PC-Compounds ::= { { id { id cid 21091200 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 14, 19, 30, 19, 20, 14, 20, 29, 20, 31, 32, 8, 9, 21, 22, 10, 13, 11, 23, 24, 12, 12, 15, 16, 14, 19, 17, 25, 18, 26, 18, 27, 28 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -6025, 10, -4 }, { -32712, 10, -4 }, { -17382, 10, -4 }, { -28883, 10, -4 }, { -31046, 10, -4 }, { -49579, 10, -4 }, { 11064, 10, -4 }, { 1688, 10, -4 }, { 24435, 10, -4 }, { 654, 10, -3 }, { 2979, 10, -3 }, { 20883, 10, -4 }, { -12554, 10, -4 }, { -18025, 10, -4 }, { 43598, 10, -4 }, { 26073, 10, -4 }, { 48602, 10, -4 }, { 39871, 10, -4 }, { -20641, 10, -4 }, { -35697, 10, -4 }, { 6743, 10, -4 }, { 12887, 10, -4 }, { 31756, 10, -4 }, { 23125, 10, -4 }, { 50515, 10, -4 }, { 196, 10, -2 }, { 59318, 10, -4 }, { 43816, 10, -4 }, { -38101, 10, -4 }, { -37835, 10, -4 }, { -55272, 10, -4 }, { -54446, 10, -4 } }, y { { 14002, 10, -4 }, { -21705, 10, -4 }, { -33344, 10, -4 }, { 29514, 10, -4 }, { 6006, 10, -4 }, { 1989, 10, -3 }, { -22099, 10, -4 }, { -10449, 10, -4 }, { -18906, 10, -4 }, { 2518, 10, -4 }, { -5054, 10, -4 }, { 5683, 10, -4 }, { -10836, 10, -4 }, { 1798, 10, -4 }, { -2708, 10, -4 }, { 18466, 10, -4 }, { 10073, 10, -4 }, { 20612, 10, -4 }, { -22762, 10, -4 }, { 193, 10, -2 }, { -31017, 10, -4 }, { -24443, 10, -4 }, { -26573, 10, -4 }, { -19444, 10, -4 }, { -1081, 10, -3 }, { 2693, 10, -3 }, { 11832, 10, -4 }, { 30558, 10, -4 }, { -1308, 10, -4 }, { -30055, 10, -4 }, { 11498, 10, -4 }, { 28784, 10, -4 } }, z { { 15, 10, -4 }, { 5295, 10, -4 }, { -6603, 10, -4 }, { 785, 10, -4 }, { 31, 10, -4 }, { 679, 10, -4 }, { -1538, 10, -4 }, { -859, 10, -4 }, { 5395, 10, -4 }, { -52, 10, -3 }, { 214, 10, -3 }, { -385, 10, -4 }, { -725, 10, -4 }, { -243, 10, -4 }, { 2451, 10, -4 }, { -2792, 10, -4 }, { 36, 10, -4 }, { -2588, 10, -4 }, { -1091, 10, -4 }, { 517, 10, -4 }, { 3119, 10, -4 }, { -12104, 10, -4 }, { 2593, 10, -4 }, { 16282, 10, -4 }, { 4605, 10, -4 }, { -4918, 10, -4 }, { 241, 10, -4 }, { -4472, 10, -4 }, { -15, 10, -3 }, { 4763, 10, -4 }, { 461, 10, -4 }, { 1023, 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 "0141D38000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 552709, 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 { 45857, 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 { "10062212 137 18335409201824926562", "10411042 1 17618785094713976646", "10608611 8 18411418427477866560", "10616163 171 18410576222966835278", "10967382 1 18338516309757174860", "1100329 8 18191581952572836986", "12107183 9 18191577559073955314", "12173636 292 18340200890298536732", "12390115 104 18269010815615474120", "12403259 415 18058731446213048968", "12403260 363 18119800555296901676", "12500047 106 18412820283196660208", "12553582 1 17979346787664499419", "12633257 1 18187915128590929042", "13140716 1 18408595964239517104", "138480 1 17330273866587439999", "14178342 30 18337091450357074690", "14790565 3 18262528121144610356", "15196674 1 18409729595324875544", "15442244 35 18336823105090340162", "16752209 62 18200301242657268918", "16945 1 18336820880144280486", "1741750 31 18342178838750057649", "17492 89 18408885157252340546", "19591789 44 17689437083684092238", "20510252 161 18270686505394814800", "21267235 1 18264778825504024090", "21501502 16 18408315601358967322", "21524375 3 18262520290838591009", "22182313 1 18198926776045376295", "23227448 37 18411136939484366077", "2334 1 18265893738604604422", "23402539 116 18342448258259977437", "23557571 272 18199761382806337420", "23558518 356 18116153453394120714", "23559900 14 18272653416476554870", "335352 9 18338234848124445334", "34934 24 18335979796656324984", "350125 39 18338520866543532633", "352729 6 18341614759452287523", "4214541 1 18410011056952746476", "474 4 18125440813555561817", "474229 33 18411138018396733385", "5104073 3 18334850654439720672", "633830 44 17841995490533263901", "69090 78 18336542725156119129", "7097593 13 17898272936560065010", "7364860 26 18268712706330347574", "7832392 63 18409727353114622180", "9709674 26 18341897363726088798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38787, 10, -2 }, { 852, 10, -2 }, { 337, 10, -2 }, { 66, 10, -2 }, { 94, 10, -2 }, { 79, 10, -2 }, { 0, 10, 0 }, { -491, 10, -2 }, { -44, 10, -2 }, { -272, 10, -2 }, { 21, 10, -2 }, { 7, 10, -2 }, { 9, 10, -2 }, { -47, 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 { 843282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2119, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 13, 4, 7, 12, 2, 11, 16, 3, 5, 9, 15, 10, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.01", "11 -0.14", "12 0.05", "13 -0.09", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.81", "2 -0.65", "20 0.69", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.5", "31 0.37", "32 0.37", "4 -0.57", "5 -0.49", "6 -0.8", "7 0.18", "8 -0.18", "9 0.14" } }, { 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 { 34, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 2 3 19 anion", "5 1 8 10 13 14 rings", "6 11 12 15 16 17 18 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 20, 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 7 } } }