 89, 94, 91, 84, 15, 76, 45, 66, 24, 53, 28, 70, 75, 52, 65, 50, 9, 25, 102, 57, 61, 18, 79, 78, 6, 21, 51, 4, 31, 26, 83, 67, 72, 47, 97, 17, 55, 7, 95, 5, 69, 29, 98, 68, 59, 20, 46, 14, 40, 44, 43, 38, 36, 34, 60, 96, 13, 2, 8, 48, 63, 23, 27, 49, 32, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.14", "13 0.09", "14 -0.15", "15 -0.15", "16 0.57", "17 -0.04", "18 -0.15", "19 -0.15", "2 -0.46", "20 0.71", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.14", "26 0.77", "27 0.15", "28 0.15", "3 -0.49", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "44 0.15", "5 -0.21", "6 -0.21", "7 -0.66", "8 -0.14", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 donor", "1 4 donor", "1 7 donor", "3 3 5 16 cation", "6 13 18 19 21 22 24 rings", "6 4 7 17 20 23 26 rings", "6 8 9 10 11 14 15 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }