PC-Compounds ::= { { id { id cid 73603996 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 22, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 9, 43, 14, 19, 27, 32, 21, 61, 23, 32, 12, 14, 39, 10, 11, 12, 14, 16, 38, 13, 18, 15, 17, 19, 19, 40, 26, 41, 21, 23, 20, 42, 21, 29, 24, 28, 30, 44, 25, 25, 45, 46, 47, 48, 32, 34, 31, 33, 49, 35, 50, 51, 53, 54, 55, 33, 52, 36, 37, 56, 57, 58, 59, 60, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 11, bottom 10, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 24, top 30, bottom 28, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 31, bottom 33, below 49, parity clockwise, type tetrahedral }, planar { left 16, ltop 10, lbottom 41, right 26, rtop 34, rbottom 32, parity opposite, type planar }, planar { left 30, ltop 22, lbottom 52, right 33, rtop 57, rbottom 27, parity opposite, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -5651, 10, -4 }, { -30545, 10, -4 }, { 32923, 10, -4 }, { -33024, 10, -4 }, { 38377, 10, -4 }, { 50114, 10, -4 }, { -51011, 10, -4 }, { -878, 10, -3 }, { -2323, 10, -4 }, { -15135, 10, -4 }, { 9307, 10, -4 }, { 1715, 10, -4 }, { 21299, 10, -4 }, { -19685, 10, -4 }, { 13656, 10, -4 }, { -24815, 10, -4 }, { 30367, 10, -4 }, { 8148, 10, -4 }, { 23349, 10, -4 }, { 1837, 10, -3 }, { 2921, 10, -3 }, { 8396, 10, -4 }, { 38948, 10, -4 }, { 20115, 10, -4 }, { 33318, 10, -4 }, { -3387, 10, -3 }, { -21932, 10, -4 }, { 12232, 10, -4 }, { 16911, 10, -4 }, { 3299, 10, -4 }, { -25974, 10, -4 }, { -40108, 10, -4 }, { -9239, 10, -4 }, { -38246, 10, -4 }, { 16913, 10, -4 }, { -38644, 10, -4 }, { -27987, 10, -4 }, { -12625, 10, -4 }, { -8653, 10, -4 }, { 16486, 10, -4 }, { -23338, 10, -4 }, { -911, 10, -4 }, { -10514, 10, -4 }, { 265, 10, -4 }, { 22347, 10, -4 }, { 1635, 10, -3 }, { 32486, 10, -4 }, { 40934, 10, -4 }, { -20874, 10, -4 }, { 3532, 10, -4 }, { 20035, 10, -4 }, { 10817, 10, -4 }, { 14716, 10, -4 }, { 873, 10, -3 }, { 2599, 10, -3 }, { -18129, 10, -4 }, { -1045, 10, -3 }, { -48398, 10, -4 }, { -31782, 10, -4 }, { -38342, 10, -4 }, { 35588, 10, -4 }, { 26853, 10, -4 }, { 1765, 10, -3 }, { 9905, 10, -4 }, { -41082, 10, -4 }, { -37284, 10, -4 }, { -47314, 10, -4 }, { -18845, 10, -4 }, { -30826, 10, -4 }, { -35952, 10, -4 } }, y { { -8322, 10, -4 }, { -41835, 10, -4 }, { -17468, 10, -4 }, { 15106, 10, -4 }, { 8316, 10, -4 }, { 389, 10, -4 }, { 2294, 10, -4 }, { -38959, 10, -4 }, { -19842, 10, -4 }, { -25434, 10, -4 }, { -15462, 10, -4 }, { -30495, 10, -4 }, { -13056, 10, -4 }, { -36245, 10, -4 }, { -30659, 10, -4 }, { -14525, 10, -4 }, { -4054, 10, -4 }, { -1166, 10, -3 }, { -19891, 10, -4 }, { -4463, 10, -4 }, { -94, 10, -4 }, { 26429, 10, -4 }, { 4303, 10, -4 }, { 17637, 10, -4 }, { 18032, 10, -4 }, { -7937, 10, -4 }, { 19061, 10, -4 }, { 4126, 10, -3 }, { -52, 10, -3 }, { 22572, 10, -4 }, { 32773, 10, -4 }, { 35, 10, -2 }, { 19547, 10, -4 }, { -10289, 10, -4 }, { 45637, 10, -4 }, { 317, 10, -2 }, { 42652, 10, -4 }, { -31079, 10, -4 }, { -46332, 10, -4 }, { -37855, 10, -4 }, { -1102, 10, -3 }, { -13837, 10, -4 }, { -1124, 10, -3 }, { 24988, 10, -4 }, { 20227, 10, -4 }, { 7415, 10, -4 }, { 23996, 10, -4 }, { 23, 10, -1 }, { 11982, 10, -4 }, { 47319, 10, -4 }, { 43448, 10, -4 }, { 22577, 10, -4 }, { 10174, 10, -4 }, { -5971, 10, -4 }, { -288, 10, -3 }, { 3673, 10, -3 }, { 17159, 10, -4 }, { -14391, 10, -4 }, { -17216, 10, -4 }, { -931, 10, -4 }, { 11227, 10, -4 }, { 41767, 10, -4 }, { 56564, 10, -4 }, { 4258, 10, -3 }, { 414, 10, -2 }, { 24554, 10, -4 }, { 28546, 10, -4 }, { 44156, 10, -4 }, { 52466, 10, -4 }, { 39556, 10, -4 } }, z { { -9722, 10, -4 }, { -5011, 10, -4 }, { -20656, 10, -4 }, { 8502, 10, -4 }, { 24393, 10, -4 }, { -6296, 10, -4 }, { 13603, 10, -4 }, { -133, 10, -2 }, { -1706, 10, -4 }, { 4839, 10, -4 }, { 675, 10, -3 }, { -11307, 10, -4 }, { -18, 10, -3 }, { -5002, 10, -4 }, { -17257, 10, -4 }, { 8618, 10, -4 }, { 5432, 10, -4 }, { 20177, 10, -4 }, { -13423, 10, -4 }, { 26338, 10, -4 }, { 18795, 10, -4 }, { -9747, 10, -4 }, { -3144, 10, -4 }, { -14901, 10, -4 }, { -6944, 10, -4 }, { 1168, 10, -4 }, { -302, 10, -4 }, { -9828, 10, -4 }, { 40663, 10, -4 }, { 3966, 10, -4 }, { -5679, 10, -4 }, { 8106, 10, -4 }, { 7856, 10, -4 }, { -12903, 10, -4 }, { -23553, 10, -4 }, { -14132, 10, -4 }, { 5788, 10, -4 }, { 13939, 10, -4 }, { -20255, 10, -4 }, { -24829, 10, -4 }, { 18849, 10, -4 }, { 25746, 10, -4 }, { -17616, 10, -4 }, { -16974, 10, -4 }, { -25326, 10, -4 }, { -15674, 10, -4 }, { 2193, 10, -4 }, { -13088, 10, -4 }, { -8544, 10, -4 }, { -7002, 10, -4 }, { -2442, 10, -4 }, { 11838, 10, -4 }, { 415, 10, -2 }, { 45504, 10, -4 }, { 46317, 10, -4 }, { -12209, 10, -4 }, { 18424, 10, -4 }, { -13016, 10, -4 }, { -18311, 10, -4 }, { -18576, 10, -4 }, { 3321, 10, -3 }, { -25967, 10, -4 }, { -2387, 10, -3 }, { -31388, 10, -4 }, { -18605, 10, -4 }, { -22317, 10, -4 }, { -8237, 10, -4 }, { 11613, 10, -4 }, { 1812, 10, -4 }, { 12635, 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 "04631B9C00000001" }, { 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 { 1342608, 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 { 66084, 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 { "10165383 225 18059308590458325323", "10675989 125 16609127864553314287", "11513181 2 18200596882546879487", "11578080 2 17487622059613840824", "12156800 1 15013072008857935517", "12422481 6 18196070172317654418", "13122387 1 17905332827559617357", "13140716 1 18193004939545784155", "133893 2 17102805131474473098", "1361 2 18050558552982693445", "15001296 14 18192432093903693829", "15297060 5 18056199076911900360", "20691752 17 17615967704074395125", "20764821 26 18120656825351282085", "20775438 99 17474351745178792517", "21033648 29 18200866262848166073", "21857420 4 15904560726758022167", "23559900 14 17762056536848752277", "3052486 1 18189620428091579358", "484985 159 14498864312186729842", "5895379 119 18341050843025658130", "6287921 2 18199761266794792871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71538, 10, -2 }, { 73, 10, -1 }, { 599, 10, -2 }, { 251, 10, -2 }, { 26, 10, -1 }, { 24, 10, -1 }, { -201, 10, -2 }, { 187, 10, -2 }, { -49, 10, -2 }, { 314, 10, -2 }, { 394, 10, -2 }, { -22, 10, -1 }, { -4, 10, -2 }, { -46, 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 { 1545558, 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 { 3928, 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, 5, 2, 3, 4, 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 { "39", "1 -0.68", "10 0.2", "11 -0.14", "12 -0.03", "13 0.09", "14 0.57", "15 -0.14", "16 -0.29", "17 0.09", "18 -0.15", "19 0.47", "2 -0.57", "20 -0.14", "21 0.08", "22 0.14", "23 0.42", "25 0.06", "26 -0.12", "27 0.42", "29 0.14", "3 -0.57", "30 -0.29", "32 0.71", "33 -0.29", "34 0.14", "39 0.37", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "5 -0.53", "52 0.15", "57 0.15", "6 -0.57", "61 0.45", "7 -0.57", "8 -0.54", "9 0.56" } }, { 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 { 32, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 31 36 37 hydrophobe", "5 8 9 10 12 14 rings", "6 11 13 17 18 20 21 rings", "6 9 11 12 13 15 19 rings" } } }, count { heavy-atom 37, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 582 } } }