PC-Compounds ::= { { id { id cid 6103395 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 14, 21, 24, 18, 7, 13, 14, 14, 18, 33, 8, 9, 11, 16, 12, 17, 11, 12, 19, 25, 26, 15, 18, 20, 27, 28, 29, 30, 31, 32, 34, 35, 36, 21, 37, 22, 23, 38, 24, 39, 40 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 15, ltop 13, lbottom 18, right 20, rtop 21, rbottom 37, parity same, 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 }, conformers { { x { { -8084, 10, -4 }, { 17455, 10, -4 }, { -35197, 10, -4 }, { -27929, 10, -4 }, { 5528, 10, -4 }, { -5086, 10, -4 }, { 17672, 10, -4 }, { 23922, 10, -4 }, { 22946, 10, -4 }, { 40956, 10, -4 }, { 35602, 10, -4 }, { 34628, 10, -4 }, { -6782, 10, -4 }, { 6857, 10, -4 }, { -18815, 10, -4 }, { 18411, 10, -4 }, { 16397, 10, -4 }, { -18058, 10, -4 }, { 53456, 10, -4 }, { -30935, 10, -4 }, { -33598, 10, -4 }, { -3465, 10, -3 }, { -37228, 10, -4 }, { -37466, 10, -4 }, { 40585, 10, -4 }, { 38856, 10, -4 }, { 24651, 10, -4 }, { 1795, 10, -3 }, { 8401, 10, -4 }, { 16003, 10, -4 }, { 6247, 10, -4 }, { 21875, 10, -4 }, { -4116, 10, -4 }, { 53558, 10, -4 }, { 62192, 10, -4 }, { 54352, 10, -4 }, { -39903, 10, -4 }, { -33749, 10, -4 }, { -38722, 10, -4 }, { -3903, 10, -3 } }, y { { -9922, 10, -4 }, { 2928, 10, -3 }, { -15813, 10, -4 }, { 32919, 10, -4 }, { 9068, 10, -4 }, { 30388, 10, -4 }, { 1156, 10, -4 }, { -1924, 10, -4 }, { -3281, 10, -4 }, { -14037, 10, -4 }, { -9546, 10, -4 }, { -10903, 10, -4 }, { 2165, 10, -4 }, { 23192, 10, -4 }, { 10887, 10, -4 }, { 2708, 10, -4 }, { -92, 10, -4 }, { 25631, 10, -4 }, { -2217, 10, -3 }, { 5169, 10, -4 }, { -9294, 10, -4 }, { -16962, 10, -4 }, { -29924, 10, -4 }, { -28697, 10, -4 }, { -12003, 10, -4 }, { -14409, 10, -4 }, { -515, 10, -4 }, { 13641, 10, -4 }, { -1406, 10, -4 }, { 10734, 10, -4 }, { -4182, 10, -4 }, { -4388, 10, -4 }, { 40504, 10, -4 }, { -29205, 10, -4 }, { -15624, 10, -4 }, { -2811, 10, -3 }, { 11293, 10, -4 }, { -14023, 10, -4 }, { -39023, 10, -4 }, { -35665, 10, -4 } }, z { { 2901, 10, -4 }, { -2424, 10, -4 }, { 10954, 10, -4 }, { -145, 10, -4 }, { 77, 10, -4 }, { 24, 10, -4 }, { 23, 10, -4 }, { 12053, 10, -4 }, { -12048, 10, -4 }, { -63, 10, -4 }, { 12009, 10, -4 }, { -12092, 10, -4 }, { 963, 10, -4 }, { -665, 10, -4 }, { 106, 10, -4 }, { 2515, 10, -3 }, { -251, 10, -2 }, { 2, 10, -3 }, { -116, 10, -4 }, { -476, 10, -4 }, { -521, 10, -4 }, { -11484, 10, -4 }, { -6422, 10, -4 }, { 7276, 10, -4 }, { 21359, 10, -4 }, { -21477, 10, -4 }, { 33558, 10, -4 }, { 25496, 10, -4 }, { 26796, 10, -4 }, { -26676, 10, -4 }, { -25419, 10, -4 }, { -3356, 10, -3 }, { -225, 10, -4 }, { -851, 10, -3 }, { -917, 10, -4 }, { 9042, 10, -4 }, { -1049, 10, -4 }, { -21845, 10, -4 }, { -12051, 10, -4 }, { 15381, 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 "005D216300000001" }, { 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 { 929376, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 17703502290051726945", "11582403 64 16113097009864684288", "12236239 1 17387990664003722188", "12363563 72 18339078302102019095", "12553582 1 18337398231181359931", "12633257 1 16630526275462706582", "13009979 54 18114759152343524494", "13083527 12 18122323925254793040", "13140716 1 18412548734422270217", "13583140 156 17845357870084282718", "14178342 30 17987533536575338291", "14787075 74 18114742763191505728", "14863182 85 17688031229008439453", "15042514 8 18265903462421164089", "16752209 62 18188479195257024139", "17492 89 18123468538846223815", "1813 80 18270694189408097535", "20600515 1 18197783206901664124", "20645477 70 18120925372798477215", "20905425 154 18268433601653884164", "21133410 62 14664953910328743046", "21452121 199 18339073925271764633", "23184049 29 18409445916508059873", "23419403 2 17249716296037081284", "23557571 272 18200875050482842444", "23559900 14 18411689993970514528", "23598288 3 17970369056454280137", "25222932 49 17402616745544590943", "463206 1 18262235641939941731", "602551 16 18268143172033760610", "633830 44 11747748999903173195", "6669772 16 17547580730948508036", "77492 1 17459480940021988832", "7970288 3 18337392746287324035", "81228 2 18341328908204875025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46047, 10, -2 }, { 846, 10, -2 }, { 361, 10, -2 }, { 156, 10, -2 }, { 213, 10, -2 }, { 161, 10, -2 }, { 0, 10, 0 }, { -81, 10, -1 }, { 17, 10, -2 }, { -323, 10, -2 }, { -11, 10, -2 }, { 12, 10, -1 }, { -31, 10, -2 }, { 13, 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 { 1011978, 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 { 2489, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "31", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.62", "14 0.69", "15 0.03", "16 0.14", "17 0.14", "18 0.62", "19 0.14", "2 -0.57", "20 -0.11", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.15", "26 0.15", "3 -0.28", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.24", "6 -0.49", "7 0.12", "8 -0.14", "9 -0.14" } }, { 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 { 24, 10, -1 } }, { 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 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 3 21 22 23 24 rings", "6 5 6 13 14 15 18 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 24, 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 3 } } }