PC-Compounds ::= { { id { id cid 5720319 }, 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 }, element { cl, o, o, o, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 19, 14, 7, 7, 6, 10, 16, 30, 21, 9, 10, 11, 12, 13, 14, 17, 25, 15, 24, 18, 26, 15, 27, 19, 20, 18, 28, 29, 22, 23, 31, 22, 23, 32, 33 }, order { single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 10, rtop 14, rbottom 8, 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 }, conformers { { x { { 23655, 10, -4 }, { -8048, 10, -4 }, { 58282, 10, -4 }, { 65119, 10, -4 }, { -6866, 10, -4 }, { 2984, 10, -4 }, { 55981, 10, -4 }, { -30895, 10, -4 }, { -42455, 10, -4 }, { -18276, 10, -4 }, { -31507, 10, -4 }, { -42195, 10, -4 }, { -54525, 10, -4 }, { -18391, 10, -4 }, { -311, 10, -2 }, { 16287, 10, -4 }, { -43593, 10, -4 }, { -55081, 10, -4 }, { 26696, 10, -4 }, { 19181, 10, -4 }, { 42623, 10, -4 }, { 39818, 10, -4 }, { 32305, 10, -4 }, { -51473, 10, -4 }, { -22657, 10, -4 }, { -63622, 10, -4 }, { -31146, 10, -4 }, { -44027, 10, -4 }, { -64473, 10, -4 }, { 1737, 10, -4 }, { 11435, 10, -4 }, { 47727, 10, -4 }, { 34121, 10, -4 } }, y { { 29021, 10, -4 }, { 23308, 10, -4 }, { -21659, 10, -4 }, { -891, 10, -4 }, { -2485, 10, -4 }, { 6687, 10, -4 }, { -949, 10, -3 }, { -5459, 10, -4 }, { 1228, 10, -4 }, { 2234, 10, -4 }, { -1905, 10, -3 }, { 15433, 10, -4 }, { -5847, 10, -4 }, { 16841, 10, -4 }, { 22837, 10, -4 }, { 2882, 10, -4 }, { -25958, 10, -4 }, { -19381, 10, -4 }, { 12242, 10, -4 }, { -10618, 10, -4 }, { -532, 10, -3 }, { 8153, 10, -4 }, { -14706, 10, -4 }, { 20025, 10, -4 }, { -24379, 10, -4 }, { -903, 10, -4 }, { 33335, 10, -4 }, { -36501, 10, -4 }, { -24781, 10, -4 }, { 156, 10, -2 }, { -18243, 10, -4 }, { 15624, 10, -4 }, { -25283, 10, -4 } }, z { { 617, 10, -3 }, { -921, 10, -4 }, { -567, 10, -3 }, { -3705, 10, -4 }, { 5968, 10, -4 }, { 5877, 10, -4 }, { -3652, 10, -4 }, { 1218, 10, -4 }, { -3125, 10, -4 }, { 2142, 10, -4 }, { 4536, 10, -4 }, { -6677, 10, -4 }, { -4081, 10, -4 }, { -1622, 10, -4 }, { -6036, 10, -4 }, { 352, 10, -3 }, { 3532, 10, -4 }, { -765, 10, -4 }, { 3403, 10, -4 }, { 1233, 10, -4 }, { -124, 10, -3 }, { 1033, 10, -4 }, { -1139, 10, -4 }, { -9956, 10, -4 }, { 7911, 10, -4 }, { -7417, 10, -4 }, { -8719, 10, -4 }, { 6114, 10, -4 }, { -1537, 10, -4 }, { 10564, 10, -4 }, { 1226, 10, -4 }, { 997, 10, -4 }, { -287, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005748FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 969874, 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 { 45783, 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 { "10 15 18270667780218379176", "10595046 47 18260551117400667166", "10616163 171 18410291393926796899", "11524674 6 16845574227649229359", "12403259 226 18411415128969837832", "12596602 18 14764335076964252287", "12616971 3 14979951497240053936", "12760667 363 18343865533064318035", "12916754 54 18341334469781289673", "13288520 33 18411982464406011045", "13402501 40 18412828001226861575", "14251751 18 18412267241896282246", "14341114 176 18410858780238426713", "14461889 52 18340760529776574618", "15183329 4 18187927240404407218", "15196674 1 18410291432148836512", "15352361 1 18411138047506676869", "15961568 22 17605269786395851556", "17492 89 18337390568716824807", "17844677 252 18412550928644201537", "18681886 176 18410570713193473888", "18927931 339 18334019393521170007", "200 152 17989485203842101648", "21033648 29 17274239670322849098", "21065201 7 18334284366563525857", "21267235 1 18408327713636078107", "21623969 137 17561368366120759558", "221357 26 18410853269700122113", "221490 88 18411138073593212816", "22393880 68 18261666004452206576", "2297311 6 18335423482754553407", "23402539 116 18260264140106776078", "23522609 53 18124629506596731033", "23557571 272 18412548691029342549", "23559900 14 18410566305987783609", "2871803 45 18334571373584681651", "3004659 81 18259700124901160539", "329604 57 18410579496158988004", "335352 9 18408881837943272957", "350125 39 18411984693209402340", "4073 2 18187930620200576698", "4214541 1 18410292497733112689", "465052 167 18130511907085120006", "5104073 3 18343015584357974856", "59755656 215 18334573525463893823", "59755656 520 18266744572095914937", "6823239 73 18412535527118293016", "7495541 125 18342739641552211752", "9709674 26 18263082278761198449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44265, 10, -2 }, { 1423, 10, -2 }, { 285, 10, -2 }, { 74, 10, -2 }, { 851, 10, -2 }, { 65, 10, -2 }, { 1, 10, -2 }, { -765, 10, -2 }, { -257, 10, -2 }, { -95, 10, -2 }, { 4, 10, -2 }, { -5, 10, -2 }, { 6, 10, -2 }, { 141, 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 { 9692, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2398, 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 "2010.05.05" }, value ivec { 1, 10, 2, 9, 5, 6, 7, 4, 8, 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 { "33", "1 -0.18", "10 0.36", "11 -0.15", "12 -0.18", "13 -0.15", "14 0.56", "15 -0.14", "16 0.1", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 -0.15", "21 0.13", "22 -0.15", "23 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "4 -0.52", "5 -0.49", "6 -0.46", "7 0.91", "8 0.09", "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 { 3, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 16 19 20 21 22 23 rings", "6 8 9 10 12 14 15 rings", "6 8 9 11 13 17 18 rings" } } }, count { heavy-atom 23, 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 } } }