PC-Compounds ::= { { id { id cid 11384163 }, 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, 49, 50, 51, 52 }, 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, 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, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 31 }, aid2 { 6, 7, 8, 17, 5, 9, 10, 18, 12, 13, 14, 19, 11, 15, 16, 20, 6, 7, 33, 10, 34, 9, 35, 9, 10, 36, 37, 38, 12, 13, 39, 16, 40, 15, 41, 15, 16, 42, 43, 44, 21, 45, 22, 46, 23, 47, 24, 48, 25, 49, 26, 50, 27, 51, 28, 52, 29, 31, 30, 32, 30, 32 }, order { 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, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, triple, triple, triple, triple, single, single } }, stereo { planar { left 17, ltop 1, lbottom 45, right 21, rtop 25, rbottom 49, parity same, type planar }, planar { left 18, ltop 2, lbottom 46, right 22, rtop 26, rbottom 50, parity same, type planar }, planar { left 19, ltop 3, lbottom 47, right 23, rtop 27, rbottom 51, parity same, type planar }, planar { left 20, ltop 4, lbottom 48, right 24, rtop 28, rbottom 52, parity same, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -36142, 10, -4 }, { -36147, 10, -4 }, { 36148, 10, -4 }, { 36144, 10, -4 }, { -47041, 10, -4 }, { -36254, 10, -4 }, { -4702, 10, -3 }, { -25348, 10, -4 }, { -36216, 10, -4 }, { -2537, 10, -3 }, { 25349, 10, -4 }, { 36216, 10, -4 }, { 25372, 10, -4 }, { 47044, 10, -4 }, { 36256, 10, -4 }, { 47021, 10, -4 }, { -36573, 10, -4 }, { -36581, 10, -4 }, { 36584, 10, -4 }, { 36578, 10, -4 }, { -27078, 10, -4 }, { -27086, 10, -4 }, { 27086, 10, -4 }, { 27081, 10, -4 }, { -15429, 10, -4 }, { -15433, 10, -4 }, { 15427, 10, -4 }, { 15424, 10, -4 }, { -56, 10, -2 }, { 5595, 10, -4 }, { -5602, 10, -4 }, { 5593, 10, -4 }, { -55936, 10, -4 }, { -36309, 10, -4 }, { -55898, 10, -4 }, { -16449, 10, -4 }, { -3624, 10, -3 }, { -16488, 10, -4 }, { 16449, 10, -4 }, { 36239, 10, -4 }, { 16491, 10, -4 }, { 55939, 10, -4 }, { 36312, 10, -4 }, { 55898, 10, -4 }, { -45081, 10, -4 }, { -45092, 10, -4 }, { 451, 10, -2 }, { 45091, 10, -4 }, { -28246, 10, -4 }, { -28255, 10, -4 }, { 28258, 10, -4 }, { 28251, 10, -4 } }, y { { 10107, 10, -4 }, { -10106, 10, -4 }, { 1011, 10, -3 }, { -10111, 10, -4 }, { 607, 10, -4 }, { 11512, 10, -4 }, { -626, 10, -4 }, { -641, 10, -4 }, { -11511, 10, -4 }, { 662, 10, -4 }, { 637, 10, -4 }, { 11509, 10, -4 }, { -659, 10, -4 }, { -602, 10, -4 }, { -11508, 10, -4 }, { 623, 10, -4 }, { 2102, 10, -3 }, { -21015, 10, -4 }, { 21024, 10, -4 }, { -21028, 10, -4 }, { 30427, 10, -4 }, { -3042, 10, -3 }, { 30424, 10, -4 }, { -30432, 10, -4 }, { 3091, 10, -3 }, { -30906, 10, -4 }, { 30905, 10, -4 }, { -30909, 10, -4 }, { 31158, 10, -4 }, { 31155, 10, -4 }, { -31157, 10, -4 }, { -31157, 10, -4 }, { 122, 10, -3 }, { 2077, 10, -3 }, { -1255, 10, -4 }, { -1346, 10, -4 }, { -20768, 10, -4 }, { 1382, 10, -4 }, { 1338, 10, -4 }, { 20764, 10, -4 }, { -1377, 10, -4 }, { -1212, 10, -4 }, { -20764, 10, -4 }, { 125, 10, -3 }, { 21605, 10, -4 }, { -21598, 10, -4 }, { 21612, 10, -4 }, { -21619, 10, -4 }, { 38256, 10, -4 }, { -38247, 10, -4 }, { 38253, 10, -4 }, { -38264, 10, -4 } }, z { { -8513, 10, -4 }, { 8507, 10, -4 }, { 8502, 10, -4 }, { -8508, 10, -4 }, { 7642, 10, -4 }, { 668, 10, -3 }, { -7678, 10, -4 }, { -768, 10, -3 }, { -6687, 10, -4 }, { 7701, 10, -4 }, { -768, 10, -3 }, { -6692, 10, -4 }, { 7703, 10, -4 }, { 7642, 10, -4 }, { 6685, 10, -4 }, { -7679, 10, -4 }, { -18027, 10, -4 }, { 18024, 10, -4 }, { 18013, 10, -4 }, { -18017, 10, -4 }, { -18957, 10, -4 }, { 18962, 10, -4 }, { 18957, 10, -4 }, { -1895, 10, -3 }, { -10839, 10, -4 }, { 10848, 10, -4 }, { 10851, 10, -4 }, { -1084, 10, -3 }, { -395, 10, -3 }, { 3968, 10, -4 }, { 3965, 10, -4 }, { -3955, 10, -4 }, { 13787, 10, -4 }, { 12296, 10, -4 }, { -13847, 10, -4 }, { -1381, 10, -3 }, { -12303, 10, -4 }, { 13854, 10, -4 }, { -13808, 10, -4 }, { -12312, 10, -4 }, { 13856, 10, -4 }, { 13787, 10, -4 }, { 12306, 10, -4 }, { -13849, 10, -4 }, { -24758, 10, -4 }, { 24754, 10, -4 }, { 24736, 10, -4 }, { -24743, 10, -4 }, { -26394, 10, -4 }, { 26403, 10, -4 }, { 26393, 10, -4 }, { -26383, 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 "00ADB56300000001" }, { 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 { 1553693, 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 { 10149, 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 { "10675989 125 17397811389561398085", "10815517 723 15237507260130918467", "10974685 15 17830738647875874732", "11828532 37 17533218807039803283", "12100795 323 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Scientific Software", release "2019.06.18" }, value fvec { { 65854, 10, -2 }, { 1039, 10, -2 }, { 503, 10, -2 }, { 193, 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 }, { 441, 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 { 1583599, 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 { 3322, 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 "2010.07.16" }, 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 0.12", "17 -0.27", "18 -0.27", "19 -0.27", "2 0.12", "20 -0.27", "21 -0.09", "22 -0.09", "23 -0.09", "24 -0.09", "25 -0.06", "26 -0.06", "27 -0.06", "28 -0.06", "3 0.12", "4 0.12", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 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 { 0, 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 { "2", "8 1 2 5 6 7 8 9 10 rings", "8 3 4 11 12 13 14 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }