PC-Compound ::= { id { id cid 4087244 }, 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 }, element { o, o, o, o, n, n, 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 }, charge { { aid 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19, 21, 21, 21 }, aid2 { 5, 5, 18, 19, 18, 9, 20, 8, 10, 11, 22, 9, 12, 13, 23, 24, 25, 26, 27, 28, 15, 29, 14, 30, 15, 16, 31, 17, 32, 18, 20, 21, 33, 34, 35, 36, 37 }, order { single, double, single, single, double, single, triple, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 14, lbottom 32, right 17, rtop 18, rbottom 20, parity any, 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 }, conformers { { x { { 24268, 10, -4 }, { 42276, 10, -4 }, { -45945, 10, -4 }, { -39103, 10, -4 }, { 3008, 10, -3 }, { -19805, 10, -4 }, { 43131, 10, -4 }, { 28619, 10, -4 }, { 22587, 10, -4 }, { 45479, 10, -4 }, { 51138, 10, -4 }, { 21081, 10, -4 }, { 9017, 10, -4 }, { 1343, 10, -4 }, { 751, 10, -3 }, { -12673, 10, -4 }, { -23016, 10, -4 }, { -36698, 10, -4 }, { -59573, 10, -4 }, { -21221, 10, -4 }, { -68494, 10, -4 }, { 49616, 10, -4 }, { 41711, 10, -4 }, { 56168, 10, -4 }, { 40479, 10, -4 }, { 50189, 10, -4 }, { 61795, 10, -4 }, { 47736, 10, -4 }, { 25538, 10, -4 }, { 4105, 10, -4 }, { 1787, 10, -4 }, { -14547, 10, -4 }, { -62251, 10, -4 }, { -60785, 10, -4 }, { -79007, 10, -4 }, { -65812, 10, -4 }, { -67254, 10, -4 } }, y { { -30015, 10, -4 }, { -18207, 10, -4 }, { -259, 10, -4 }, { 1572, 10, -4 }, { -19006, 10, -4 }, { 631, 10, -4 }, { 6714, 10, -4 }, { 5463, 10, -4 }, { -7016, 10, -4 }, { 13557, 10, -4 }, { 13943, 10, -4 }, { 17098, 10, -4 }, { -7863, 10, -4 }, { 3763, 10, -4 }, { 16253, 10, -4 }, { 2908, 10, -4 }, { 1881, 10, -4 }, { 1078, 10, -4 }, { -1133, 10, -4 }, { 1208, 10, -4 }, { -2571, 10, -4 }, { -1703, 10, -4 }, { 23841, 10, -4 }, { 1399, 10, -3 }, { 8031, 10, -4 }, { 8694, 10, -4 }, { 14373, 10, -4 }, { 24253, 10, -4 }, { 26937, 10, -4 }, { -17497, 10, -4 }, { 2543, 10, -3 }, { 3271, 10, -4 }, { 7953, 10, -4 }, { -9842, 10, -4 }, { -3268, 10, -4 }, { -1152, 10, -3 }, { 5981, 10, -4 } }, z { { -1959, 10, -4 }, { 2314, 10, -4 }, { 2576, 10, -4 }, { -19321, 10, -4 }, { -481, 10, -4 }, { 24298, 10, -4 }, { 289, 10, -3 }, { -468, 10, -4 }, { -2034, 10, -4 }, { 16486, 10, -4 }, { -8104, 10, -4 }, { -2022, 10, -4 }, { -5148, 10, -4 }, { -6731, 10, -4 }, { -514, 10, -3 }, { -9944, 10, -4 }, { -1356, 10, -4 }, { -734, 10, -3 }, { -1726, 10, -4 }, { 12793, 10, -4 }, { 10419, 10, -4 }, { 4246, 10, -4 }, { 16613, 10, -4 }, { 18877, 10, -4 }, { 24521, 10, -4 }, { -17677, 10, -4 }, { -557, 10, -3 }, { -9557, 10, -4 }, { -855, 10, -4 }, { -6418, 10, -4 }, { -6315, 10, -4 }, { -20666, 10, -4 }, { -7233, 10, -4 }, { -8263, 10, -4 }, { 7491, 10, -4 }, { 16132, 10, -4 }, { 17145, 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 "003E5DCC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 757294, 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 { 35604, 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 { "10354089 29 18272654571021196533", "10366900 7 18409453608958206080", "12107183 9 17623298173802732937", "12236239 1 17632297891213952845", "12596602 18 17489023867971799355", "12616971 3 17988914540259428751", "12788726 201 16845021138993116211", "13140716 1 18122332743434516304", "13533116 47 18201722820976564507", "13955234 65 18341323432142691346", "14252887 29 18260827081596863168", "14341114 176 18411705374532932925", "14386348 63 17748831816974095971", "14863182 85 18408046217089676926", "15375358 24 17821723936068938300", "200 152 18343863320971518325", "20279233 1 17675929797863637264", "20600515 1 16153425051776632068", "20645477 70 18334012753216874374", "21065198 48 18130795512370773633", "21267235 1 18339083692623469014", "21285901 2 17894628115273628021", "220451 1 18273497892608736535", "22224240 67 18339634655259727192", "23402539 116 16515675676693067247", "23557571 272 16950277382767149164", "23559900 14 16950568727758170142", "239999 70 18040153994280507658", "300161 21 17774996904123787069", "33824 294 18335136475596461746", "3421961 26 18338231540657079990", "34797466 226 16805615780366995838", "3545911 37 18410857684931783783", "42630746 31 18412262844060696310", "4340502 62 18413105091025885555", "465052 167 17603577535332107080", "474 4 17844234345452857600", "5104073 3 18338228246279865009", "5374978 207 16845573102135155699", "542803 24 17489870444896779029", "8272917 22 18410858758916246622" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39873, 10, -2 }, { 1323, 10, -2 }, { 177, 10, -2 }, { 142, 10, -2 }, { 1526, 10, -2 }, { 124, 10, -2 }, { 56, 10, -2 }, { -76, 10, -2 }, { 228, 10, -2 }, { -318, 10, -2 }, { -9, 10, -2 }, { 86, 10, -2 }, { -29, 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 { 826292, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2267, 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 "2010.05.05" }, value ivec { 1, 7, 8, 2, 11, 17, 12, 16, 19, 18, 6, 10, 5, 4, 14, 13, 9, 15, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "22", "1 -0.52", "12 -0.15", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.18", "17 0.08", "18 0.71", "19 0.28", "2 -0.52", "20 0.49", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 0.91", "6 -0.56", "7 0.14", "8 -0.14", "9 0.13" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 4 acceptor", "1 6 acceptor", "3 7 10 11 hydrophobe", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }