PC-Compounds ::= { { id { id cid 637520 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 12, 12, 12 }, aid2 { 11, 12, 11, 4, 5, 6, 7, 13, 8, 14, 10, 15, 9, 16, 9, 17, 18, 11, 19, 20, 21, 22 }, order { single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 3, lbottom 15, right 10, rtop 19, rbottom 11, 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, 22 }, conformers { { x { { 34449, 10, -4 }, { 29744, 10, -4 }, { -12034, 10, -4 }, { -16034, 10, -4 }, { -21567, 10, -4 }, { 2075, 10, -4 }, { -29564, 10, -4 }, { -35097, 10, -4 }, { -39095, 10, -4 }, { 12325, 10, -4 }, { 26312, 10, -4 }, { 48486, 10, -4 }, { -8997, 10, -4 }, { -18642, 10, -4 }, { 422, 10, -3 }, { -32688, 10, -4 }, { -42521, 10, -4 }, { -49631, 10, -4 }, { 10851, 10, -4 }, { 51319, 10, -4 }, { 51143, 10, -4 }, { 53855, 10, -4 } }, y { { 8501, 10, -4 }, { -13598, 10, -4 }, { -2515, 10, -4 }, { 10774, 10, -4 }, { -12483, 10, -4 }, { -5977, 10, -4 }, { 14097, 10, -4 }, { -9159, 10, -4 }, { 413, 10, -3 }, { 2637, 10, -4 }, { -214, 10, -3 }, { 5731, 10, -4 }, { 18838, 10, -4 }, { -22894, 10, -4 }, { -16437, 10, -4 }, { 24437, 10, -4 }, { -16917, 10, -4 }, { 6715, 10, -4 }, { 13114, 10, -4 }, { 2169, 10, -4 }, { -1631, 10, -4 }, { 15029, 10, -4 } }, z { { 2024, 10, -4 }, { -2798, 10, -4 }, { -619, 10, -4 }, { -2029, 10, -4 }, { 1472, 10, -4 }, { -1329, 10, -4 }, { -1346, 10, -4 }, { 2154, 10, -4 }, { 744, 10, -4 }, { 519, 10, -4 }, { -357, 10, -4 }, { 1566, 10, -4 }, { -387, 10, -3 }, { 2607, 10, -4 }, { -3416, 10, -4 }, { -2489, 10, -4 }, { 3782, 10, -4 }, { 1265, 10, -4 }, { 2883, 10, -4 }, { -8385, 10, -4 }, { 9211, 10, -4 }, { 3627, 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 "0009BA5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 309563, 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 { 10148, 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 { "10014705 185 18187359918163579757", "10608611 8 18411697647401717437", "11132069 177 18260267434457526893", "12932764 1 17346306116161824694", "13024252 1 15285359514321149381", "13214271 11 18412261753170521709", "13897977 58 18335144227685299116", "14144814 61 18334575715764826347", "14325111 11 18410855434358371023", "15219456 202 18271530805575898167", "18186145 218 18271252620749636950", "190213 19 17603588521283339687", "20279233 1 18341618113579256558", "20510252 161 18341614776690406673", "20645477 56 18335702715521160149", "20645477 70 17917151589794989366", "20871998 184 18271250525238691639", "22485316 2 18410571781859848914", "23402539 116 18410284848665494631", "23559900 14 18340765932412961066", "3248919 1 17022913349569274098", "42 15 18113333085989080626", "449060 50 18410857676669072172", "5104073 3 18409730625394425482", "77779 3 18410857650925525110", "9709674 26 18410580595275658854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 861, 10, -2 }, { 134, 10, -2 }, { 62, 10, -2 }, { 698, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -117, 10, -2 }, { -55, 10, -2 }, { -59, 10, -2 }, { 3, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 482953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 136, 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 "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.43", "10 -0.14", "11 0.71", "12 0.28", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "3 0.03", "4 -0.15", "5 -0.15", "6 -0.18", "7 -0.15", "8 -0.15", "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 { 3, 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 { "2", "1 2 acceptor", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 12, 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 1 } } }