PC-Compounds ::= { { id { id cid 6793029 }, 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 }, element { o, n, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 14, 3, 11, 12, 6, 15, 8, 10, 9, 10, 8, 14, 25, 26, 9, 14, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 3, right 8, rtop 4, rbottom 9, 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, 23, 24, 25, 26 }, conformers { { x { { 31232, 10, -4 }, { -32413, 10, -4 }, { -2044, 10, -3 }, { 2007, 10, -4 }, { 22902, 10, -4 }, { -9409, 10, -4 }, { 10716, 10, -4 }, { 132, 10, -3 }, { 14913, 10, -4 }, { 14723, 10, -4 }, { -32518, 10, -4 }, { -43808, 10, -4 }, { 20865, 10, -4 }, { 19908, 10, -4 }, { -19738, 10, -4 }, { -31693, 10, -4 }, { -24379, 10, -4 }, { -41815, 10, -4 }, { -43891, 10, -4 }, { -53215, 10, -4 }, { -43792, 10, -4 }, { 26075, 10, -4 }, { 13181, 10, -4 }, { 2807, 10, -3 }, { 1296, 10, -3 }, { 1446, 10, -4 } }, y { { -19674, 10, -4 }, { -414, 10, -3 }, { 321, 10, -3 }, { 16011, 10, -4 }, { 6844, 10, -4 }, { -448, 10, -3 }, { -26215, 10, -4 }, { 2395, 10, -4 }, { -3207, 10, -4 }, { 18057, 10, -4 }, { -7727, 10, -4 }, { 4451, 10, -4 }, { 31503, 10, -4 }, { -17027, 10, -4 }, { 11636, 10, -4 }, { 1025, 10, -4 }, { -1465, 10, -3 }, { -12967, 10, -4 }, { 13723, 10, -4 }, { -851, 10, -4 }, { 7117, 10, -4 }, { 31885, 10, -4 }, { 39272, 10, -4 }, { 33288, 10, -4 }, { -36107, 10, -4 }, { -2359, 10, -3 } }, z { { -441, 10, -3 }, { -1694, 10, -4 }, { -4681, 10, -4 }, { -646, 10, -4 }, { 1626, 10, -4 }, { -3685, 10, -4 }, { 3925, 10, -4 }, { -1708, 10, -4 }, { -21, 10, -3 }, { 1292, 10, -4 }, { 12508, 10, -4 }, { -4877, 10, -4 }, { 3067, 10, -4 }, { -509, 10, -4 }, { 1037, 10, -4 }, { 19069, 10, -4 }, { 14953, 10, -4 }, { 1501, 10, -3 }, { 986, 10, -4 }, { -3005, 10, -4 }, { -15514, 10, -4 }, { 12671, 10, -4 }, { 2814, 10, -4 }, { -4959, 10, -4 }, { 4193, 10, -4 }, { 712, 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 "0067A74500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 359082, 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 { 30859, 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 { "1 1 18267019642854004260", "10465860 228 18341617044222298065", "10608611 8 18334288791002391141", "11471102 20 18410569574415269157", "12346645 6 18342734143535091604", "14251717 144 18411411821807836783", "14252887 29 18059013869860742542", "14648413 74 18335416876778464529", "15442244 35 18197781007719951473", "16945 1 18340764931258261316", "19049666 15 18115298978414582829", "201361 129 18271257121860032937", "20201158 50 18260831441020713579", "20279233 1 18113616811560244307", "20645477 70 18341607114563657303", "20671657 53 18270121184498314927", "20708731 107 18334303084257640684", "20715346 28 18041281066876549555", "20871998 22 18128256671223881206", "21524375 3 17769654539890393636", "2255824 54 18341894108014095918", "22943178 12 18186519938761650891", "23530152 11 18122626321233084038", "2748010 2 18124861383738655796", "3071541 250 18340780234542988500", "33824 294 18264204888908052811", "458136 41 18048619275735885048", "6049 1 18041006146041207069", "7364860 26 18341610434188274276", "81228 2 17547843058659565736", "81539 233 18263076781018813460" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25236, 10, -2 }, { 597, 10, -2 }, { 282, 10, -2 }, { 78, 10, -2 }, { 758, 10, -2 }, { 46, 10, -2 }, { -15, 10, -2 }, { -9, 10, -2 }, { 7, 10, -2 }, { -362, 10, -2 }, { -29, 10, -2 }, { 48, 10, -2 }, { -7, 10, -2 }, { 66, 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 { 512679, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1501, 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 { 2, 8, 17, 13, 14, 18, 10, 15, 19, 9, 7, 12, 4, 5, 16, 3, 6, 1, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.6", "11 0.27", "12 0.27", "13 0.06", "14 0.63", "15 0.36", "2 -0.54", "25 0.37", "26 0.37", "3 -0.31", "4 -0.66", "5 -0.66", "6 -0.5", "7 -0.8", "8 0.66", "9 0.45" } }, { 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 { "6", "1 1 acceptor", "1 5 acceptor", "1 7 donor", "3 4 5 10 cation", "3 4 6 8 cation", "5 4 5 8 9 10 rings" } } }, count { heavy-atom 14, 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 } } }