PC-Compounds ::= { { id { id cid 54713866 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 16, 16, 16 }, aid2 { 10, 24, 12, 6, 6, 7, 12, 16, 13, 8, 9, 10, 11, 13, 17, 14, 15, 18, 14, 15, 19, 20, 21, 22, 23 }, order { single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, double, 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 }, conformers { { x { { -21813, 10, -4 }, { -37039, 10, -4 }, { 43681, 10, -4 }, { 36464, 10, -4 }, { -13943, 10, -4 }, { 34333, 10, -4 }, { -3016, 10, -4 }, { -5672, 10, -4 }, { 10351, 10, -4 }, { -19685, 10, -4 }, { 5132, 10, -4 }, { -27246, 10, -4 }, { 20922, 10, -4 }, { -29669, 10, -4 }, { 18314, 10, -4 }, { -11114, 10, -4 }, { 12514, 10, -4 }, { 3417, 10, -4 }, { -40031, 10, -4 }, { 26262, 10, -4 }, { -551, 10, -3 }, { -5449, 10, -4 }, { -20333, 10, -4 }, { -31414, 10, -4 } }, y { { 28178, 10, -4 }, { -1636, 10, -3 }, { 4594, 10, -4 }, { -1613, 10, -3 }, { -13088, 10, -4 }, { -3769, 10, -4 }, { -3779, 10, -4 }, { 10076, 10, -4 }, { -819, 10, -3 }, { 14566, 10, -4 }, { 19079, 10, -4 }, { -8898, 10, -4 }, { 901, 10, -4 }, { 5715, 10, -4 }, { 14522, 10, -4 }, { -27418, 10, -4 }, { -18836, 10, -4 }, { 29819, 10, -4 }, { 8948, 10, -4 }, { 21934, 10, -4 }, { -29992, 10, -4 }, { -30076, 10, -4 }, { -33305, 10, -4 }, { 29749, 10, -4 } }, z { { 427, 10, -4 }, { -483, 10, -4 }, { -284, 10, -4 }, { 279, 10, -4 }, { 106, 10, -4 }, { -5, 10, -4 }, { 186, 10, -4 }, { 88, 10, -4 }, { 211, 10, -4 }, { 202, 10, -4 }, { -305, 10, -4 }, { -205, 10, -4 }, { -9, 10, -4 }, { -76, 10, -4 }, { -318, 10, -4 }, { 187, 10, -4 }, { 342, 10, -4 }, { -522, 10, -4 }, { -103, 10, -4 }, { -56, 10, -3 }, { 9229, 10, -4 }, { -8793, 10, -4 }, { 187, 10, -4 }, { 424, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DE0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 498162, 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 { 35625, 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 18341608218201609328", "10967382 1 18122343755160587201", "11132069 177 18337949000433144672", "12032990 46 18410859879691902274", "13140716 1 18122348140264447395", "13380535 76 18195806267693169085", "14115302 16 17895761827731646183", "14144814 61 18410292506154209858", "14325111 11 18338517443744728448", "15196674 1 18410573976577360302", "15442244 35 18337390444457925554", "15536298 74 18270400624082656800", "16945 1 18338517550839238569", "17804303 29 18342181080770491276", "193761 8 18050287264818627457", "200 152 17988633125897244983", "20510252 161 18343865502308535377", "20711985 365 18409729594760607085", "20871998 184 18273496771099993847", "21029758 11 18343013432663761177", "21267235 1 18337963384141676674", "21501502 16 18339087080614251972", "2334 1 17762056944512066051", "23402539 116 18271800268067249671", "23463225 33 18409168796754437222", "23557571 272 18272380771852534116", "23559900 14 18127126369608575686", "2748010 2 18195253213096458479", "335352 9 18050285864970369852", "43471831 8 18262515879780973963", "5104073 3 18411417285285455714", "54173680 148 18337392759013125747", "7364860 26 18124877013024834800", "8809292 202 18189899888428298827", "9709674 26 18413112758012247726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29583, 10, -2 }, { 597, 10, -2 }, { 262, 10, -2 }, { 58, 10, -2 }, { 387, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 132, 10, -2 }, { 5, 10, -2 }, { -144, 10, -2 }, { -2, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { -5, 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 { 643087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1619, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.53", "10 0.05", "11 -0.15", "12 0.62", "13 0.13", "14 -0.14", "15 -0.15", "16 0.3", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "24 0.45", "3 -0.52", "4 -0.52", "5 -0.48", "6 0.91", "7 0.12", "8 0.03", "9 -0.15" } }, { 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 { 1, 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 donor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "6 5 7 8 10 12 14 rings", "6 7 8 9 11 13 15 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 3 } } }