PC-Compounds ::= { { id { id cid 6763009 }, 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 5, rbottom 10, parity any, 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 { { -35071, 10, -4 }, { 30057, 10, -4 }, { 19375, 10, -4 }, { 7347, 10, -4 }, { -807, 10, -4 }, { -22751, 10, -4 }, { 29815, 10, -4 }, { -15597, 10, -4 }, { -2201, 10, -4 }, { -16394, 10, -4 }, { 42638, 10, -4 }, { -23402, 10, -4 }, { -1301, 10, -3 }, { 1989, 10, -3 }, { 43324, 10, -4 }, { 43854, 10, -4 }, { 51186, 10, -4 }, { -15715, 10, -4 }, { 20719, 10, -4 }, { 36631, 10, -4 }, { -19288, 10, -4 }, { -5976, 10, -4 } }, y { { 11994, 10, -4 }, { 6043, 10, -4 }, { -3033, 10, -4 }, { 3027, 10, -4 }, { -18646, 10, -4 }, { -12536, 10, -4 }, { 10024, 10, -4 }, { 22036, 10, -4 }, { -52, 10, -2 }, { -1564, 10, -4 }, { -1031, 10, -4 }, { 11316, 10, -4 }, { -22431, 10, -4 }, { -11145, 10, -4 }, { -4273, 10, -4 }, { -9871, 10, -4 }, { 5618, 10, -4 }, { -3289, 10, -3 }, { 14156, 10, -4 }, { 17468, 10, -4 }, { 31483, 10, -4 }, { 21028, 10, -4 } }, z { { -4452, 10, -4 }, { -1998, 10, -4 }, { -4832, 10, -4 }, { -4001, 10, -4 }, { 681, 10, -4 }, { 298, 10, -3 }, { 11769, 10, -4 }, { 2832, 10, -4 }, { -1261, 10, -4 }, { 282, 10, -4 }, { -4371, 10, -4 }, { -736, 10, -4 }, { 3107, 10, -4 }, { 134, 10, -3 }, { -14828, 10, -4 }, { 2024, 10, -4 }, { -2632, 10, -4 }, { 5183, 10, -4 }, { 13791, 10, -4 }, { 13215, 10, -4 }, { 2544, 10, -4 }, { 5905, 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 "0067320100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 299296, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35937, 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 18059858342441040446", "12500047 106 18410290315989959670", "12716758 59 18412263951877434978", "12932764 1 17774164633940585662", "13024252 1 12179835126488469839", "13380535 76 18339361868358485943", "14325111 11 18409451379774746470", "14897335 6 18335979770797058303", "15775835 57 18040998406067066992", "17846911 113 18411412895697360297", "20510252 161 18339929328000863170", "20524608 308 18412828018469956470", "20645464 45 18272379671581309414", "20645477 56 18409732880605845220", "20828058 34 18410576158463107229", "20871998 184 18198633309372223639", "21524375 3 18267582416571192071", "23402539 116 18342168995033259655", "23559900 14 18342177761541395948", "2748010 2 18264223430250299135", "305870 269 18117559517995949083", "3071541 236 18187358857179992043", "6333449 129 18412827997047399703", "7364860 26 17981324482670394959", "75552 356 18335703879188025244" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2268, 10, -1 }, { 596, 10, -2 }, { 204, 10, -2 }, { 74, 10, -2 }, { 586, 10, -2 }, { 38, 10, -2 }, { -1, 10, -1 }, { -199, 10, -2 }, { 35, 10, -2 }, { -171, 10, -2 }, { -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 "2012.01.18" }, value fval { 463595, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, 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, 31, 34, 22, 18, 27, 30, 15, 33, 8, 28, 32, 26, 20, 36, 17, 38, 25, 14, 37, 29, 7, 16, 21, 13, 23, 19, 2, 12, 35, 5, 4, 24, 9, 1, 6, 11, 10 } } } } }, 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 "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 9 } } }