PC-Compounds ::= { { id { id cid 71188819 }, 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, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 10, 13, 12, 29, 14, 34, 18, 37, 20, 40, 10, 15, 17, 16, 17, 15, 20, 31, 19, 38, 39, 11, 21, 12, 22, 23, 13, 24, 14, 25, 26, 27, 16, 18, 28, 19, 30, 32, 33, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 16, bottom 19, below 30, parity clockwise, 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, 36, 37, 38, 39, 40 }, conformers { { x { { 25541, 10, -4 }, { 29483, 10, -4 }, { 48925, 10, -4 }, { -34642, 10, -4 }, { -27691, 10, -4 }, { 2986, 10, -4 }, { -8981, 10, -4 }, { -13591, 10, -4 }, { -53388, 10, -4 }, { 15203, 10, -4 }, { 21427, 10, -4 }, { 33443, 10, -4 }, { 3771, 10, -3 }, { 45805, 10, -4 }, { -10045, 10, -4 }, { -17239, 10, -4 }, { 3129, 10, -4 }, { -318, 10, -2 }, { -38945, 10, -4 }, { -27331, 10, -4 }, { 11881, 10, -4 }, { 1443, 10, -3 }, { 24848, 10, -4 }, { 4139, 10, -3 }, { 43185, 10, -4 }, { 40081, 10, -4 }, { 55117, 10, -4 }, { 12216, 10, -4 }, { 26176, 10, -4 }, { -36333, 10, -4 }, { -6569, 10, -4 }, { -36955, 10, -4 }, { -35046, 10, -4 }, { 54124, 10, -4 }, { -31702, 10, -4 }, { -33386, 10, -4 }, { -31515, 10, -4 }, { -55309, 10, -4 }, { -57533, 10, -4 }, { -37021, 10, -4 } }, y { { -2216, 10, -4 }, { 6737, 10, -4 }, { 10727, 10, -4 }, { 19112, 10, -4 }, { -36819, 10, -4 }, { -629, 10, -4 }, { 17762, 10, -4 }, { -17638, 10, -4 }, { 12918, 10, -4 }, { -9309, 10, -4 }, { -1436, 10, -3 }, { -5354, 10, -4 }, { -2879, 10, -4 }, { 9746, 10, -4 }, { -4701, 10, -4 }, { 6823, 10, -4 }, { 12929, 10, -4 }, { 8403, 10, -4 }, { 11446, 10, -4 }, { -227, 10, -2 }, { -17539, 10, -4 }, { -1423, 10, -3 }, { -24673, 10, -4 }, { -9909, 10, -4 }, { -1157, 10, -3 }, { 18691, 10, -4 }, { 9548, 10, -4 }, { 18783, 10, -4 }, { 4446, 10, -4 }, { -358, 10, -4 }, { -24869, 10, -4 }, { 352, 10, -3 }, { 20795, 10, -4 }, { 18858, 10, -4 }, { -20653, 10, -4 }, { -18246, 10, -4 }, { 27392, 10, -4 }, { 20467, 10, -4 }, { 15712, 10, -4 }, { -39517, 10, -4 } }, z { { 9982, 10, -4 }, { -18375, 10, -4 }, { 18464, 10, -4 }, { -12688, 10, -4 }, { 2668, 10, -4 }, { 715, 10, -4 }, { -271, 10, -3 }, { 1499, 10, -4 }, { 8271, 10, -4 }, { 2881, 10, -4 }, { -10166, 10, -4 }, { -12039, 10, -4 }, { 2344, 10, -4 }, { 4662, 10, -4 }, { 119, 10, -4 }, { -2001, 10, -4 }, { -1035, 10, -4 }, { -3486, 10, -4 }, { 9917, 10, -4 }, { 978, 10, -4 }, { 9282, 10, -4 }, { -18579, 10, -4 }, { -8671, 10, -4 }, { -18018, 10, -4 }, { 6214, 10, -4 }, { 2007, 10, -4 }, { -1081, 10, -4 }, { -942, 10, -4 }, { -27228, 10, -4 }, { -8115, 10, -4 }, { 2774, 10, -4 }, { 17205, 10, -4 }, { 14129, 10, -4 }, { 19655, 10, -4 }, { -8829, 10, -4 }, { 891, 10, -3 }, { -865, 10, -3 }, { 1699, 10, -4 }, { 17152, 10, -4 }, { 2187, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E415300000001" }, { 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 { 349823, 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 { 81242, 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 { "10493431 412 18411704257973285393", "11132069 177 18335420157901194756", "11405975 8 18342457015672225394", "11543360 7 16200136690896844397", "12173636 292 18337390414324771525", "12403814 3 17385444310958581277", "13140716 1 18339359789552279129", "13214271 11 18271235118900324190", "13544592 145 18129113225009742902", "13675066 3 17531525382553383104", "14178342 30 18409445916492209826", "14790565 3 18266473005413908325", "15099037 37 18267860756301196754", "15309172 13 18264774259958621577", "15375358 24 18201994422071043624", "16945 1 18337391547869050741", "17980427 23 18115023138603809188", "18186145 218 18199468770652542909", "20279233 1 18202003213937702854", "20510252 161 18199187278665203545", "20645477 56 18410014312263364421", "20645477 70 16845014515979303438", "21501502 16 18189906498488202557", "22224240 67 18341057329328427137", "23227448 37 18335420200740403685", "23557571 272 18342465888963629062", "23558518 356 17972886036133402409", "23559900 14 18341620283197137430", "25147074 1 17969794166074992917", "2748010 2 18269828886246086421", "296302 2 17632573851146804084", "3545911 37 18410578353702903510", "495365 180 17346309341756383362", "5104073 3 18340758321783635074", "633830 44 17843400679225624765", "7615 1 17531247313696858438", "9709674 26 18343584023290181918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36232, 10, -2 }, { 943, 10, -2 }, { 246, 10, -2 }, { 122, 10, -2 }, { 89, 10, -2 }, { 221, 10, -2 }, { 1, 10, -1 }, { -346, 10, -2 }, { -226, 10, -2 }, { -293, 10, -2 }, { -13, 10, -2 }, { 101, 10, -2 }, { -36, 10, -2 }, { 88, 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 { 744813, 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 { 2087, 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, 35, 53, 29, 13, 49, 62, 28, 41, 33, 30, 50, 45, 42, 48, 59, 36, 58, 55, 61, 16, 34, 25, 37, 54, 21, 10, 9, 24, 60, 23, 51, 27, 44, 3, 17, 38, 57, 20, 2, 46, 52, 19, 47, 22, 32, 8, 18, 43, 5, 7, 12, 39, 14, 31, 56, 11, 15, 63, 6, 40, 4, 26 } } } } }, 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 { "27", "1 -0.56", "10 0.54", "12 0.28", "13 0.28", "14 0.28", "15 -0.07", "16 0.05", "17 0.04", "18 0.46", "19 0.27", "2 -0.68", "20 0.65", "28 0.15", "29 0.4", "3 -0.68", "31 0.4", "34 0.4", "37 0.4", "38 0.36", "39 0.36", "4 -0.68", "40 0.4", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.85", "9 -0.99" } }, { 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 { 7, 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "3 6 7 17 cation", "5 1 10 11 12 13 rings", "5 6 7 15 16 17 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }