PC-Compound ::= { id { id cid 689043 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12 }, aid2 { 8, 19, 9, 20, 13, 21, 13, 6, 7, 11, 8, 14, 10, 15, 9, 10, 16, 12, 17, 13, 18 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 17, right 12, rtop 18, rbottom 13, 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 }, conformers { { x { { 3319, 10, -3 }, { 40965, 10, -4 }, { -45229, 10, -4 }, { -40902, 10, -4 }, { 725, 10, -4 }, { 1035, 10, -3 }, { 463, 10, -3 }, { 23879, 10, -4 }, { 27784, 10, -4 }, { 1816, 10, -3 }, { -1338, 10, -3 }, { -23077, 10, -4 }, { -37095, 10, -4 }, { 7426, 10, -4 }, { -2423, 10, -4 }, { 21076, 10, -4 }, { -15669, 10, -4 }, { -21467, 10, -4 }, { 42003, 10, -4 }, { 41772, 10, -4 }, { -54698, 10, -4 } }, y { { -17785, 10, -4 }, { 8849, 10, -4 }, { 9658, 10, -4 }, { -11869, 10, -4 }, { -125, 10, -3 }, { -1127, 10, -3 }, { 12122, 10, -4 }, { -7918, 10, -4 }, { 5453, 10, -4 }, { 15473, 10, -4 }, { -4746, 10, -4 }, { 3952, 10, -4 }, { -669, 10, -4 }, { -21734, 10, -4 }, { 20284, 10, -4 }, { 25925, 10, -4 }, { -15038, 10, -4 }, { 14238, 10, -4 }, { -13667, 10, -4 }, { 18522, 10, -4 }, { 7109, 10, -4 } }, z { { 1936, 10, -4 }, { 508, 10, -4 }, { 3589, 10, -4 }, { -2597, 10, -4 }, { -1066, 10, -4 }, { 177, 10, -4 }, { -1779, 10, -4 }, { 705, 10, -4 }, { -5, 10, -4 }, { -1248, 10, -4 }, { -1627, 10, -4 }, { 1047, 10, -4 }, { 361, 10, -4 }, { 756, 10, -4 }, { -3015, 10, -4 }, { -187, 10, -3 }, { -427, 10, -3 }, { 4033, 10, -4 }, { 2149, 10, -4 }, { -117, 10, -4 }, { 3286, 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 "000A839300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 326032, 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 { 30506, 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 { "10219947 1 18412265021176552998", "10980938 120 18410011044025373774", "11062470 55 18272089404869723785", "11471102 20 18408881823882016612", "12032990 46 18337392638943783110", "12346645 6 18342740710956779662", "12932764 1 17346587599786472741", "13380535 76 18335702796809125162", "14144814 61 18413108359780516017", "14251717 144 18408600379001959303", "14325111 11 18411419527205616253", "14576447 43 18199175373047286799", "15219456 202 18187636964628010213", "15442244 35 18267587905397049569", "15501101 241 18260266343403952092", "15536298 74 18342739607007733550", "18186145 218 17967811626635825739", "200 152 18272642477099887159", "20279233 1 17095241436537016995", "20645477 70 18410571747737792927", "20871998 22 18126004858715295510", "21501925 9 18337099090987966450", "22485316 2 18409164407287330639", "23402539 116 17274819164432577013", "23402655 69 18412259528330223461", "2748010 2 18192697961406879940", "449060 62 18411420635455053572", "4990 188 18060151950489470156", "5104073 3 18411419505725655379", "581208 293 18334855047668835764", "77779 3 18410857663947525075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24406, 10, -2 }, { 778, 10, -2 }, { 151, 10, -2 }, { 61, 10, -2 }, { 593, 10, -2 }, { 1, 10, -1 }, { -1, 10, -2 }, { 8, 10, -2 }, { 47, 10, -2 }, { -89, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 10, -2 }, { -29, 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 { 514004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1372, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "21", "1 -0.53", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.71", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.53", "20 0.45", "21 0.5", "3 -0.65", "4 -0.57", "5 0.03", "6 -0.15", "7 -0.15", "8 0.08", "9 0.08" } }, { 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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 13 anion", "6 5 6 7 8 9 10 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 10 } }