PC-Compounds ::= { { id { id cid 11630874 }, 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, 27, 28, 29 }, element { s, f, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18 }, aid2 { 16, 21, 20, 8, 10, 14, 29, 19, 21, 19, 21, 28, 9, 11, 14, 15, 12, 13, 12, 22, 23, 16, 24, 17, 18, 25, 19, 20, 26, 20, 27 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 24, right 16, rtop 1, rbottom 19, parity same, 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, 27, 28, 29 }, conformers { { x { { -22665, 10, -4 }, { 54255, 10, -4 }, { -631, 10, -4 }, { 35279, 10, -4 }, { -52211, 10, -4 }, { -38987, 10, -4 }, { -4788, 10, -3 }, { 11514, 10, -4 }, { 22676, 10, -4 }, { -9702, 10, -4 }, { 10414, 10, -4 }, { -3412, 10, -4 }, { -23572, 10, -4 }, { 3418, 10, -3 }, { 2184, 10, -3 }, { -29988, 10, -4 }, { 44849, 10, -4 }, { 3251, 10, -3 }, { -44564, 10, -4 }, { 44014, 10, -4 }, { -37918, 10, -4 }, { 18394, 10, -4 }, { -8111, 10, -4 }, { -2945, 10, -3 }, { 13043, 10, -4 }, { 53877, 10, -4 }, { 31874, 10, -4 }, { -57481, 10, -4 }, { 43956, 10, -4 } }, y { { 11425, 10, -4 }, { 23473, 10, -4 }, { -6587, 10, -4 }, { -16285, 10, -4 }, { -9589, 10, -4 }, { 31759, 10, -4 }, { 1185, 10, -3 }, { -12221, 10, -4 }, { -3063, 10, -4 }, { -16667, 10, -4 }, { -25691, 10, -4 }, { -28617, 10, -4 }, { -14464, 10, -4 }, { -5356, 10, -4 }, { 8192, 10, -4 }, { -2926, 10, -4 }, { 3607, 10, -4 }, { 17154, 10, -4 }, { -1033, 10, -4 }, { 14862, 10, -4 }, { 20177, 10, -4 }, { -32746, 10, -4 }, { -38284, 10, -4 }, { -22955, 10, -4 }, { 10208, 10, -4 }, { 1955, 10, -4 }, { 2591, 10, -3 }, { 15088, 10, -4 }, { -16146, 10, -4 } }, z { { 5088, 10, -4 }, { -3349, 10, -4 }, { -2982, 10, -4 }, { 14206, 10, -4 }, { -7077, 10, -4 }, { 9133, 10, -4 }, { 872, 10, -4 }, { -901, 10, -4 }, { -1425, 10, -4 }, { -2109, 10, -4 }, { 1286, 10, -4 }, { 503, 10, -4 }, { -3763, 10, -4 }, { 6123, 10, -4 }, { -9621, 10, -4 }, { -995, 10, -4 }, { 5475, 10, -4 }, { -1027, 10, -3 }, { -2876, 10, -4 }, { -2722, 10, -4 }, { 5403, 10, -4 }, { 3102, 10, -4 }, { 1685, 10, -4 }, { -719, 10, -3 }, { -15688, 10, -4 }, { 11293, 10, -4 }, { -16664, 10, -4 }, { 303, 10, -4 }, { 18598, 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 "00B1791A00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 404397, 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 { 35522, 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 17967532333644913442", "10498660 4 18201160966440237865", "10670039 82 18337685156492642828", "12107183 9 17976532819486119050", "12403260 363 18338224986405000587", "12596602 18 17603580880552371017", "12633257 1 15719399485574675984", "12916748 109 18341337772410628007", "13257819 101 16485540296464203696", "13583140 156 17240485844460902627", "13965767 371 18114182973806513340", "14251764 75 17985562043908849113", "14341114 328 18272374153112634913", "14739800 52 18199168763599066344", "14767858 380 18269821160423094831", "14787075 74 18335699511934792059", "15196674 1 18411700963316728621", "17810953 82 18051420573892715689", "19377110 9 18411424999453089227", "20715895 44 17833543493206316105", "20739085 24 17967818202404680372", "21524375 3 18409727369920406263", "21864079 5 18410862048644936645", "235170 7 15410611458840451465", "23559900 14 17700974340535513030", "245318 6 17679037116619465340", "341906 21 18201994434924388368", "38570 142 17315664991255864044", "394222 165 18336261228446701147", "474 4 18333731295193218571", "5104073 3 18260832574865414275", "6328613 192 18262246607766064036", "633830 44 18341331098015801646", "7064713 232 18411695448478948576", "7808743 9 18340486780739114744", "960060 61 11239990161749830643", "9981440 41 18408324401921277651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40029, 10, -2 }, { 1117, 10, -2 }, { 305, 10, -2 }, { 91, 10, -2 }, { 149, 10, -2 }, { 17, 10, -2 }, { -5, 10, -2 }, { 736, 10, -2 }, { -23, 10, -2 }, { 53, 10, -2 }, { -35, 10, -2 }, { -36, 10, -2 }, { 11, 10, -2 }, { -185, 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 { 87752, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 219, 10, 0 } } } } }, 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 { 4, 33, 35, 1, 17, 23, 29, 3, 27, 6, 14, 30, 20, 12, 28, 7, 36, 34, 5, 18, 21, 9, 25, 31, 11, 16, 32, 19, 2, 26, 8, 10, 15, 13, 24, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.24", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.11", "14 0.08", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.19", "20 0.19", "21 0.77", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.45", "3 -0.28", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 0.09", "9 0.05" } }, { 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 { 24, 10, -1 } }, { 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 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "5 1 7 16 19 21 rings", "5 3 8 10 11 12 rings", "6 9 14 15 17 18 20 rings" } } }, count { heavy-atom 21, 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 11 } } }