PC-Compounds ::= { { id { id cid 70193038 }, 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 }, element { f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 23, 23, 23, 14, 24, 15, 25, 13, 16, 28, 10, 16, 16, 17, 10, 11, 17, 12, 14, 26, 15, 27, 19, 20, 15, 29, 19, 21, 23, 30, 22, 31, 22, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 50364, 10, -4 }, { 29029, 10, -4 }, { 36052, 10, -4 }, { -55634, 10, -4 }, { -36197, 10, -4 }, { 1475, 10, -3 }, { -2026, 10, -4 }, { -7555, 10, -4 }, { -25008, 10, -4 }, { -15077, 10, -4 }, { -38623, 10, -4 }, { -1917, 10, -3 }, { 26386, 10, -4 }, { -42431, 10, -4 }, { -3269, 10, -3 }, { 1025, 10, -4 }, { -20533, 10, -4 }, { 38138, 10, -4 }, { 26603, 10, -4 }, { 37706, 10, -4 }, { 49458, 10, -4 }, { 49243, 10, -4 }, { 38366, 10, -4 }, { -6495, 10, -3 }, { -37224, 10, -4 }, { -45712, 10, -4 }, { -11678, 10, -4 }, { 16319, 10, -4 }, { -27465, 10, -4 }, { 18138, 10, -4 }, { 37666, 10, -4 }, { 58541, 10, -4 }, { 58055, 10, -4 }, { -64588, 10, -4 }, { -63679, 10, -4 }, { -74962, 10, -4 }, { -40161, 10, -4 }, { -27569, 10, -4 }, { -44851, 10, -4 } }, y { { 25783, 10, -4 }, { 27159, 10, -4 }, { 22918, 10, -4 }, { 6419, 10, -4 }, { 2543, 10, -3 }, { -2323, 10, -3 }, { -7127, 10, -4 }, { -29814, 10, -4 }, { -134, 10, -2 }, { -3897, 10, -4 }, { -991, 10, -3 }, { 9065, 10, -4 }, { -15716, 10, -4 }, { 3118, 10, -4 }, { 12613, 10, -4 }, { -19908, 10, -4 }, { -2624, 10, -3 }, { 5392, 10, -4 }, { -2054, 10, -4 }, { -21933, 10, -4 }, { -825, 10, -4 }, { -14488, 10, -4 }, { 19998, 10, -4 }, { -3944, 10, -4 }, { 34592, 10, -4 }, { -17792, 10, -4 }, { 16633, 10, -4 }, { -33214, 10, -4 }, { -34262, 10, -4 }, { 3022, 10, -4 }, { -3257, 10, -3 }, { 4792, 10, -4 }, { -1933, 10, -3 }, { -12016, 10, -4 }, { -7606, 10, -4 }, { 452, 10, -4 }, { 44339, 10, -4 }, { 35643, 10, -4 }, { 31284, 10, -4 } }, z { { 49, 10, -4 }, { -3912, 10, -4 }, { 16164, 10, -4 }, { -1597, 10, -4 }, { -7343, 10, -4 }, { 2164, 10, -4 }, { -98, 10, -3 }, { 4974, 10, -4 }, { 1776, 10, -4 }, { -1112, 10, -4 }, { 1607, 10, -4 }, { -414, 10, -3 }, { -318, 10, -4 }, { -1455, 10, -4 }, { -4329, 10, -4 }, { 2055, 10, -4 }, { 4752, 10, -4 }, { 19, 10, -4 }, { 2487, 10, -4 }, { -559, 10, -3 }, { -5252, 10, -4 }, { -8055, 10, -4 }, { 3024, 10, -4 }, { 1473, 10, -4 }, { 3539, 10, -4 }, { 3943, 10, -4 }, { -6423, 10, -4 }, { 3164, 10, -4 }, { 7115, 10, -4 }, { 7003, 10, -4 }, { -7829, 10, -4 }, { -7247, 10, -4 }, { -12161, 10, -4 }, { -5923, 10, -4 }, { 11718, 10, -4 }, { 891, 10, -4 }, { -454, 10, -4 }, { 8589, 10, -4 }, { 10659, 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 "042F0F8E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 939063, 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 { 40632, 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 { "11595378 159 16660633029844793268", "12173636 292 18408881871216854047", "12390115 104 18196384619594362649", "12403259 415 18260263019442078517", "12925494 130 18194116318638684969", "13402501 40 18409166597852644060", "13533116 47 18273496779605798349", "14251764 38 18413111640888117116", "14466204 15 18119801414137711834", "14528608 73 18411134732214417991", "14787075 74 18341607131970268867", "14790565 3 18340209566807935033", "14848178 96 18337102367694916620", "15196674 1 18337954592327804014", "1768 85 18270406117235052737", "17844677 252 18341338790444204853", "18608769 82 18264214766889767490", "21033648 29 17749097868781360549", "21065198 57 18409731768299343662", "21133410 127 17969498397643580692", "21279426 13 18195811756677230478", "21315763 129 18339923710183919143", "21315764 268 18333726892735332055", "21864079 5 18408875235460369186", "221357 26 18343022159952579396", "22224240 67 10881982622501941598", "23227448 37 18339641243122679727", "23559900 14 18412826906569038966", "245318 6 17027137845353742516", "2747138 104 18114761394996883251", "335352 9 18410294705789726702", "350125 39 18337114475724402765", "3680242 22 18118682124169518826", "46194498 28 18059583464144174758", "495365 180 17917985105835074250", "5104073 3 18043252336448379827", "53794403 172 18188779486222247676", "7808743 9 18192147329393361096", "9709674 26 18338237179954264990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46599, 10, -2 }, { 1323, 10, -2 }, { 369, 10, -2 }, { 79, 10, -2 }, { 277, 10, -2 }, { 17, 10, -1 }, { -8, 10, -2 }, { 471, 10, -2 }, { 104, 10, -2 }, { -68, 10, -2 }, { -51, 10, -2 }, { -35, 10, -2 }, { 16, 10, -2 }, { 119, 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 { 1020418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2543, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 35, 21, 25, 10, 8, 17, 31, 27, 23, 15, 5, 9, 16, 33, 12, 14, 1, 28, 26, 30, 7, 13, 19, 29, 6, 24, 20, 32, 34, 22, 18, 11, 4, 3 } } } } }, 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 -0.34", "10 0.31", "11 -0.15", "12 -0.15", "13 0.1", "14 0.08", "15 0.08", "16 0.72", "17 0.16", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 1.16", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.36", "5 -0.36", "6 -0.6", "7 -0.62", "8 -0.62" } }, { 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 { 5, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "4 6 7 8 16 cation", "6 13 18 19 20 21 22 rings", "6 7 8 9 10 16 17 rings", "6 9 10 11 12 14 15 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }