PC-Compounds ::= { { id { id cid 71315874 }, 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 }, element { o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 12, 13, 10, 16, 9, 27, 13, 28, 14, 29, 15, 16, 11, 15, 26, 10, 11, 19, 12, 20, 13, 21, 14, 22, 23, 24, 25, 17, 18, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 9, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 4, bottom 11, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { -11604, 10, -4 }, { -6255, 10, -4 }, { -2456, 10, -4 }, { 5434, 10, -4 }, { -40815, 10, -4 }, { 36405, 10, -4 }, { -6205, 10, -4 }, { 16527, 10, -4 }, { 1691, 10, -4 }, { -10571, 10, -4 }, { 8775, 10, -4 }, { -19394, 10, -4 }, { -1377, 10, -4 }, { -30746, 10, -4 }, { 29707, 10, -4 }, { -4462, 10, -4 }, { 35294, 10, -4 }, { 52, 10, -4 }, { 878, 10, -3 }, { -16835, 10, -4 }, { 1582, 10, -3 }, { -23665, 10, -4 }, { -5988, 10, -4 }, { -35271, 10, -4 }, { -27344, 10, -4 }, { 11781, 10, -4 }, { -661, 10, -3 }, { 116, 10, -4 }, { -47951, 10, -4 }, { 32354, 10, -4 }, { 46213, 10, -4 }, { 31552, 10, -4 }, { 955, 10, -3 }, { 1521, 10, -4 }, { -7577, 10, -4 } }, y { { -15105, 10, -4 }, { 13464, 10, -4 }, { -6616, 10, -4 }, { -31289, 10, -4 }, { -1083, 10, -3 }, { -2721, 10, -4 }, { 31552, 10, -4 }, { -5647, 10, -4 }, { -742, 10, -4 }, { 4949, 10, -4 }, { -11574, 10, -4 }, { -6265, 10, -4 }, { -21733, 10, -4 }, { -91, 10, -3 }, { -1739, 10, -4 }, { 26587, 10, -4 }, { 4339, 10, -4 }, { 34281, 10, -4 }, { 7258, 10, -4 }, { 1055, 10, -3 }, { -17019, 10, -4 }, { -12167, 10, -4 }, { -27232, 10, -4 }, { 7974, 10, -4 }, { 1464, 10, -4 }, { -3723, 10, -4 }, { 381, 10, -4 }, { -39428, 10, -4 }, { -7191, 10, -4 }, { -1542, 10, -4 }, { 4528, 10, -4 }, { 14556, 10, -4 }, { 30262, 10, -4 }, { 44769, 10, -4 }, { 33747, 10, -4 } }, z { { 7078, 10, -4 }, { 3804, 10, -4 }, { -26409, 10, -4 }, { 7733, 10, -4 }, { 8475, 10, -4 }, { -686, 10, -3 }, { -10566, 10, -4 }, { 4893, 10, -4 }, { -14071, 10, -4 }, { -6793, 10, -4 }, { -5804, 10, -4 }, { -1074, 10, -4 }, { -357, 10, -4 }, { 7583, 10, -4 }, { 3389, 10, -4 }, { 48, 10, -3 }, { 15976, 10, -4 }, { 12523, 10, -4 }, { -16512, 10, -4 }, { -1387, 10, -3 }, { -12229, 10, -4 }, { -9294, 10, -4 }, { -866, 10, -3 }, { 3066, 10, -4 }, { 17715, 10, -4 }, { 1367, 10, -3 }, { -31732, 10, -4 }, { 7637, 10, -4 }, { 13989, 10, -4 }, { 24718, 10, -4 }, { 15425, 10, -4 }, { 17036, 10, -4 }, { 16136, 10, -4 }, { 9788, 10, -4 }, { 2033, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "044031A200000001" }, { 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 { 325336, 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 { 55871, 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 { "108231 29 18410017675381084395", "11132069 177 18272644671015863370", "12423570 1 8667725559477904535", "13132413 78 18409456881854894349", "13764800 53 18267295431199218672", "14142880 1 16985434404298329512", "16945 1 17822006531795100238", "20344682 10 18409448076697190347", "20388701 513 18335425604072726257", "20510252 161 18408888408467820864", "20511035 2 17696762425222088513", "20600515 1 18266483020765329397", "21061003 4 18410293635883543961", "21524375 3 17623276183533624004", "23419403 2 17469571449781840463", "2748010 2 18265877202796255797", "3250762 1 17553502283409181631", "350125 39 17904773180267072594", "394222 165 16591726739279942973", "568465 68 17969243251020965787", "5845 1 12096247709565532222", "589210 1 17833270813768057771", "81228 2 17976566939107270625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32437, 10, -2 }, { 45, 10, -1 }, { 338, 10, -2 }, { 154, 10, -2 }, { 129, 10, -2 }, { 268, 10, -2 }, { -7, 10, -1 }, { -11, 10, -1 }, { 209, 10, -2 }, { -55, 10, -2 }, { 69, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { 51, 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 { 649485, 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 { 1877, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 82, 80, 66, 38, 79, 67, 19, 58, 44, 26, 85, 32, 70, 14, 59, 57, 36, 60, 30, 22, 77, 7, 34, 78, 42, 31, 71, 27, 53, 61, 28, 20, 43, 72, 74, 84, 76, 17, 62, 73, 64, 33, 75, 12, 16, 6, 29, 69, 3, 41, 46, 56, 9, 50, 18, 2, 83, 15, 13, 49, 51, 63, 52, 11, 25, 55, 65, 40, 47, 68, 48, 39, 45, 24, 21, 81, 37, 4, 54, 5, 8, 35, 10, 23 } } } } }, 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 { "22", "1 -0.56", "10 0.28", "11 0.3", "12 0.28", "13 0.56", "14 0.28", "15 0.57", "16 0.66", "17 0.06", "18 0.06", "2 -0.43", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.57", "8 -0.73", "9 0.28" } }, { 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 { 62, 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 1 9 10 11 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }