PC-Compounds ::= { { id { id cid 31378 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { f, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27 }, aid2 { 10, 11, 49, 14, 52, 23, 27, 56, 26, 8, 11, 12, 18, 9, 15, 28, 10, 17, 29, 13, 14, 16, 23, 14, 30, 31, 19, 21, 22, 32, 16, 33, 34, 35, 36, 20, 37, 38, 39, 40, 41, 20, 25, 42, 43, 24, 44, 45, 46, 47, 48, 27, 26, 50, 51, 26, 53, 54, 55 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 15, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 13, bottom 9, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 21, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 10, below 32, parity counterclockwise, type tetrahedral } }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -11752, 10, -4 }, { 31693, 10, -4 }, { -1995, 10, -4 }, { 43884, 10, -4 }, { 68507, 10, -4 }, { -63972, 10, -4 }, { 19346, 10, -4 }, { 10477, 10, -4 }, { -3571, 10, -4 }, { -10784, 10, -4 }, { 32482, 10, -4 }, { 12405, 10, -4 }, { -257, 10, -2 }, { -2115, 10, -4 }, { 19392, 10, -4 }, { 33565, 10, -4 }, { -11664, 10, -4 }, { 21895, 10, -4 }, { -32994, 10, -4 }, { -25916, 10, -4 }, { -32702, 10, -4 }, { -26789, 10, -4 }, { 44655, 10, -4 }, { -47868, 10, -4 }, { -45177, 10, -4 }, { -53101, 10, -4 }, { 57796, 10, -4 }, { 905, 10, -3 }, { -279, 10, -3 }, { 11913, 10, -4 }, { 1825, 10, -3 }, { -6561, 10, -4 }, { 16487, 10, -4 }, { 18996, 10, -4 }, { 40307, 10, -4 }, { 36935, 10, -4 }, { -6844, 10, -4 }, { -11872, 10, -4 }, { 26328, 10, -4 }, { 12758, 10, -4 }, { 28675, 10, -4 }, { -25772, 10, -4 }, { -31323, 10, -4 }, { -30071, 10, -4 }, { -29137, 10, -4 }, { -36945, 10, -4 }, { -20075, 10, -4 }, { -24534, 10, -4 }, { 31517, 10, -4 }, { -52068, 10, -4 }, { -51309, 10, -4 }, { 3108, 10, -4 }, { -49963, 10, -4 }, { 57746, 10, -4 }, { 59503, 10, -4 }, { 69228, 10, -4 } }, y { { 273, 10, -4 }, { 2874, 10, -4 }, { -21658, 10, -4 }, { -16786, 10, -4 }, { -573, 10, -3 }, { 214, 10, -4 }, { -17, 10, -2 }, { 10767, 10, -4 }, { 9399, 10, -4 }, { -2835, 10, -4 }, { 3373, 10, -4 }, { -13548, 10, -4 }, { -4504, 10, -4 }, { -15771, 10, -4 }, { 22276, 10, -4 }, { 181, 10, -2 }, { 22252, 10, -4 }, { -491, 10, -3 }, { 8937, 10, -4 }, { 21015, 10, -4 }, { -15301, 10, -4 }, { -8692, 10, -4 }, { -472, 10, -3 }, { -15087, 10, -4 }, { 10366, 10, -4 }, { -1391, 10, -4 }, { 2787, 10, -4 }, { 12217, 10, -4 }, { 7948, 10, -4 }, { -11809, 10, -4 }, { -22704, 10, -4 }, { -2314, 10, -3 }, { 31802, 10, -4 }, { 23539, 10, -4 }, { 19586, 10, -4 }, { 24581, 10, -4 }, { 30716, 10, -4 }, { 24661, 10, -4 }, { -14844, 10, -4 }, { -4851, 10, -4 }, { 2264, 10, -4 }, { 20261, 10, -4 }, { 30264, 10, -4 }, { -13798, 10, -4 }, { -25327, 10, -4 }, { -7192, 10, -4 }, { -2947, 10, -4 }, { -19302, 10, -4 }, { -6438, 10, -4 }, { -22303, 10, -4 }, { -17774, 10, -4 }, { -29915, 10, -4 }, { 2006, 10, -3 }, { 10891, 10, -4 }, { 6846, 10, -4 }, { -12504, 10, -4 } }, z { { 14192, 10, -4 }, { 18908, 10, -4 }, { -12572, 10, -4 }, { -9, 10, -2 }, { 4461, 10, -4 }, { 12333, 10, -4 }, { -1857, 10, -4 }, { 281, 10, -4 }, { -5787, 10, -4 }, { 706, 10, -4 }, { 4691, 10, -4 }, { 5155, 10, -4 }, { -4336, 10, -4 }, { 34, 10, -3 }, { -4314, 10, -4 }, { 126, 10, -4 }, { -3402, 10, -4 }, { -16846, 10, -4 }, { -2938, 10, -4 }, { -859, 10, -3 }, { 4437, 10, -4 }, { -19186, 10, -4 }, { 1366, 10, -4 }, { 3385, 10, -4 }, { 2543, 10, -4 }, { 6824, 10, -4 }, { 98, 10, -3 }, { 11115, 10, -4 }, { -16604, 10, -4 }, { 15969, 10, -4 }, { 3676, 10, -4 }, { 7129, 10, -4 }, { 235, 10, -4 }, { -15193, 10, -4 }, { -8371, 10, -4 }, { 8299, 10, -4 }, { -8434, 10, -4 }, { 7307, 10, -4 }, { -18108, 10, -4 }, { -22824, 10, -4 }, { -21589, 10, -4 }, { -19533, 10, -4 }, { -6239, 10, -4 }, { 14995, 10, -4 }, { 178, 10, -3 }, { -23053, 10, -4 }, { -25639, 10, -4 }, { -20626, 10, -4 }, { 21692, 10, -4 }, { 1048, 10, -3 }, { -6651, 10, -4 }, { -12029, 10, -4 }, { 3444, 10, -4 }, { 831, 10, -3 }, { -9025, 10, -4 }, { -2479, 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 "00007A9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 902829, 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 { 60996, 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 { "10366900 7 17167580500913836145", "11089746 13 16630804409355242153", "11963148 33 18187081789004284395", "12035758 1 18201143404925204056", "12107698 1 18187364337363238632", "12236239 1 18059858401895459818", "12403259 226 18335133189646001532", "12403259 415 18271796926366551920", "12403814 3 18342734135651863461", "12422481 6 18340211799974514553", "12553582 1 18261096483162132961", "12592029 89 18410859832531872659", "12633257 1 17346880082674770265", "13140716 1 18264772245091530043", "13224815 77 18334009514721706501", "13288520 33 18334575737181653493", "13583140 156 17241585334487241359", "13675066 3 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18187654621254264747", "5104073 3 18339923830448083945", "5265222 85 18271813492767023692", "542803 24 18060420226725770080", "59755656 215 18260548887727721046" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51903, 10, -2 }, { 1213, 10, -2 }, { 209, 10, -2 }, { 122, 10, -2 }, { 348, 10, -2 }, { 53, 10, -2 }, { -2, 10, -1 }, { -178, 10, -2 }, { 349, 10, -2 }, { -31, 10, -2 }, { -36, 10, -2 }, { -31, 10, -2 }, { -22, 10, -2 }, { 16, 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 { 1125559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 284, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "21", "1 -0.34", "10 0.34", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "3 -0.68", "4 -0.57", "49 0.4", "5 -0.68", "52 0.4", "53 0.15", "56 0.4", "6 -0.57" } }, { 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 { 38, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 27, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }