PC-Compounds ::= { { id { id cid 5284553 }, 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, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 6, value -1 }, { aid 9, value -1 }, { aid 10, value -1 }, { aid 13, value 1 }, { aid 14, value 1 }, { aid 15, value 1 }, { aid 16, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 11, 12, 17, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 13, 17, 14, 18, 15, 19, 16, 20, 13, 14, 13, 14, 15, 16, 15, 16, 18, 19, 21, 20, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 18, bottom 19, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 20, bottom 17, below 22, parity counterclockwise, type tetrahedral } }, 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 { { 4352, 10, -4 }, { -3906, 10, -4 }, { 25164, 10, -4 }, { -254, 10, -2 }, { 6157, 10, -4 }, { -6016, 10, -4 }, { 6939, 10, -4 }, { -5458, 10, -4 }, { 41033, 10, -4 }, { -41975, 10, -4 }, { 4595, 10, -3 }, { -46008, 10, -4 }, { 5962, 10, -4 }, { -5237, 10, -4 }, { 38578, 10, -4 }, { -39002, 10, -4 }, { 3318, 10, -4 }, { -3766, 10, -4 }, { 17467, 10, -4 }, { -18152, 10, -4 }, { -263, 10, -3 }, { 197, 10, -3 }, { 22275, 10, -4 }, { 17024, 10, -4 }, { -18081, 10, -4 }, { -23003, 10, -4 } }, y { { 16734, 10, -4 }, { -16612, 10, -4 }, { -1314, 10, -4 }, { 1435, 10, -4 }, { 29122, 10, -4 }, { -28879, 10, -4 }, { 39268, 10, -4 }, { -39252, 10, -4 }, { -3373, 10, -4 }, { 2784, 10, -4 }, { -8401, 10, -4 }, { 8405, 10, -4 }, { 29553, 10, -4 }, { -29428, 10, -4 }, { -469, 10, -3 }, { 451, 10, -3 }, { 6203, 10, -4 }, { -5951, 10, -4 }, { 285, 10, -3 }, { -2963, 10, -4 }, { 9072, 10, -4 }, { -8501, 10, -4 }, { 11574, 10, -4 }, { -5179, 10, -4 }, { 4919, 10, -4 }, { -11878, 10, -4 } }, z { { -6757, 10, -4 }, { 62, 10, -2 }, { -3727, 10, -4 }, { 3979, 10, -4 }, { 11434, 10, -4 }, { -12036, 10, -4 }, { -8406, 10, -4 }, { 7694, 10, -4 }, { 11539, 10, -4 }, { -10603, 10, -4 }, { -962, 10, -3 }, { 10594, 10, -4 }, { -873, 10, -4 }, { 244, 10, -4 }, { -457, 10, -4 }, { 1223, 10, -4 }, { 2842, 10, -4 }, { -3315, 10, -4 }, { 7512, 10, -4 }, { -7467, 10, -4 }, { 11621, 10, -4 }, { -12336, 10, -4 }, { 12062, 10, -4 }, { 1498, 10, -3 }, { -15102, 10, -4 }, { -11577, 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 "0050A2C900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 653974, 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 { 40886, 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 { "10382601 240 17910695175996283707", "11680986 33 18196931299752958336", "14022347 108 18408891707250708594", "14178342 30 17906155601638809656", "14648413 74 18122341551937381424", "14790565 3 18337684030995407028", "20028762 73 18200594830143952727", "20510252 161 18269267964050212824", "20511035 2 17914330436009740572", "20600515 1 18342747320859096884", "20671657 1 18192434288637484141", "20871999 31 18263931102028531102", "21501502 16 17978506760600841980", "23402539 116 18272080570259100766", "23557571 272 18201725016786274444", "23558518 356 18123460850690785527", "266924 87 18049439240964254324", "3060560 45 18338781369648442407", "3084891 72 18411133593884495578", "3084891 8 18124036732584838038", "3250762 1 17977666742365262354", "350125 39 18193001628469078755", "43471831 8 18120654634765161922", "589210 1 17905606953519892357", "7164475 11 17839448235534642303", "74978 22 18265612280506946215", "81228 2 18271254815916009152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32123, 10, -2 }, { 663, 10, -2 }, { 396, 10, -2 }, { 106, 10, -2 }, { 34, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { -18, 10, -2 }, { -16, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { -9, 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 { 630239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 192, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 29, 33, 12, 21, 28, 25, 3, 27, 7, 31, 34, 6, 18, 16, 15, 1, 22, 20, 24, 17, 14, 8, 26, 30, 19, 23, 32, 9, 11, 13, 4, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.27", "10 -0.52", "11 -0.52", "12 -0.52", "13 1.03", "14 1.03", "15 1.03", "16 1.03", "17 0.28", "18 0.28", "19 0.28", "2 -0.27", "20 0.28", "3 -0.27", "4 -0.27", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.52" } }, { 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 { 11, 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 { "8", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }