PC-Compound ::= { id { id cid 69888030 }, 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 { o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 14, 12, 33, 13, 34, 15, 42, 11, 16, 17, 16, 19, 35, 16, 18, 17, 24, 22, 24, 22, 48, 49, 12, 27, 13, 28, 14, 29, 15, 30, 31, 32, 18, 22, 20, 36, 37, 21, 38, 39, 23, 40, 41, 25, 43, 44, 45, 26, 46, 47, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, single, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 30, parity clockwise, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -21327, 10, -4 }, { 5279, 10, -4 }, { -19717, 10, -4 }, { -47137, 10, -4 }, { -5713, 10, -4 }, { 15639, 10, -4 }, { 3374, 10, -4 }, { -26544, 10, -4 }, { -28132, 10, -4 }, { -10902, 10, -4 }, { -7448, 10, -4 }, { -2441, 10, -4 }, { -15141, 10, -4 }, { -24763, 10, -4 }, { -39499, 10, -4 }, { 4953, 10, -4 }, { -14665, 10, -4 }, { -8845, 10, -4 }, { 2733, 10, -3 }, { 37759, 10, -4 }, { 42814, 10, -4 }, { -16044, 10, -4 }, { 53715, 10, -4 }, { -32565, 10, -4 }, { 5935, 10, -3 }, { 70669, 10, -4 }, { -2327, 10, -4 }, { 3899, 10, -4 }, { -14042, 10, -4 }, { -22843, 10, -4 }, { -41978, 10, -4 }, { -42393, 10, -4 }, { 1308, 10, -3 }, { -13016, 10, -4 }, { 15883, 10, -4 }, { 31583, 10, -4 }, { 24646, 10, -4 }, { 33578, 10, -4 }, { 46217, 10, -4 }, { 34554, 10, -4 }, { 46804, 10, -4 }, { -56506, 10, -4 }, { 61912, 10, -4 }, { 49685, 10, -4 }, { -42273, 10, -4 }, { 51294, 10, -4 }, { 63019, 10, -4 }, { -1883, 10, -4 }, { -16324, 10, -4 }, { 79072, 10, -4 }, { 67292, 10, -4 }, { 74282, 10, -4 } }, y { { -15719, 10, -4 }, { -31867, 10, -4 }, { -16802, 10, -4 }, { -26666, 10, -4 }, { 2424, 10, -4 }, { 4419, 10, -4 }, { 22781, 10, -4 }, { 7192, 10, -4 }, { 30789, 10, -4 }, { 46563, 10, -4 }, { -12412, 10, -4 }, { -20977, 10, -4 }, { -26164, 10, -4 }, { -26819, 10, -4 }, { -26044, 10, -4 }, { 10208, 10, -4 }, { 10579, 10, -4 }, { 23154, 10, -4 }, { 11724, 10, -4 }, { 12232, 10, -4 }, { -1674, 10, -4 }, { 33485, 10, -4 }, { -712, 10, -4 }, { 17998, 10, -4 }, { -14318, 10, -4 }, { -13375, 10, -4 }, { -14576, 10, -4 }, { -15373, 10, -4 }, { -3593, 10, -3 }, { -35829, 10, -4 }, { -16593, 10, -4 }, { -34366, 10, -4 }, { -28094, 10, -4 }, { -16367, 10, -4 }, { -558, 10, -3 }, { 6788, 10, -4 }, { 21894, 10, -4 }, { 17263, 10, -4 }, { 18314, 10, -4 }, { -7767, 10, -4 }, { -6814, 10, -4 }, { -26215, 10, -4 }, { 5532, 10, -4 }, { 4362, 10, -4 }, { 16198, 10, -4 }, { -2044, 10, -3 }, { -19596, 10, -4 }, { 48603, 10, -4 }, { 53898, 10, -4 }, { -7662, 10, -4 }, { -8457, 10, -4 }, { -2337, 10, -3 } }, z { { -10595, 10, -4 }, { -1841, 10, -4 }, { 19318, 10, -4 }, { -10528, 10, -4 }, { -6104, 10, -4 }, { -16411, 10, -4 }, { -6166, 10, -4 }, { 5445, 10, -4 }, { 11474, 10, -4 }, { 6292, 10, -4 }, { -8521, 10, -4 }, { 3177, 10, -4 }, { 9639, 10, -4 }, { -2145, 10, -4 }, { 141, 10, -3 }, { -9747, 10, -4 }, { 213, 10, -4 }, { 69, 10, -4 }, { -2068, 10, -3 }, { -9544, 10, -4 }, { -5542, 10, -4 }, { 5984, 10, -4 }, { 5165, 10, -4 }, { 10872, 10, -4 }, { 9324, 10, -4 }, { 1944, 10, -3 }, { -17943, 10, -4 }, { 10131, 10, -4 }, { 14457, 10, -4 }, { -8112, 10, -4 }, { 633, 10, -3 }, { 79, 10, -2 }, { -6257, 10, -4 }, { 2635, 10, -3 }, { -18175, 10, -4 }, { -29493, 10, -4 }, { -23776, 10, -4 }, { -737, 10, -4 }, { -12975, 10, -4 }, { -1691, 10, -4 }, { -14369, 10, -4 }, { -7961, 10, -4 }, { 1397, 10, -4 }, { 14018, 10, -4 }, { 15365, 10, -4 }, { 1355, 10, -3 }, { 439, 10, -4 }, { 2203, 10, -4 }, { 10649, 10, -4 }, { 15372, 10, -4 }, { 28617, 10, -4 }, { 22051, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042A681E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 492563, 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 { 8641, 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 { "10319926 262 18201721696644309214", "1100329 8 18268728249991376945", "11036077 4 18336256830995625770", "11578080 2 16916515748085205751", "12553582 1 17764625347839775134", "12633257 1 18410573938851368412", "12788726 201 18194702551218473140", "13004483 165 18198902694020757678", "13140716 1 18269572674473239313", "14178342 30 18339364068014536702", "14784336 7 18121209041971128962", "14844126 61 18341041982540099914", "14866123 147 18337391530921530570", "15042514 8 18340501009828856685", "15420108 30 17831576474892369996", "15537594 2 17458916938434569702", "15842332 3 17969525817236049876", "16728300 4 17967827062775195067", "17780758 139 18335973187350496600", "19319366 153 17034184692763956918", "20554085 129 17983566408291483393", "20832881 197 18192996148085794207", "23419403 2 17345752039980342817", "23559900 14 17620481645524169669", "23728640 28 18409457959617080394", "25147074 1 18114758104962296236", "352729 6 18194711261154206325", "5104073 3 18412254048648253872", "56633871 153 17972594395349352202", "57527295 17 17688877853262501191", "57527585 103 17314252036392667490", "58807428 26 18048891692843086560", "7064713 232 18337951174256081346", "81228 2 17911275924067611925", "9981440 41 17345182308357755668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4817, 10, -1 }, { 1045, 10, -2 }, { 484, 10, -2 }, { 157, 10, -2 }, { 2277, 10, -2 }, { 216, 10, -2 }, { -1, 10, -2 }, { -618, 10, -2 }, { 458, 10, -2 }, { -59, 10, -1 }, { 116, 10, -2 }, { 113, 10, -2 }, { 3, 10, -2 }, { -277, 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 { 1005966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2691, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 105, 13, 104, 88, 112, 70, 108, 50, 45, 63, 26, 57, 51, 64, 123, 25, 44, 22, 73, 27, 56, 55, 106, 125, 121, 79, 91, 5, 60, 69, 100, 38, 118, 43, 93, 15, 34, 77, 111, 58, 6, 46, 32, 120, 14, 20, 117, 85, 96, 107, 29, 128, 3, 28, 81, 19, 18, 4, 102, 94, 66, 115, 76, 68, 67, 47, 86, 127, 12, 8, 72, 84, 114, 87, 95, 92, 35, 80, 109, 52, 11, 41, 23, 53, 122, 78, 16, 40, 113, 98, 33, 90, 99, 124, 31, 59, 24, 30, 37, 65, 71, 129, 61, 48, 101, 89, 7, 2, 36, 103, 21, 82, 42, 119, 126, 62, 97, 54, 116, 83, 75, 74, 10, 39, 110, 9, 17, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.27", "17 0.11", "18 0.23", "19 0.37", "2 -0.68", "22 0.41", "24 0.47", "3 -0.68", "33 0.4", "34 0.4", "35 0.4", "4 -0.68", "42 0.4", "45 0.15", "48 0.4", "49 0.4", "5 0.05", "6 -0.85", "7 -0.57", "8 -0.57", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 donor", "3 8 9 24 cation", "4 20 21 23 25 hydrophobe", "4 5 6 7 16 cation", "5 1 11 12 13 14 rings", "5 5 7 16 17 18 rings", "6 8 9 17 18 22 24 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }