PC-Compounds ::= { { id { id cid 71920 }, 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 }, element { p, o, o, o, o, o, o, n, 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 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 2, 3, 5, 6, 13, 15, 14, 35, 16, 36, 9, 10, 11, 12, 13, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 15, 16, 30, 31, 32, 33, 34 }, order { single, single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 16, bottom 15, below 30, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -5117, 10, -4 }, { 6209, 10, -4 }, { -15396, 10, -4 }, { -22346, 10, -4 }, { -12257, 10, -4 }, { 1279, 10, -4 }, { -44277, 10, -4 }, { 32704, 10, -4 }, { 23912, 10, -4 }, { 40227, 10, -4 }, { 4267, 10, -3 }, { 24009, 10, -4 }, { 14211, 10, -4 }, { -29811, 10, -4 }, { -20522, 10, -4 }, { -35493, 10, -4 }, { 18629, 10, -4 }, { 30386, 10, -4 }, { 44871, 10, -4 }, { 47966, 10, -4 }, { 33459, 10, -4 }, { 3708, 10, -3 }, { 48889, 10, -4 }, { 48846, 10, -4 }, { 174, 10, -2 }, { 18307, 10, -4 }, { 30616, 10, -4 }, { 19358, 10, -4 }, { 7454, 10, -4 }, { -37856, 10, -4 }, { -12185, 10, -4 }, { -25927, 10, -4 }, { -41175, 10, -4 }, { -27605, 10, -4 }, { -18483, 10, -4 }, { -39139, 10, -4 } }, y { { -23528, 10, -4 }, { -14507, 10, -4 }, { -11736, 10, -4 }, { 14657, 10, -4 }, { -32161, 10, -4 }, { -29816, 10, -4 }, { 26219, 10, -4 }, { 10886, 10, -4 }, { 1631, 10, -4 }, { 2745, 10, -4 }, { 17912, 10, -4 }, { 21255, 10, -4 }, { -5575, 10, -4 }, { 7352, 10, -4 }, { -2662, 10, -4 }, { 17327, 10, -4 }, { 7642, 10, -4 }, { -5452, 10, -4 }, { -5856, 10, -4 }, { 9164, 10, -4 }, { -364, 10, -4 }, { 23666, 10, -4 }, { 24558, 10, -4 }, { 1031, 10, -3 }, { 25852, 10, -4 }, { 16611, 10, -4 }, { 28844, 10, -4 }, { -11671, 10, -4 }, { 1288, 10, -4 }, { 224, 10, -3 }, { 2621, 10, -4 }, { -8289, 10, -4 }, { 12274, 10, -4 }, { 23352, 10, -4 }, { 8185, 10, -4 }, { 30583, 10, -4 } }, z { { 329, 10, -4 }, { -7273, 10, -4 }, { 5147, 10, -4 }, { 1206, 10, -3 }, { -9856, 10, -4 }, { 12528, 10, -4 }, { -891, 10, -4 }, { -505, 10, -4 }, { -8791, 10, -4 }, { 9925, 10, -4 }, { -9612, 10, -4 }, { 6459, 10, -4 }, { 359, 10, -4 }, { 23, 10, -2 }, { -447, 10, -3 }, { -7708, 10, -4 }, { -1629, 10, -3 }, { -14101, 10, -4 }, { 5012, 10, -4 }, { 14263, 10, -4 }, { 17921, 10, -4 }, { -17051, 10, -4 }, { -3542, 10, -4 }, { -14485, 10, -4 }, { -948, 10, -4 }, { 1454, 10, -3 }, { 10775, 10, -4 }, { 7807, 10, -4 }, { 5493, 10, -4 }, { 7703, 10, -4 }, { -9197, 10, -4 }, { -1215, 10, -3 }, { -15572, 10, -4 }, { -12332, 10, -4 }, { 18206, 10, -4 }, { 612, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000118F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 351509, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "122479 349 18335422374004112102", "12500047 106 18411701032305393204", "12788726 201 18119806073634136186", "12841375 25 9871456630391456667", "13294875 104 18340476773607915442", "13618510 140 18340772554698806001", "14123255 52 18410292476110654677", "14250199 8 17912088252954690405", "15775835 57 18333449846002051368", "1741750 31 18413671318033942451", "17834072 32 18408609183801422068", "1798214 55 18412826854544355657", "18186145 218 18129675109610463646", "18219364 16 18339094721645915081", "20510252 161 18194689391080345634", "20605781 55 18411703175224951119", "20621476 13 17829881036800707573", "20645477 56 18200042870435997002", "20671657 1 18121501254592465103", "20671657 53 12895347789640327219", "21524375 3 18409727348471722671", "22182937 141 18270973447949373737", "2306618 200 17701274752334144922", "23557571 272 17913504702824916310", "23558518 356 18334574680652165686", "23590187 32 18335989730583852108", "305870 269 18334010553861270458", "43658 37 18340199692440725141", "474 4 18338233739679984777", "7364860 26 18051410660960094127", "81228 2 18048611604961483955", "84936 182 18197212538664931137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29293, 10, -2 }, { 778, 10, -2 }, { 352, 10, -2 }, { 11, 10, -1 }, { 181, 10, -2 }, { 186, 10, -2 }, { -7, 10, -2 }, { -791, 10, -2 }, { 49, 10, -2 }, { -248, 10, -2 }, { -3, 10, -2 }, { 33, 10, -2 }, { 8, 10, -2 }, { -31, 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 { 532467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1897, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 139, 111, 96, 49, 142, 32, 140, 78, 148, 145, 14, 147, 73, 11, 144, 25, 134, 30, 3, 138, 24, 53, 40, 101, 57, 46, 108, 102, 8, 120, 146, 109, 69, 4, 71, 126, 81, 97, 42, 15, 143, 66, 135, 128, 51, 129, 47, 127, 22, 121, 132, 62, 27, 94, 112, 116, 83, 20, 58, 9, 92, 12, 100, 18, 130, 48, 113, 61, 77, 43, 85, 2, 82, 6, 115, 117, 50, 67, 21, 119, 88, 87, 17, 104, 33, 99, 133, 137, 110, 28, 141, 16, 91, 107, 5, 34, 105, 80, 84, 93, 26, 72, 68, 103, 122, 118, 79, 41, 124, 136, 31, 39, 63, 106, 123, 52, 125, 56, 114, 60, 35, 131, 19, 98, 55, 70, 45, 86, 7, 38, 36, 74, 90, 76, 10, 95, 59, 64, 75, 29, 44, 13, 89, 54, 65, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 1.44", "10 0.5", "11 0.5", "12 0.5", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "2 -0.55", "3 -0.55", "35 0.4", "36 0.4", "4 -0.68", "5 -0.95", "6 -0.95", "7 -0.68", "8 -1.01", "9 0.5" } }, { 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 { 8, 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 { "7", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 cation" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }