PC-Compounds ::= { { id { id cid 5525375 }, 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 }, element { o, 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 20, 26, 20, 7, 9, 12, 15, 16, 35, 18, 24, 25, 8, 27, 28, 10, 29, 30, 11, 17, 14, 16, 13, 20, 13, 18, 15, 19, 21, 31, 32, 33, 34, 36, 22, 37, 23, 38, 23, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 12, right 18, rtop 36, rbottom 6, 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 }, conformers { { x { { 16474, 10, -4 }, { 30187, 10, -4 }, { 44744, 10, -4 }, { 7404, 10, -4 }, { -47706, 10, -4 }, { 44546, 10, -4 }, { -6478, 10, -4 }, { -14435, 10, -4 }, { 12607, 10, -4 }, { -28974, 10, -4 }, { 25797, 10, -4 }, { 17277, 10, -4 }, { 2961, 10, -3 }, { -39257, 10, -4 }, { -51053, 10, -4 }, { -34239, 10, -4 }, { 3822, 10, -4 }, { 4151, 10, -3 }, { -39881, 10, -4 }, { 34765, 10, -4 }, { -63493, 10, -4 }, { -52256, 10, -4 }, { -63868, 10, -4 }, { 50158, 10, -4 }, { 44752, 10, -4 }, { 37986, 10, -4 }, { -10774, 10, -4 }, { -685, 10, -3 }, { -1353, 10, -3 }, { -10015, 10, -4 }, { -29776, 10, -4 }, { 233, 10, -3 }, { -5989, 10, -4 }, { 7776, 10, -4 }, { -54251, 10, -4 }, { 50112, 10, -4 }, { -30937, 10, -4 }, { -72538, 10, -4 }, { -52799, 10, -4 }, { -73373, 10, -4 }, { 46563, 10, -4 }, { 47264, 10, -4 }, { 61088, 10, -4 }, { 39384, 10, -4 }, { 401, 10, -2 }, { 55089, 10, -4 }, { 38257, 10, -4 }, { 48111, 10, -4 }, { 33236, 10, -4 } }, y { { 23926, 10, -4 }, { -32147, 10, -4 }, { -20491, 10, -4 }, { 1961, 10, -4 }, { 20776, 10, -4 }, { 22892, 10, -4 }, { 4801, 10, -4 }, { 6979, 10, -4 }, { -10788, 10, -4 }, { 9896, 10, -4 }, { -10005, 10, -4 }, { 11829, 10, -4 }, { 3933, 10, -4 }, { 312, 10, -4 }, { 743, 10, -3 }, { 22337, 10, -4 }, { -22804, 10, -4 }, { 9674, 10, -4 }, { -13734, 10, -4 }, { -21202, 10, -4 }, { 1177, 10, -4 }, { -20124, 10, -4 }, { -12762, 10, -4 }, { 29827, 10, -4 }, { 30357, 10, -4 }, { -4405, 10, -3 }, { -3163, 10, -4 }, { 13964, 10, -4 }, { -1748, 10, -4 }, { 15309, 10, -4 }, { 32183, 10, -4 }, { -25759, 10, -4 }, { -20929, 10, -4 }, { -31349, 10, -4 }, { 28324, 10, -4 }, { 3779, 10, -4 }, { -19632, 10, -4 }, { 6899, 10, -4 }, { -30955, 10, -4 }, { -1793, 10, -3 }, { 25403, 10, -4 }, { 40388, 10, -4 }, { 29201, 10, -4 }, { 39839, 10, -4 }, { 24762, 10, -4 }, { 32534, 10, -4 }, { -47055, 10, -4 }, { -42459, 10, -4 }, { -52001, 10, -4 } }, z { { -4321, 10, -4 }, { -4047, 10, -4 }, { 9669, 10, -4 }, { -4422, 10, -4 }, { -444, 10, -4 }, { 1226, 10, -4 }, { -7324, 10, -4 }, { 5545, 10, -4 }, { -2463, 10, -4 }, { 315, 10, -3 }, { 35, 10, -4 }, { -3247, 10, -4 }, { -263, 10, -4 }, { 2302, 10, -4 }, { 2, 10, -3 }, { 1461, 10, -4 }, { -3275, 10, -4 }, { 1622, 10, -4 }, { 3225, 10, -4 }, { 2595, 10, -4 }, { -1394, 10, -4 }, { 1833, 10, -4 }, { -441, 10, -4 }, { 12801, 10, -4 }, { -11336, 10, -4 }, { -2506, 10, -4 }, { -13503, 10, -4 }, { -13353, 10, -4 }, { 12127, 10, -4 }, { 11184, 10, -4 }, { 1412, 10, -4 }, { -13707, 10, -4 }, { 1174, 10, -4 }, { 2275, 10, -4 }, { -1973, 10, -4 }, { 4604, 10, -4 }, { 4995, 10, -4 }, { -3164, 10, -4 }, { 2536, 10, -4 }, { -1492, 10, -4 }, { 22158, 10, -4 }, { 12807, 10, -4 }, { 12633, 10, -4 }, { -10246, 10, -4 }, { -19528, 10, -4 }, { -14229, 10, -4 }, { 8011, 10, -4 }, { -6336, 10, -4 }, { -8312, 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 "00544F7F00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 757017, 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 { 40688, 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 { "10411042 1 17978510837337981662", "10595046 47 18411420635508021937", "10835480 77 18409158910267859837", "11405975 8 18268154167187013681", "11719270 70 18337949095138605608", "11963148 33 18193269917759878755", "12107183 9 17908430151983906705", "13073987 5 18412268329166696841", "131258 43 17416141490802106574", "13167823 11 18409729526436814675", "13533116 47 18412544297631207067", "13631057 29 18055917838849116567", "13955234 65 18413107239115916010", "14341114 176 18410016524778157349", "146900 427 17988931110322365153", "14790565 3 17903924697015125100", "14955137 171 18200029513794848150", "15196674 1 18410294692635467731", "15250474 111 18272076236875216799", "15927050 60 18270116954710415934", "15961568 22 17895196640100816428", "16992752 21 17834684799683569998", "17492 89 18411140204060905043", "17844677 252 18339649936458006001", "1813 80 16877666747133385429", "20511986 3 18261940921768256271", "20739085 24 18260827099198712948", "21049683 271 18336271120905831150", "21065198 48 18341616997267671665", "21065198 57 18266179435539474293", "21130935 74 18411987949596804299", "21197605 99 18337675337934075379", "21859007 373 17460865199713829077", "22149856 69 18339379551545588979", "22393880 68 18340780255580313053", "23559900 14 18268705013816956835", "239999 70 18201728336226074566", "249999 5 18413386541023894842", "3004659 81 18334296426868674435", "32027 91 18119800310025206751", "3411729 13 18334855052486101176", "3421961 26 18338234852240005666", "34797466 226 17846508053572654261", "4073 2 18114750433892080115", "4214541 1 18337391531411835413", "4340502 62 18342174522603499552", "5104073 3 18410860932481143049", "59755656 215 18410016571606293892", "6695519 79 17983875641794270346", "67856867 119 18411416185309726952", "7970288 3 17832986048995104738", "9709674 26 18335148587726029035", "9971528 1 17822014189843011229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50252, 10, -2 }, { 1504, 10, -2 }, { 421, 10, -2 }, { 83, 10, -2 }, { 1481, 10, -2 }, { 253, 10, -2 }, { 4, 10, -2 }, { -141, 10, -2 }, { 127, 10, -2 }, { -725, 10, -2 }, { -15, 10, -2 }, { -67, 10, -2 }, { -29, 10, -2 }, { 11, 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 { 1083587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2786, 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 { 4, 16, 38, 32, 51, 49, 55, 35, 42, 6, 3, 28, 25, 9, 15, 33, 47, 26, 10, 7, 40, 1, 53, 19, 2, 46, 18, 21, 12, 36, 27, 20, 44, 8, 50, 29, 22, 23, 24, 30, 5, 13, 17, 43, 39, 31, 41, 37, 34, 54, 45, 52, 48, 11, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 -0.18", "11 0.01", "12 0.62", "13 0.01", "15 -0.15", "16 -0.3", "17 0.14", "18 -0.05", "19 -0.15", "2 -0.43", "20 0.71", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.37", "25 0.37", "26 0.28", "3 -0.57", "31 0.15", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.47", "40 0.15", "5 0.03", "6 -0.84", "7 0.3", "8 0.18", "9 -0.03" } }, { 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 { 62, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "5 4 9 11 12 13 rings", "5 5 10 14 15 16 rings", "6 14 15 19 21 22 23 rings" } } }, count { heavy-atom 26, 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 } } }