PC-Compound ::= { id { id cid 7774609 }, 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 }, element { s, o, o, n, n, n, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 12, 19, 25, 25, 9, 13, 21, 12, 20, 28, 8, 11, 12, 14, 29, 30, 15, 16, 11, 17, 18, 31, 22, 32, 33, 25, 34, 35, 17, 36, 18, 37, 38, 39, 20, 23, 24, 40, 41, 42, 28, 43, 44, 26, 45, 27, 46, 27, 47, 48 }, order { single, single, single, double, single, single, single, double, single, triple, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 12, right 11, rtop 10, rbottom 31, 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 }, conformers { { x { { -36554, 10, -4 }, { -13154, 10, -4 }, { -461, 10, -4 }, { 50877, 10, -4 }, { -33801, 10, -4 }, { 80214, 10, -4 }, { -13661, 10, -4 }, { -8269, 10, -4 }, { 36947, 10, -4 }, { 9549, 10, -4 }, { -497, 10, -3 }, { -27655, 10, -4 }, { 60084, 10, -4 }, { -13723, 10, -4 }, { 31831, 10, -4 }, { 28285, 10, -4 }, { 18054, 10, -4 }, { 14508, 10, -4 }, { -50542, 10, -4 }, { -47099, 10, -4 }, { 56163, 10, -4 }, { 63417, 10, -4 }, { -63619, 10, -4 }, { -57119, 10, -4 }, { -8603, 10, -4 }, { -73344, 10, -4 }, { -70159, 10, -4 }, { 72806, 10, -4 }, { -10598, 10, -4 }, { 2669, 10, -4 }, { -8545, 10, -4 }, { 69361, 10, -4 }, { 56283, 10, -4 }, { -11099, 10, -4 }, { -24661, 10, -4 }, { 38047, 10, -4 }, { 31861, 10, -4 }, { 14185, 10, -4 }, { 786, 10, -3 }, { 54961, 10, -4 }, { 66879, 10, -4 }, { 51294, 10, -4 }, { 54479, 10, -4 }, { 67947, 10, -4 }, { -66179, 10, -4 }, { -54741, 10, -4 }, { -83529, 10, -4 }, { -77855, 10, -4 } }, y { { -3083, 10, -4 }, { -48982, 10, -4 }, { -38578, 10, -4 }, { 2451, 10, -4 }, { 11084, 10, -4 }, { 17233, 10, -4 }, { 63, 10, -4 }, { -13285, 10, -4 }, { 4054, 10, -4 }, { 7195, 10, -4 }, { 8861, 10, -4 }, { 3453, 10, -4 }, { 10356, 10, -4 }, { -25288, 10, -4 }, { 9983, 10, -4 }, { -296, 10, -4 }, { 11564, 10, -4 }, { 1284, 10, -4 }, { 5, 10, -1 }, { 12106, 10, -4 }, { -7219, 10, -4 }, { 3303, 10, -4 }, { 5049, 10, -4 }, { 19516, 10, -4 }, { -38991, 10, -4 }, { 12461, 10, -4 }, { 19609, 10, -4 }, { 11098, 10, -4 }, { -14344, 10, -4 }, { -13735, 10, -4 }, { 18461, 10, -4 }, { 11903, 10, -4 }, { 20509, 10, -4 }, { -24236, 10, -4 }, { -25659, 10, -4 }, { 13672, 10, -4 }, { -4863, 10, -4 }, { 16223, 10, -4 }, { -2129, 10, -4 }, { -3711, 10, -4 }, { -887, 10, -3 }, { -16972, 10, -4 }, { 1107, 10, -4 }, { -6449, 10, -4 }, { -508, 10, -4 }, { 25135, 10, -4 }, { 12633, 10, -4 }, { 25318, 10, -4 } }, z { { -1425, 10, -3 }, { 3705, 10, -4 }, { -12185, 10, -4 }, { 10969, 10, -4 }, { 7125, 10, -4 }, { -24755, 10, -4 }, { -651, 10, -4 }, { -57, 10, -2 }, { 9443, 10, -4 }, { 6439, 10, -4 }, { 4844, 10, -4 }, { -136, 10, -3 }, { 3043, 10, -4 }, { 2043, 10, -4 }, { -2099, 10, -4 }, { 19475, 10, -4 }, { -3611, 10, -4 }, { 17964, 10, -4 }, { -8224, 10, -4 }, { 3314, 10, -4 }, { 20381, 10, -4 }, { -10062, 10, -4 }, { -13339, 10, -4 }, { 9948, 10, -4 }, { -2521, 10, -4 }, { -6582, 10, -4 }, { 4912, 10, -4 }, { -18265, 10, -4 }, { -16376, 10, -4 }, { -537, 10, -3 }, { 8551, 10, -4 }, { 8728, 10, -4 }, { 1291, 10, -4 }, { 12651, 10, -4 }, { 1503, 10, -4 }, { -10172, 10, -4 }, { 28655, 10, -4 }, { -12637, 10, -4 }, { 25856, 10, -4 }, { 30686, 10, -4 }, { 18776, 10, -4 }, { 19261, 10, -4 }, { -15973, 10, -4 }, { -7861, 10, -4 }, { -22309, 10, -4 }, { 18936, 10, -4 }, { -10373, 10, -4 }, { 10034, 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 "0076A19100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831193, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 458, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 14851607695933411248", "102385 1 17764297736683599521", "10369192 42 18333449829381443077", "11796584 16 18272649100082077114", "11991303 11 18334855056285852599", "12166972 35 12391506507813561978", "12236239 1 18261103067521279257", "13540713 4 17843397651442252800", "13914758 101 14189584013385479729", "14840074 17 18040711463465204501", "15131766 46 16951134014332017948", "15183329 4 18412826876177434796", "15276724 80 17458340836674610812", "15629462 23 15698011734094442819", "15927050 60 18342734122361968543", "16090146 7 18269855193026406376", "20505436 4 17894912949358226458", "21033650 10 17631472110420894248", "21781055 127 18200601280983604968", "23559900 14 15697701701748097729", "23569917 315 18413383233752403831", "23569943 247 16342595941800455766", "23576562 1 18116156760260879253", "249057 3 18412265064928507996", "27425 322 17822300119460501598", "3411729 13 18269269055124867299", "4058900 60 18337955567617488627", "4073 2 18200018690265798408", "5265222 85 18196941178557495366", "5385378 56 18270679741396453531", "59682541 35 14924235936479943665", "59755656 215 17417809517737571117", "59755656 520 18340757204981361103", "6898599 12 18193280921512648124" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55339, 10, -2 }, { 2031, 10, -2 }, { 33, 10, -1 }, { 177, 10, -2 }, { 902, 10, -2 }, { 696, 10, -2 }, { 17, 10, -2 }, { -1652, 10, -2 }, { 735, 10, -2 }, { -224, 10, -2 }, { 44, 10, -2 }, { 318, 10, -2 }, { -37, 10, -2 }, { -239, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1170228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 31, 11, 33, 68, 73, 13, 48, 44, 66, 60, 75, 69, 72, 38, 59, 53, 70, 54, 64, 77, 79, 14, 58, 30, 50, 52, 76, 61, 40, 57, 80, 41, 36, 78, 5, 8, 35, 67, 23, 74, 9, 62, 43, 55, 47, 12, 18, 65, 37, 1, 56, 71, 7, 46, 63, 17, 28, 34, 3, 20, 51, 10, 32, 45, 22, 42, 24, 26, 4, 27, 6, 39, 19, 49, 16, 29, 21, 15, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.08", "10 0.03", "11 -0.18", "12 0.33", "13 0.37", "14 -0.11", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.04", "2 -0.9", "20 0.23", "21 0.37", "22 0.2", "23 -0.15", "24 -0.15", "25 0.91", "26 -0.15", "27 -0.15", "28 0.36", "3 -0.9", "31 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.56", "7 -0.09", "8 0.14", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "3 2 3 25 anion", "5 1 5 12 19 20 rings", "6 19 20 23 24 26 27 rings", "6 9 10 15 16 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }