PC-Compounds ::= { { id { id cid 5469189 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, n, n, n, n, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 13 }, aid2 { 12, 3, 7, 11, 4, 14, 9, 9, 13, 10, 13, 19, 20, 12, 21, 22, 10, 12, 15, 16, 17, 18 }, order { double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 9, rtop 10, rbottom 5, 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 }, conformers { { x { { -35048, 10, -4 }, { 30083, 10, -4 }, { 1938, 10, -3 }, { 7366, 10, -4 }, { -834, 10, -4 }, { -22764, 10, -4 }, { 29854, 10, -4 }, { -15697, 10, -4 }, { -2199, 10, -4 }, { -16383, 10, -4 }, { 42648, 10, -4 }, { -23363, 10, -4 }, { -13044, 10, -4 }, { 19879, 10, -4 }, { 43323, 10, -4 }, { 43847, 10, -4 }, { 51212, 10, -4 }, { -15772, 10, -4 }, { 20769, 10, -4 }, { 36688, 10, -4 }, { -19508, 10, -4 }, { -6066, 10, -4 } }, y { { 11595, 10, -4 }, { 6001, 10, -4 }, { -3053, 10, -4 }, { 3034, 10, -4 }, { -18617, 10, -4 }, { -12457, 10, -4 }, { 9992, 10, -4 }, { 22257, 10, -4 }, { -5169, 10, -4 }, { -1502, 10, -4 }, { -1102, 10, -4 }, { 11394, 10, -4 }, { -22374, 10, -4 }, { -11161, 10, -4 }, { -4352, 10, -4 }, { -994, 10, -3 }, { 553, 10, -3 }, { -32825, 10, -4 }, { 14146, 10, -4 }, { 17422, 10, -4 }, { 31654, 10, -4 }, { 21372, 10, -4 } }, z { { -4498, 10, -4 }, { -2005, 10, -4 }, { -4829, 10, -4 }, { -3998, 10, -4 }, { 701, 10, -4 }, { 3003, 10, -4 }, { 1176, 10, -3 }, { 2791, 10, -4 }, { -125, 10, -3 }, { 296, 10, -4 }, { -4377, 10, -4 }, { -729, 10, -4 }, { 3134, 10, -4 }, { 1348, 10, -4 }, { -14831, 10, -4 }, { 2024, 10, -4 }, { -2645, 10, -4 }, { 5218, 10, -4 }, { 13782, 10, -4 }, { 13199, 10, -4 }, { 2446, 10, -4 }, { 5871, 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 "0053740500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 296943, 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 { 35939, 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 { "10608611 8 18342737468325192192", "124424 183 18059858342441053438", "12500047 106 18410290315989966166", "12716758 59 18412263947582467682", "12932764 1 17774164633940592158", "13024252 1 12179835126493744591", "13380535 76 18339080393381775287", "14325111 11 18409451379774752966", "14897335 6 18335979770791790047", "15775835 57 18040998410377845552", "17846911 113 18411412895707896833", "20510252 161 18339929328000863162", "20524608 308 18412828018469956470", "20645464 45 18272379671576034662", "20645477 56 18409732880605845220", "20828058 34 18410576158468375485", "20871998 184 18198633309377498391", "21524375 3 18267582416571192071", "23402539 116 18342168995033246663", "23559900 14 18342458137001197548", "2748010 2 18264223425955331839", "305870 269 18117559513732610811", "3071541 236 18187358857179992043", "6333449 129 18412827997047406199", "7364860 26 17909266888627185767", "75552 356 18335703879188025244" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2268, 10, -1 }, { 596, 10, -2 }, { 203, 10, -2 }, { 74, 10, -2 }, { 588, 10, -2 }, { 36, 10, -2 }, { -1, 10, -1 }, { -195, 10, -2 }, { 35, 10, -2 }, { -17, 10, -1 }, { -28, 10, -2 }, { 32, 10, -2 }, { -1, 10, -1 }, { 46, 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 { 463525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 134, 10, 0 } } } } }, 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 { 3, 40, 43, 36, 21, 28, 42, 29, 45, 23, 41, 7, 17, 32, 26, 44, 27, 22, 31, 37, 34, 18, 46, 13, 20, 24, 39, 11, 15, 25, 30, 33, 10, 14, 19, 2, 38, 16, 1, 12, 35, 4, 5, 8, 6, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.45", "11 0.27", "12 0.63", "13 0.6", "14 0.36", "18 0.06", "19 0.36", "2 -0.27", "20 0.36", "21 0.37", "22 0.37", "3 -0.31", "4 -0.5", "5 -0.66", "6 -0.66", "7 -0.72", "8 -0.8", "9 0.66" } }, { 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 { "7", "1 1 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 4 5 9 cation", "3 5 6 13 cation", "5 5 6 9 10 13 rings" } } }, count { heavy-atom 13, 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 9 } } }