PC-Compounds ::= { { id { id cid 70390785 }, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 8, 14, 11, 16, 15, 17, 7, 15, 7, 9, 10, 8, 21, 22, 12, 23, 13, 24, 12, 13, 25, 26, 15, 27, 28, 19, 29, 30, 18, 31, 32, 33, 34, 35, 20, 36, 37, 38 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -26792, 10, -4 }, { 5075, 10, -3 }, { -60332, 10, -4 }, { -6122, 10, -4 }, { -5197, 10, -3 }, { 10998, 10, -4 }, { -293, 10, -3 }, { -13966, 10, -4 }, { 21041, 10, -4 }, { 14315, 10, -4 }, { 37714, 10, -4 }, { 34398, 10, -4 }, { 27673, 10, -4 }, { -37114, 10, -4 }, { -50423, 10, -4 }, { 60495, 10, -4 }, { -73651, 10, -4 }, { -83399, 10, -4 }, { 7237, 10, -3 }, { 76947, 10, -4 }, { -13419, 10, -4 }, { -12369, 10, -4 }, { 18704, 10, -4 }, { 6843, 10, -4 }, { 41878, 10, -4 }, { 30204, 10, -4 }, { -35853, 10, -4 }, { -36877, 10, -4 }, { 5655, 10, -3 }, { 63589, 10, -4 }, { -75759, 10, -4 }, { -74607, 10, -4 }, { -93703, 10, -4 }, { -82435, 10, -4 }, { -81302, 10, -4 }, { 77561, 10, -4 }, { 85654, 10, -4 }, { 72154, 10, -4 } }, y { { -3947, 10, -4 }, { 5954, 10, -4 }, { 8368, 10, -4 }, { -20636, 10, -4 }, { -13007, 10, -4 }, { -4968, 10, -4 }, { -8795, 10, -4 }, { 1815, 10, -4 }, { -14606, 10, -4 }, { 834, 10, -3 }, { 237, 10, -3 }, { -10937, 10, -4 }, { 12009, 10, -4 }, { 5809, 10, -4 }, { -1001, 10, -4 }, { -171, 10, -3 }, { 3366, 10, -4 }, { 14906, 10, -4 }, { 6927, 10, -4 }, { 9743, 10, -4 }, { 6452, 10, -4 }, { 9246, 10, -4 }, { -25046, 10, -4 }, { 16172, 10, -4 }, { -18793, 10, -4 }, { 22389, 10, -4 }, { 13266, 10, -4 }, { 10501, 10, -4 }, { -5496, 10, -4 }, { -10183, 10, -4 }, { -3937, 10, -4 }, { -1472, 10, -4 }, { 1143, 10, -3 }, { 1996, 10, -3 }, { 22384, 10, -4 }, { 11096, 10, -4 }, { 16082, 10, -4 }, { 5832, 10, -4 } }, z { { 419, 10, -4 }, { -6724, 10, -4 }, { 645, 10, -4 }, { 211, 10, -3 }, { 3082, 10, -4 }, { -187, 10, -3 }, { -184, 10, -4 }, { -1208, 10, -4 }, { -952, 10, -4 }, { -4417, 10, -4 }, { -5132, 10, -4 }, { -2584, 10, -4 }, { -6048, 10, -4 }, { -513, 10, -4 }, { 1306, 10, -4 }, { 338, 10, -4 }, { 2211, 10, -4 }, { 1237, 10, -4 }, { 3018, 10, -4 }, { 15266, 10, -4 }, { -11118, 10, -4 }, { 6682, 10, -4 }, { 962, 10, -4 }, { -52, 10, -2 }, { -2073, 10, -4 }, { -8027, 10, -4 }, { 7406, 10, -4 }, { -10403, 10, -4 }, { 9859, 10, -4 }, { -5888, 10, -4 }, { -5681, 10, -4 }, { 11995, 10, -4 }, { 2393, 10, -4 }, { -8429, 10, -4 }, { 8956, 10, -4 }, { -5572, 10, -4 }, { 16545, 10, -4 }, { 24171, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432140100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 445803, 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 { 30463, 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 { "10 15 18113898295438366232", "10299344 5 10447929473186002477", "11315181 36 16988564611535516571", "11638347 137 15430036543589780561", "125118 31 18413390955960774456", "12838862 33 18338220618602504717", "13073987 5 18188206481512469752", "13533116 47 14261083034811859806", "14123256 10 18059858355183731953", "14170010 4 18410577275724160556", "14251764 18 18113898273077111546", "14251764 46 18410293609696937260", "14729087 3 18412825768539946561", "15048467 5 18059855078186813194", "15690457 1 12396304776979195201", "18006028 8 7925912573572625503", "20281389 69 17748826336991868388", "20554085 129 17989193851132168394", "21095086 128 13262399968856004449", "21150785 3 15123789587095587137", "22224240 67 18409445894869615150", "23035841 295 8430319034852483980", "23402539 116 18341893021477021535", "246663 6 11746935374014339088", "300161 21 18131350812671124567", "3009799 131 17418094334478211536", "33532 11 12612745814028698376", "335352 9 18335987540666937460", "3545911 37 18409451388243420247", "4072396 5 18334009498301407950", "4073 2 17822020847353725371", "4340502 62 16298389054307871834", "5758199 1 18412265029803534419", "59682541 35 18408887364980646537", "59755656 520 16805321136757324691", "8209 1 18342740710503144365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 2339, 10, -2 }, { 144, 10, -2 }, { 8, 10, -1 }, { 1818, 10, -2 }, { 35, 10, -2 }, { 13, 10, -2 }, { -1087, 10, -2 }, { 561, 10, -2 }, { 25, 10, -2 }, { 8, 10, -2 }, { -112, 10, -2 }, { -17, 10, -2 }, { 53, 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 { 771492, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2233, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 6, 20, 23, 10, 5, 15, 8, 13, 25, 21, 24, 2, 17, 19, 11, 18, 12, 7, 16, 4, 22, 14, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.56", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.34", "15 0.66", "16 0.42", "17 0.28", "19 -0.29", "2 -0.36", "20 -0.3", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.43", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.57", "6 0.09", "7 0.42", "8 0.34", "9 -0.15" } }, { 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 { 1, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 4 acceptor", "1 5 acceptor", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 20, 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 2 } } }