PC-Compound ::= { id { id cid 46916266 }, 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 }, element { s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 15, 17, 12, 14, 16, 33, 16, 18, 15, 17, 31, 17, 18, 32, 10, 11, 13, 12, 25, 26, 14, 27, 28, 15, 16, 29, 30, 19, 20, 21, 22, 34, 23, 35, 24, 36, 24, 37, 38 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -23286, 10, -4 }, { 4226, 10, -4 }, { -62113, 10, -4 }, { -28314, 10, -4 }, { -8481, 10, -4 }, { 21576, 10, -4 }, { -1423, 10, -4 }, { 21407, 10, -4 }, { -37358, 10, -4 }, { -49628, 10, -4 }, { -38401, 10, -4 }, { -61575, 10, -4 }, { -23787, 10, -4 }, { -51297, 10, -4 }, { -15081, 10, -4 }, { -19297, 10, -4 }, { 7771, 10, -4 }, { 27469, 10, -4 }, { 42317, 10, -4 }, { 49313, 10, -4 }, { 49269, 10, -4 }, { 63264, 10, -4 }, { 63217, 10, -4 }, { 70214, 10, -4 }, { -51637, 10, -4 }, { -48373, 10, -4 }, { -709, 10, -2 }, { -61011, 10, -4 }, { -51693, 10, -4 }, { -52841, 10, -4 }, { 2872, 10, -4 }, { 27493, 10, -4 }, { -25082, 10, -4 }, { 44086, 10, -4 }, { 44283, 10, -4 }, { 68713, 10, -4 }, { 68637, 10, -4 }, { 81074, 10, -4 } }, y { { -17974, 10, -4 }, { -2957, 10, -3 }, { -9334, 10, -4 }, { 27026, 10, -4 }, { 25399, 10, -4 }, { 11227, 10, -4 }, { -4143, 10, -4 }, { -10795, 10, -4 }, { 3069, 10, -4 }, { 1143, 10, -3 }, { -10283, 10, -4 }, { 4385, 10, -4 }, { 7011, 10, -4 }, { -17268, 10, -4 }, { -3476, 10, -4 }, { 20229, 10, -4 }, { -1426, 10, -3 }, { 1163, 10, -4 }, { 1089, 10, -4 }, { 9428, 10, -4 }, { -7312, 10, -4 }, { 9366, 10, -4 }, { -7373, 10, -4 }, { 966, 10, -4 }, { 12652, 10, -4 }, { 21345, 10, -4 }, { 9242, 10, -4 }, { 4785, 10, -4 }, { -27043, 10, -4 }, { -18652, 10, -4 }, { 5061, 10, -4 }, { -18519, 10, -4 }, { 35993, 10, -4 }, { 16015, 10, -4 }, { -13674, 10, -4 }, { 15855, 10, -4 }, { -13843, 10, -4 }, { 931, 10, -4 } }, z { { -4857, 10, -4 }, { 9664, 10, -4 }, { -1214, 10, -4 }, { 12592, 10, -4 }, { 1607, 10, -4 }, { -5133, 10, -4 }, { -172, 10, -4 }, { 2881, 10, -4 }, { -441, 10, -4 }, { 1113, 10, -4 }, { -3756, 10, -4 }, { -5448, 10, -4 }, { 1314, 10, -4 }, { -6495, 10, -4 }, { -793, 10, -4 }, { 4896, 10, -4 }, { 3765, 10, -4 }, { -1306, 10, -4 }, { -1346, 10, -4 }, { -10068, 10, -4 }, { 7353, 10, -4 }, { -10091, 10, -4 }, { 7329, 10, -4 }, { -1393, 10, -4 }, { 11825, 10, -4 }, { -3354, 10, -4 }, { -2402, 10, -4 }, { -16397, 10, -4 }, { -1591, 10, -4 }, { -17251, 10, -4 }, { -7, 10, -2 }, { 54, 10, -2 }, { 14912, 10, -4 }, { -16952, 10, -4 }, { 146, 10, -2 }, { -16885, 10, -4 }, { 14165, 10, -4 }, { -1397, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02CBE2AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 789825, 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 { 55975, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10411042 1 18046350735179339111", "10595046 47 18410292523703285586", "10670039 82 18339070593041729636", "10730089 173 18335420170749192823", "11315181 36 18411697668945112645", "11524674 6 15936411122003818407", "11578080 2 17415577651352137493", "12107183 9 17691690404327709410", "12166972 35 18060137600645473420", "12236239 1 18273216400088178966", "12390115 104 17677602232791809385", "12596602 18 17489866012585352106", "12788726 201 18335703875019568099", "12838862 33 18339099149915419909", "12916748 109 18335136501608676758", "13533116 47 18273220824442843810", "13631057 29 18338801114025221123", "13782708 43 16443354113206134918", "14251764 18 18272936016834930290", "15183329 4 18411694401276782342", "15419008 47 17167866366043793968", "15575132 122 18131636715806558013", "1577012 14 18343302574341445238", "18681886 176 18339368469833671464", "20028762 73 18409168822793792790", "21033648 29 15769508534178204830", "21033650 10 18044626872444588420", "21267235 1 18336543820768483447", "221357 26 18040715862012888344", "2297311 6 17967809440265324533", "23402539 116 18335988592454123694", "23557571 272 17748817536266131860", "23559900 14 18261962821047532113", "23569917 315 18343578569051923274", "3004659 81 18341895165198783164", "335352 9 18334863810552106973", "34797466 226 17240759554791142300", "350125 39 18411984663039298644", "3545911 37 18409731767913871054", "4073 2 17560233618918942730", "4258327 124 16700877303517180830", "4325135 7 18411138038996065263", "484989 97 17913485745367318563", "5486654 2 18410294696751398791", "6138700 20 18412263938818310175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46817, 10, -2 }, { 1732, 10, -2 }, { 243, 10, -2 }, { 92, 10, -2 }, { 1359, 10, -2 }, { 11, 10, -2 }, { -3, 10, -2 }, { -14, 10, -1 }, { 278, 10, -2 }, { -182, 10, -2 }, { -67, 10, -2 }, { 32, 10, -2 }, { -6, 10, -2 }, { -177, 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 { 986387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 263, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 15, 10, 5, 14, 17, 20, 18, 2, 3, 16, 9, 19, 4, 13, 12, 7, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.08", "10 0.18", "11 -0.14", "12 0.28", "13 -0.09", "14 0.46", "15 0.1", "16 0.81", "17 0.5", "18 0.54", "19 0.09", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.56", "31 0.37", "32 0.37", "33 0.5", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.49", "9 -0.18" } }, { 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 { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 4 5 16 anion", "5 1 9 11 13 15 rings", "6 19 20 21 22 23 24 rings", "6 3 9 10 11 12 14 rings" } } }, count { heavy-atom 24, 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 11 } }