PC-Compounds ::= { { id { id cid 3259 }, 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 }, element { i, i, i, i, o, o, o, o, o, c, c, c, c, c, c, 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, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 29 }, aid2 { 22, 23, 24, 25, 10, 17, 15, 16, 17, 27, 36, 28, 37, 11, 12, 13, 14, 18, 15, 19, 16, 20, 17, 21, 22, 23, 26, 32, 24, 30, 25, 31, 29, 33, 27, 28, 27, 28, 29, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, 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 }, conformers { { x { { 22203, 10, -4 }, { -22247, 10, -4 }, { 55181, 10, -4 }, { -55185, 10, -4 }, { 2, 10, -4 }, { -13, 10, -4 }, { 17, 10, -4 }, { 47137, 10, -4 }, { -47162, 10, -4 }, { 1, 10, -4 }, { 1, 10, -3 }, { 12584, 10, -4 }, { -1259, 10, -3 }, { 16, 10, -4 }, { 11797, 10, -4 }, { -11817, 10, -4 }, { 13, 10, -4 }, { 18, 10, -4 }, { 25259, 10, -4 }, { -2526, 10, -3 }, { 3, 10, -3 }, { 23345, 10, -4 }, { -23373, 10, -4 }, { 36775, 10, -4 }, { -36785, 10, -4 }, { 3, 10, -3 }, { 35819, 10, -4 }, { -35841, 10, -4 }, { 37, 10, -4 }, { 26058, 10, -4 }, { -26049, 10, -4 }, { 14, 10, -4 }, { 36, 10, -4 }, { 35, 10, -4 }, { 47, 10, -4 }, { 4461, 10, -3 }, { -54811, 10, -4 } }, y { { -43387, 10, -4 }, { -43364, 10, -4 }, { 4889, 10, -4 }, { 4943, 10, -4 }, { 14011, 10, -4 }, { -21585, 10, -4 }, { 36005, 10, -4 }, { -25056, 10, -4 }, { -25016, 10, -4 }, { 6732, 10, -4 }, { 17938, 10, -4 }, { -17, 10, -2 }, { -1686, 10, -4 }, { 30064, 10, -4 }, { -15177, 10, -4 }, { -15165, 10, -4 }, { 27635, 10, -4 }, { 17598, 10, -4 }, { 3728, 10, -4 }, { 3756, 10, -4 }, { 42217, 10, -4 }, { -23008, 10, -4 }, { -22985, 10, -4 }, { -4105, 10, -4 }, { -4065, 10, -4 }, { 29729, 10, -4 }, { -1747, 10, -3 }, { -17432, 10, -4 }, { 41957, 10, -4 }, { 14197, 10, -4 }, { 14227, 10, -4 }, { 8188, 10, -4 }, { 51633, 10, -4 }, { 29715, 10, -4 }, { 51281, 10, -4 }, { -34047, 10, -4 }, { -19459, 10, -4 } }, z { { -7545, 10, -4 }, { -755, 10, -3 }, { 898, 10, -3 }, { 8963, 10, -4 }, { 162, 10, -2 }, { -366, 10, -3 }, { 23423, 10, -4 }, { 6, 10, -4 }, { 23, 10, -4 }, { 351, 10, -3 }, { -6382, 10, -4 }, { 2894, 10, -4 }, { 2888, 10, -4 }, { 274, 10, -4 }, { -797, 10, -4 }, { -799, 10, -4 }, { 1462, 10, -3 }, { -20239, 10, -4 }, { 5653, 10, -4 }, { 5642, 10, -4 }, { -632, 10, -3 }, { -1815, 10, -4 }, { -1815, 10, -4 }, { 4706, 10, -4 }, { 4695, 10, -4 }, { -27187, 10, -4 }, { 953, 10, -4 }, { 948, 10, -4 }, { -20268, 10, -4 }, { 8501, 10, -4 }, { 8489, 10, -4 }, { -25637, 10, -4 }, { -948, 10, -4 }, { -38054, 10, -4 }, { -25847, 10, -4 }, { -2708, 10, -4 }, { 2307, 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 "00000CBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905916, 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 { 66119, 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 { "10940486 97 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18408036321110408535", "350125 39 18268714901285612610", "4409770 3 17973424538795325959", "469060 322 17387428843115113816", "6443956 14 18340771532612289963", "7399639 24 18339350891207924394", "81228 2 18044956579181177802", "9981440 41 17120792893108437034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6152, 10, -1 }, { 821, 10, -2 }, { 641, 10, -2 }, { 166, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { -66, 10, -2 }, { 514, 10, -2 }, { 345, 10, -2 }, { -1, 10, -2 }, { -283, 10, -2 }, { 0, 10, 0 }, { -225, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1309614, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3562, 10, -1 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.71", "11 -0.14", "12 -0.14", "13 -0.14", "14 0.09", "15 0.08", "16 0.08", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 0.08", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.08", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.08", "5 -0.43", "6 -0.17", "7 -0.57", "8 -0.53", "9 -0.53" } }, { 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 { 4, 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 { "13", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 5 10 11 14 17 rings", "6 11 14 18 21 26 29 rings", "6 12 15 19 22 24 27 rings", "6 13 16 20 23 25 28 rings", "6 6 10 12 13 15 16 rings" } } }, count { heavy-atom 29, 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 5 } } }