PC-Compound ::= { id { id cid 318232 }, 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, o, o, o, o, n, n, 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, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16 }, aid2 { 9, 14, 6, 15, 7, 7, 15, 8, 20, 11, 9, 10, 12, 11, 17, 13, 13, 18, 19, 21, 22, 23, 16, 24, 25, 26 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 { { 5908, 10, -4 }, { 2089, 10, -3 }, { -42283, 10, -4 }, { -25549, 10, -4 }, { 41827, 10, -4 }, { 15823, 10, -4 }, { -29982, 10, -4 }, { 1957, 10, -4 }, { -2745, 10, -4 }, { -7068, 10, -4 }, { -20791, 10, -4 }, { -16469, 10, -4 }, { -25492, 10, -4 }, { 9931, 10, -4 }, { 34533, 10, -4 }, { 3951, 10, -3 }, { -3312, 10, -4 }, { -20201, 10, -4 }, { -3611, 10, -3 }, { 22248, 10, -4 }, { 1295, 10, -4 }, { 14858, 10, -4 }, { 17034, 10, -4 }, { 35732, 10, -4 }, { 50442, 10, -4 }, { 36342, 10, -4 } }, y { { -27646, 10, -4 }, { 11294, 10, -4 }, { 12282, 10, -4 }, { 26375, 10, -4 }, { 1499, 10, -4 }, { -1508, 10, -4 }, { 14723, 10, -4 }, { -4144, 10, -4 }, { -17182, 10, -4 }, { 6428, 10, -4 }, { 3962, 10, -4 }, { -19647, 10, -4 }, { -9076, 10, -4 }, { -34111, 10, -4 }, { 11309, 10, -4 }, { 25443, 10, -4 }, { 16555, 10, -4 }, { -29779, 10, -4 }, { -11374, 10, -4 }, { -9153, 10, -4 }, { -38644, 10, -4 }, { -27044, 10, -4 }, { -42019, 10, -4 }, { 3089, 10, -3 }, { 25447, 10, -4 }, { 30294, 10, -4 } }, z { { -3629, 10, -4 }, { -704, 10, -4 }, { 688, 10, -4 }, { 2501, 10, -4 }, { 42, 10, -3 }, { -452, 10, -4 }, { 1087, 10, -4 }, { -874, 10, -4 }, { -2449, 10, -4 }, { 303, 10, -4 }, { -96, 10, -4 }, { -2848, 10, -4 }, { -1672, 10, -4 }, { 8428, 10, -4 }, { -201, 10, -4 }, { -502, 10, -4 }, { 1559, 10, -4 }, { -4084, 10, -4 }, { -2031, 10, -4 }, { -2202, 10, -4 }, { 13397, 10, -4 }, { 15179, 10, -4 }, { 5865, 10, -4 }, { 8188, 10, -4 }, { -132, 10, -4 }, { -9769, 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 "0004DB1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 55823, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3053, 10, -2 } }, { 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 18199467839040473240", "12173636 292 18339076120121314116", "12346645 44 18410009944307991675", "12390115 104 18198646477573173984", "12592029 89 18337113367090116986", "12644460 14 18119539742885697699", "13380535 76 18410292484726904487", "13380536 55 18340196406595603991", "14123255 52 18410572868539497717", "14897335 6 18412260601903079863", "15042514 8 17976824507869256946", "16945 1 17692535512131494455", "17834072 32 18411986896343548076", "18186145 218 18059309707365865708", "20510252 161 18198065974098443864", "20645477 56 18340207513439306872", "20671657 1 18266463092058975487", "212916 134 18199165396128096936", "21501502 16 18268982112438595303", "21524375 3 18343301457138362293", "23366157 5 18115309951671428338", "23402539 116 18055347204671844927", "23557571 272 17983029031148095276", "23558518 356 18190462855994144734", "23559900 14 18202847665302387204", "2748010 2 18339095825310072175", "305870 269 18336546032033062694", "3071541 12 18195812864383263966", "3091708 16 9264746075345779802", "43471831 8 18335134314901078810", "5939293 188 17619066131787645557", "6138700 20 18195534680285757062", "7364860 26 18196373615292447678", "81228 2 17764574813228378242", "81539 233 18260829250397079223", "9709674 26 18126290972551942198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28996, 10, -2 }, { 661, 10, -2 }, { 351, 10, -2 }, { 65, 10, -2 }, { 487, 10, -2 }, { 185, 10, -2 }, { -3, 10, -2 }, { -596, 10, -2 }, { -3, 10, -2 }, { -31, 10, -2 }, { -55, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 }, { -43, 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 { 597919, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1667, 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 "2012.02.08" }, value ivec { 1, 11, 25, 28, 2, 27, 26, 16, 9, 14, 15, 20, 12, 10, 7, 6, 3, 8, 21, 17, 19, 22, 5, 23, 29, 13, 24, 4, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.36", "10 -0.15", "11 0.13", "12 -0.15", "13 -0.15", "14 0.28", "15 0.66", "16 0.06", "17 0.15", "18 0.15", "19 0.15", "2 -0.13", "20 0.4", "3 -0.52", "4 -0.52", "5 -0.57", "6 -0.52", "7 0.91", "8 0.1", "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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }