PC-Compounds ::= { { id { id cid 54707203 }, 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 }, element { f, f, f, f, f, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 24, 24, 24 }, aid2 { 14, 15, 18, 19, 22, 20, 23, 13, 31, 17, 23, 12, 14, 15, 13, 17, 23, 16, 25, 16, 19, 18, 26, 21, 22, 22, 21, 24, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 17, lbottom 23, right 13, rtop 16, rbottom 7, parity opposite, type planar }, planar { left 12, ltop 10, lbottom 25, right 16, rtop 26, rbottom 13, 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 }, conformers { { x { { -15767, 10, -4 }, { -26927, 10, -4 }, { -51558, 10, -4 }, { -40447, 10, -4 }, { -58392, 10, -4 }, { 39132, 10, -4 }, { 17549, 10, -4 }, { 4267, 10, -3 }, { 16528, 10, -4 }, { -20971, 10, -4 }, { 2842, 10, -3 }, { -7613, 10, -4 }, { 17203, 10, -4 }, { -24457, 10, -4 }, { -30125, 10, -4 }, { 3985, 10, -4 }, { 41442, 10, -4 }, { -42766, 10, -4 }, { -37097, 10, -4 }, { 51696, 10, -4 }, { 53242, 10, -4 }, { -46252, 10, -4 }, { 27257, 10, -4 }, { 63245, 10, -4 }, { -7735, 10, -4 }, { 1776, 10, -4 }, { 63024, 10, -4 }, { 62997, 10, -4 }, { 72876, 10, -4 }, { 62751, 10, -4 }, { 26617, 10, -4 } }, y { { 1411, 10, -3 }, { -23622, 10, -4 }, { -12994, 10, -4 }, { 24572, 10, -4 }, { 11087, 10, -4 }, { 15631, 10, -4 }, { -22494, 10, -4 }, { -20933, 10, -4 }, { 15064, 10, -4 }, { -4917, 10, -4 }, { -3567, 10, -4 }, { -10626, 10, -4 }, { -10083, 10, -4 }, { 737, 10, -3 }, { -11796, 10, -4 }, { -4609, 10, -4 }, { -9981, 10, -4 }, { -6389, 10, -4 }, { 12776, 10, -4 }, { 9772, 10, -4 }, { -2169, 10, -4 }, { 5896, 10, -4 }, { 9674, 10, -4 }, { 18227, 10, -4 }, { -20522, 10, -4 }, { 4824, 10, -4 }, { -6423, 10, -4 }, { 27878, 10, -4 }, { 13493, 10, -4 }, { 20061, 10, -4 }, { -25572, 10, -4 } }, z { { -16046, 10, -4 }, { 10662, 10, -4 }, { 15207, 10, -4 }, { -11404, 10, -4 }, { 4207, 10, -4 }, { 8405, 10, -4 }, { -10625, 10, -4 }, { -9461, 10, -4 }, { 7739, 10, -4 }, { -2761, 10, -4 }, { -1191, 10, -4 }, { -5245, 10, -4 }, { -4568, 10, -4 }, { -837, 10, -3 }, { 5203, 10, -4 }, { -2105, 10, -4 }, { -4118, 10, -4 }, { 7557, 10, -4 }, { -6015, 10, -4 }, { 5737, 10, -4 }, { -97, 10, -4 }, { 1947, 10, -4 }, { 5281, 10, -4 }, { 10061, 10, -4 }, { -9749, 10, -4 }, { 2436, 10, -4 }, { -2029, 10, -4 }, { 4901, 10, -4 }, { 7888, 10, -4 }, { 20842, 10, -4 }, { -1195, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342C40300000002" }, { 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 { 717242, 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 { 25372, 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 { "10 15 18334572490756285128", "10319926 262 18114454575043839650", "10411042 1 17697889069034818326", "11089746 13 15841546401737284090", "11370993 144 18342464694683080923", "11595378 159 16950835916998297812", "12236239 1 16200435771086757118", "12403259 415 18411422800002506982", "12507560 40 18410293605454860630", "13402501 40 18411136931026429929", "13675066 3 18410294722389048134", "14341114 176 18411144636181694384", "14341114 328 17240484723669753508", "15081414 286 18131073744995718640", "15183329 4 14692582022252045324", "15188451 53 16878223185911377403", "1601671 61 18342452682277044336", "17844677 252 18201163152472687196", "1813 80 16587745347503941590", "18785283 64 18191026914060041932", "20645477 56 18412541037223482743", "20645477 70 17846782867223926614", "21033648 29 18342163475536248920", "21065199 12 18335140877589702579", "22122407 14 17346612876112220001", "23557571 272 18187655690732659606", "23559900 14 17970356922750040095", "3545911 37 18341896298784903320", "5104073 3 18262518091635793138", "542803 24 16056883537248675474", "602551 16 17603588560180918234", "9995097 60 18413389839089227642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43406, 10, -2 }, { 1423, 10, -2 }, { 219, 10, -2 }, { 112, 10, -2 }, { 363, 10, -2 }, { 11, 10, -2 }, { 1, 10, -2 }, { -466, 10, -2 }, { -35, 10, -1 }, { 44, 10, -2 }, { 17, 10, -2 }, { -7, 10, -1 }, { -3, 10, -2 }, { 263, 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 { 949225, 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 { 234, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 4, 1, 3 } } } } }, 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 { "28", "1 -0.19", "10 0.03", "11 0.03", "12 -0.18", "13 0.08", "14 0.19", "15 0.19", "16 -0.15", "17 0.54", "18 0.19", "19 0.19", "2 -0.19", "20 -0.06", "21 -0.14", "22 0.19", "23 0.71", "24 0.14", "25 0.15", "26 0.15", "27 0.15", "3 -0.19", "31 0.45", "4 -0.19", "5 -0.19", "6 -0.23", "7 -0.53", "8 -0.57", "9 -0.57" } }, { 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 { 22, 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 { "5", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "6 10 14 15 18 19 22 rings", "6 6 11 17 20 21 23 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }