PC-Compounds ::= { { id { id cid 71483116 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 6, 5, 14, 15, 5, 6, 7, 8, 9, 10, 16, 11, 17, 12, 18, 12, 19, 13, 15, 20, 14, 21, 22 }, order { single, double, single, triple, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -12812, 10, -4 }, { 4376, 10, -4 }, { 43915, 10, -4 }, { -12251, 10, -4 }, { 1816, 10, -4 }, { -19744, 10, -4 }, { -18262, 10, -4 }, { 11616, 10, -4 }, { -33248, 10, -4 }, { -31766, 10, -4 }, { 24897, 10, -4 }, { -39259, 10, -4 }, { 2793, 10, -3 }, { 174, 10, -2 }, { 35391, 10, -4 }, { -12584, 10, -4 }, { 9016, 10, -4 }, { -39234, 10, -4 }, { -36448, 10, -4 }, { -49773, 10, -4 }, { 38171, 10, -4 }, { 1923, 10, -3 } }, y { { 3198, 10, -4 }, { 17095, 10, -4 }, { -19116, 10, -4 }, { 337, 10, -4 }, { 3882, 10, -4 }, { -251, 10, -4 }, { -2533, 10, -4 }, { -5826, 10, -4 }, { -371, 10, -3 }, { -5992, 10, -4 }, { -1709, 10, -4 }, { -6581, 10, -4 }, { 11799, 10, -4 }, { 20719, 10, -4 }, { -11313, 10, -4 }, { -2123, 10, -4 }, { -16329, 10, -4 }, { -4218, 10, -4 }, { -8226, 10, -4 }, { -9274, 10, -4 }, { 1539, 10, -3 }, { 31363, 10, -4 } }, z { { -25142, 10, -4 }, { 3286, 10, -4 }, { -1677, 10, -4 }, { 2073, 10, -4 }, { 2002, 10, -4 }, { -9677, 10, -4 }, { 14329, 10, -4 }, { 697, 10, -4 }, { -9171, 10, -4 }, { 14834, 10, -4 }, { 709, 10, -4 }, { 3084, 10, -4 }, { 2007, 10, -4 }, { 3254, 10, -4 }, { -608, 10, -4 }, { 23596, 10, -4 }, { -308, 10, -4 }, { -18232, 10, -4 }, { 24376, 10, -4 }, { 348, 10, -3 }, { 2058, 10, -4 }, { 4293, 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 "0442BEEC00000002" }, { 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 { 407569, 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 { 20298, 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 { "10465860 71 16081093696570703199", "11137873 295 18337668624751764463", "12186901 62 16298383531217318471", "12236239 1 17489310827489806705", "12251169 10 15697993029258374650", "13296908 3 18260264161518185594", "13296909 8 16486970635678097057", "13538477 17 16844723274030696421", "15219456 202 18041275568780600385", "15669948 3 15912760734174899837", "16945 1 18267586982032003832", "17844478 74 17967530203114398229", "1813 80 17987813916809830740", "18175812 5 17968096464571916271", "18186145 218 17822004302896717833", "19049666 15 17823116974193590377", "19422 9 17846498179347706679", "200 152 18202558480289518643", "20279233 1 17894906381857066129", "20300324 65 15502664771509769806", "20361792 2 18272363149116272372", "20645476 183 17488181698041903517", "20645477 70 18410284830831549510", "20871998 22 17986967254043722086", "20871999 31 15791736317117172699", "21061003 4 18409733932529753059", "22094290 60 16732986396837241022", "22112679 90 17131828802352824152", "2255824 54 18201161061240410244", "22802520 49 17532076241978680893", "23175994 123 18334862679683354532", "232386 152 16199859661258472086", "23557571 272 17022901302212590908", "23559900 14 17022612075220447410", "23598291 2 17703516557637288044", "3286 77 18408608088684357995", "43471831 8 15841283579608523927", "45790113 50 18340779212135309793", "474 4 17485070131596414112", "6049 1 17967247615493329124", "77492 1 17489591211660920665", "84936 31 17972046000412258988", "90316 7 16630252428473917345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3006, 10, -1 }, { 696, 10, -2 }, { 155, 10, -2 }, { 151, 10, -2 }, { 173, 10, -2 }, { 24, 10, -2 }, { -18, 10, -2 }, { -297, 10, -2 }, { -154, 10, -2 }, { 2, 10, -1 }, { -14, 10, -2 }, { 18, 10, -2 }, { 48, 10, -2 }, { 188, 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 { 645343, 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 { 1631, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 3, 4, 1, 5, 6 } } } } }, 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 { "21", "1 -0.18", "10 -0.15", "11 0.07", "12 -0.15", "13 -0.15", "14 0.16", "15 0.48", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "3 -0.56", "5 0.31", "6 0.18", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 1, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 5 8 11 13 14 rings", "6 4 6 7 9 10 12 rings" } } }, count { heavy-atom 15, 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 } } }