PC-Compounds ::= { { id { id cid 59098328 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 44, 15, 4, 5, 24, 25, 6, 26, 27, 7, 28, 8, 29, 30, 11, 31, 32, 33, 34, 10, 12, 35, 36, 14, 37, 38, 13, 39, 15, 40, 41, 16, 42, 43, 18, 45, 23, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54, 55, 56, 57 }, order { single, single, double, 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, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 3, below 28, parity counterclockwise, type tetrahedral }, planar { left 7, ltop 5, lbottom 31, right 11, rtop 13, rbottom 39, parity same, type planar }, planar { left 14, ltop 10, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, 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, 53, 54, 55, 56, 57 }, conformers { { x { { 9838, 10, -4 }, { -37318, 10, -4 }, { 3132, 10, -3 }, { 3955, 10, -3 }, { 16429, 10, -4 }, { 54202, 10, -4 }, { 1404, 10, -3 }, { 62356, 10, -4 }, { -36454, 10, -4 }, { -35954, 10, -4 }, { 7421, 10, -4 }, { -34494, 10, -4 }, { 1272, 10, -4 }, { -22733, 10, -4 }, { -35485, 10, -4 }, { 1032, 10, -3 }, { -1295, 10, -3 }, { -12477, 10, -4 }, { -76, 10, -3 }, { 9414, 10, -4 }, { 318, 10, -4 }, { 5796, 10, -4 }, { -33653, 10, -4 }, { 35689, 10, -4 }, { 32157, 10, -4 }, { 35315, 10, -4 }, { 39014, 10, -4 }, { 12174, 10, -4 }, { 5853, 10, -3 }, { 54876, 10, -4 }, { 17906, 10, -4 }, { 58469, 10, -4 }, { 62151, 10, -4 }, { 72789, 10, -4 }, { -29027, 10, -4 }, { -4622, 10, -3 }, { -38559, 10, -4 }, { -43745, 10, -4 }, { 6415, 10, -4 }, { -24611, 10, -4 }, { -42092, 10, -4 }, { -7159, 10, -4 }, { -3217, 10, -4 }, { 336, 10, -4 }, { -21514, 10, -4 }, { 17768, 10, -4 }, { -19991, 10, -4 }, { -16877, 10, -4 }, { -3388, 10, -4 }, { -8177, 10, -4 }, { -6357, 10, -4 }, { 16251, 10, -4 }, { 6036, 10, -4 }, { 15378, 10, -4 }, { -23605, 10, -4 }, { -34905, 10, -4 }, { -41155, 10, -4 } }, y { { -10202, 10, -4 }, { -17437, 10, -4 }, { -6598, 10, -4 }, { -5204, 10, -4 }, { -9625, 10, -4 }, { -2106, 10, -4 }, { -22504, 10, -4 }, { -334, 10, -4 }, { 4422, 10, -4 }, { 15022, 10, -4 }, { -23209, 10, -4 }, { -9971, 10, -4 }, { -11898, 10, -4 }, { 15465, 10, -4 }, { -20368, 10, -4 }, { -5156, 10, -4 }, { 32358, 10, -4 }, { 23199, 10, -4 }, { 17208, 10, -4 }, { 7816, 10, -4 }, { 35132, 10, -4 }, { 28707, 10, -4 }, { -34716, 10, -4 }, { -14453, 10, -4 }, { 2626, 10, -4 }, { 2824, 10, -4 }, { -14446, 10, -4 }, { -1021, 10, -4 }, { -1022, 10, -3 }, { 7049, 10, -4 }, { -31656, 10, -4 }, { 7932, 10, -4 }, { -9428, 10, -4 }, { 1871, 10, -4 }, { 6692, 10, -4 }, { 5159, 10, -4 }, { 24817, 10, -4 }, { 12882, 10, -4 }, { -33068, 10, -4 }, { -1108, 10, -3 }, { -1237, 10, -3 }, { -16146, 10, -4 }, { -4972, 10, -4 }, { -11432, 10, -4 }, { 913, 10, -3 }, { -11258, 10, -4 }, { 28852, 10, -4 }, { 42038, 10, -4 }, { 2305, 10, -3 }, { 12294, 10, -4 }, { 21357, 10, -4 }, { 11752, 10, -4 }, { 4333, 10, -3 }, { 32267, 10, -4 }, { -36076, 10, -4 }, { -41295, 10, -4 }, { -37314, 10, -4 } }, z { { -26587, 10, -4 }, { 16676, 10, -4 }, { -16179, 10, -4 }, { -3301, 10, -4 }, { -13947, 10, -4 }, { -6431, 10, -4 }, { -6547, 10, -4 }, { 6279, 10, -4 }, { -1341, 10, -4 }, { -12425, 10, -4 }, { 5115, 10, -4 }, { -6161, 10, -4 }, { 12924, 10, -4 }, { -1952, 10, -3 }, { 4874, 10, -4 }, { 22827, 10, -4 }, { -3768, 10, -4 }, { -15653, 10, -4 }, { 20334, 10, -4 }, { 26129, 10, -4 }, { 2803, 10, -4 }, { 13244, 10, -4 }, { 653, 10, -4 }, { -22496, 10, -4 }, { -2208, 10, -3 }, { 2851, 10, -4 }, { 2565, 10, -4 }, { -8698, 10, -4 }, { -12396, 10, -4 }, { -12423, 10, -4 }, { -10954, 10, -4 }, { 12312, 10, -4 }, { 12369, 10, -4 }, { 3813, 10, -4 }, { 6382, 10, -4 }, { 3619, 10, -4 }, { -8253, 10, -4 }, { -1985, 10, -3 }, { 963, 10, -3 }, { -10757, 10, -4 }, { -13685, 10, -4 }, { 18528, 10, -4 }, { 5772, 10, -4 }, { -24903, 10, -4 }, { -28265, 10, -4 }, { 2788, 10, -3 }, { 3843, 10, -4 }, { -7152, 10, -4 }, { -21619, 10, -4 }, { 14077, 10, -4 }, { 28822, 10, -4 }, { 33615, 10, -4 }, { -1521, 10, -4 }, { 16966, 10, -4 }, { -342, 10, -3 }, { 9297, 10, -4 }, { -6855, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385C4D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 169041, 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 { 25372, 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 { "10838868 49 18191276387361771210", "12054548 360 18410292510465085763", "12156800 1 17243265422651515132", "14251757 17 18413105048461074528", "15003188 3 18057024832404984869", "20397935 3 18048293588529268673", "20429585 67 17775280535089892072", "23419403 2 17988075724667160216", "3493558 16 18113338587932046110", "469060 322 18043840673520736689", "6287921 2 17838624710036717563", "77296 10 18115864097643272962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46159, 10, -2 }, { 874, 10, -2 }, { 412, 10, -2 }, { 246, 10, -2 }, { 965, 10, -2 }, { 142, 10, -2 }, { 46, 10, -2 }, { -359, 10, -2 }, { -173, 10, -2 }, { -377, 10, -2 }, { 34, 10, -2 }, { 35, 10, -2 }, { 45, 10, -2 }, { 193, 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 { 868755, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2846, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 29, 75, 52, 14, 53, 51, 99, 45, 105, 4, 11, 91, 92, 27, 22, 13, 61, 115, 101, 44, 86, 17, 47, 34, 106, 6, 84, 54, 114, 97, 21, 111, 83, 68, 58, 74, 3, 7, 18, 93, 56, 62, 20, 95, 100, 10, 25, 59, 90, 36, 87, 33, 60, 65, 76, 26, 46, 113, 23, 80, 2, 89, 64, 24, 63, 85, 55, 107, 19, 50, 72, 94, 77, 41, 48, 88, 8, 30, 67, 112, 96, 82, 49, 98, 78, 71, 37, 66, 81, 57, 104, 73, 16, 5, 35, 40, 69, 79, 12, 28, 43, 38, 42, 109, 15, 39, 108, 9, 103, 31, 102, 110, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "10 0.14", "11 -0.29", "12 0.06", "13 0.28", "14 -0.29", "15 0.45", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.57", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.06", "31 0.15", "39 0.15", "44 0.4", "45 0.15", "46 0.15", "49 0.15", "5 0.42", "52 0.15", "53 0.15", "54 0.15", "7 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 8 hydrophobe", "4 9 10 12 14 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }