PC-Compounds ::= { { id { id cid 143678 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 2, 3, 14, 4, 19, 5, 22, 6, 15, 6, 20, 18, 8, 9, 21, 10, 24, 11, 23, 12, 13, 12, 16, 17, 15, 25, 26, 21, 27, 28, 29, 30, 20, 31, 32, 18, 33, 34, 37, 38, 24, 35, 36, 39, 40, 43, 44, 23, 45, 46, 41, 42, 47, 48 }, order { double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -12011, 10, -4 }, { -12862, 10, -4 }, { 847, 10, -4 }, { -852, 10, -4 }, { 12855, 10, -4 }, { 12007, 10, -4 }, { -12006, 10, -4 }, { -12856, 10, -4 }, { 852, 10, -4 }, { -847, 10, -4 }, { 12862, 10, -4 }, { 12011, 10, -4 }, { -1691, 10, -4 }, { -23924, 10, -4 }, { -1694, 10, -4 }, { 25618, 10, -4 }, { 23925, 10, -4 }, { 23923, 10, -4 }, { -25618, 10, -4 }, { 25613, 10, -4 }, { -23921, 10, -4 }, { 1689, 10, -4 }, { 1694, 10, -4 }, { -25614, 10, -4 }, { 6421, 10, -4 }, { -1049, 10, -3 }, { -24133, 10, -4 }, { -33454, 10, -4 }, { -10495, 10, -4 }, { 6415, 10, -4 }, { 34626, 10, -4 }, { 27037, 10, -4 }, { 33455, 10, -4 }, { 24133, 10, -4 }, { -34626, 10, -4 }, { -27036, 10, -4 }, { 33452, 10, -4 }, { 2413, 10, -3 }, { 2703, 10, -3 }, { 3462, 10, -3 }, { -6415, 10, -4 }, { 10496, 10, -4 }, { -3345, 10, -3 }, { -24127, 10, -4 }, { 10487, 10, -4 }, { -6424, 10, -4 }, { -3462, 10, -3 }, { -27032, 10, -4 } }, y { { -7912, 10, -4 }, { 6443, 10, -4 }, { -14356, 10, -4 }, { 14356, 10, -4 }, { -6442, 10, -4 }, { 7915, 10, -4 }, { -7914, 10, -4 }, { 6441, 10, -4 }, { -14356, 10, -4 }, { 14355, 10, -4 }, { -6443, 10, -4 }, { 7913, 10, -4 }, { 286, 10, -2 }, { -15765, 10, -4 }, { 286, 10, -2 }, { -12836, 10, -4 }, { 15766, 10, -4 }, { 15767, 10, -4 }, { 12837, 10, -4 }, { -12834, 10, -4 }, { -15768, 10, -4 }, { -28601, 10, -4 }, { -28601, 10, -4 }, { 12835, 10, -4 }, { 34921, 10, -4 }, { 3392, 10, -3 }, { -26046, 10, -4 }, { -119, 10, -2 }, { 3392, 10, -3 }, { 3492, 10, -3 }, { -7875, 10, -4 }, { -2302, 10, -3 }, { 11902, 10, -4 }, { 26047, 10, -4 }, { 7877, 10, -4 }, { 23022, 10, -4 }, { 11903, 10, -4 }, { 26049, 10, -4 }, { -23019, 10, -4 }, { -7874, 10, -4 }, { -34922, 10, -4 }, { -3392, 10, -3 }, { -11904, 10, -4 }, { -26049, 10, -4 }, { -33921, 10, -4 }, { -34921, 10, -4 }, { 7874, 10, -4 }, { 2302, 10, -3 } }, z { { 13863, 10, -4 }, { 13862, 10, -4 }, { 13865, 10, -4 }, { 13863, 10, -4 }, { 13865, 10, -4 }, { 13865, 10, -4 }, { -13864, 10, -4 }, { -13865, 10, -4 }, { -13863, 10, -4 }, { -13864, 10, -4 }, { -13863, 10, -4 }, { -13862, 10, -4 }, { -7845, 10, -4 }, { 7842, 10, -4 }, { 7843, 10, -4 }, { -7843, 10, -4 }, { -7842, 10, -4 }, { 7847, 10, -4 }, { 7841, 10, -4 }, { 7847, 10, -4 }, { -7847, 10, -4 }, { 7846, 10, -4 }, { -7844, 10, -4 }, { -7847, 10, -4 }, { -11587, 10, -4 }, { -11592, 10, -4 }, { 11588, 10, -4 }, { 11583, 10, -4 }, { 11586, 10, -4 }, { 11589, 10, -4 }, { -11585, 10, -4 }, { -11586, 10, -4 }, { -11585, 10, -4 }, { -11588, 10, -4 }, { 11584, 10, -4 }, { 11585, 10, -4 }, { 11593, 10, -4 }, { 11591, 10, -4 }, { 11591, 10, -4 }, { 11592, 10, -4 }, { -11591, 10, -4 }, { -11585, 10, -4 }, { -11593, 10, -4 }, { -1159, 10, -3 }, { 11593, 10, -4 }, { 11588, 10, -4 }, { -11593, 10, -4 }, { -11594, 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 "0002313E00000001" }, { 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 { 2352131, 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 { 10153, 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 { "10863032 1 18342176682507630901", "10948715 1 18410574002352841581", "12423570 1 8384287967359347795", "13140716 1 18410573959381647464", "141345 1 13528742649889062035", "144361 1 18194683661561888781", "14817 1 10789350295909541986", "15881359 60 18194118504079790349", "16945 1 18194402177995243526", "20691752 17 17914325780713837829", "2334 1 18410856606884429827", "23419403 2 18273500082472253968", "2748010 2 18410575101842948616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49391, 10, -2 }, { 319, 10, -2 }, { 319, 10, -2 }, { 189, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1143643, 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 { 2294, 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 } } } } }, 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 { "24", "1 -0.14", "10 -0.14", "11 -0.14", "12 -0.14", "13 0.14", "14 0.14", "15 0.14", "16 0.14", "17 0.14", "18 0.14", "19 0.14", "2 -0.14", "20 0.14", "21 0.14", "22 0.14", "23 0.14", "24 0.14", "3 -0.14", "4 -0.14", "5 -0.14", "6 -0.14", "7 -0.14", "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 { "2", "6 1 2 3 4 5 6 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 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }