PC-Compounds ::= { { id { id cid 493038 }, 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 }, element { o, o, n, n, n, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 20, 22, 7, 9, 34, 8, 9, 12, 20, 42, 17, 22, 43, 8, 11, 13, 10, 15, 16, 12, 35, 14, 14, 36, 37, 18, 38, 19, 39, 18, 19, 40, 41, 21, 24, 25, 23, 26, 27, 28, 44, 29, 45, 31, 46, 32, 47, 30, 48, 30, 49, 50, 33, 51, 33, 52, 53 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -53745, 10, -4 }, { 58835, 10, -4 }, { -7896, 10, -4 }, { -4651, 10, -4 }, { -57011, 10, -4 }, { 56658, 10, -4 }, { -20434, 10, -4 }, { -18142, 10, -4 }, { 119, 10, -3 }, { 15411, 10, -4 }, { -33196, 10, -4 }, { -44001, 10, -4 }, { -29114, 10, -4 }, { -42019, 10, -4 }, { 23963, 10, -4 }, { 20603, 10, -4 }, { 42907, 10, -4 }, { 37711, 10, -4 }, { 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}, { 16809, 10, -4 }, { -5106, 10, -4 }, { -8155, 10, -4 }, { -10439, 10, -4 }, { -905, 10, -3 }, { -8615, 10, -4 }, { -21317, 10, -4 }, { -1602, 10, -4 }, { -1612, 10, -3 }, { -716, 10, -4 }, { -23459, 10, -4 }, { -3744, 10, -4 }, { -14674, 10, -4 }, { -1571, 10, -3 }, { -306, 10, -4 }, { -7803, 10, -4 }, { -8277, 10, -4 }, { -9258, 10, -4 }, { 40053, 10, -4 }, { 3068, 10, -3 }, { 28617, 10, -4 }, { -10583, 10, -4 }, { 24536, 10, -4 }, { -14707, 10, -4 }, { 12333, 10, -4 }, { 10321, 10, -4 }, { -28219, 10, -4 }, { 6779, 10, -4 }, { -2228, 10, -3 }, { 4946, 10, -4 }, { -31963, 10, -4 }, { 3039, 10, -4 }, { -16353, 10, -4 }, { -21539, 10, -4 }, { 5774, 10, -4 }, { -7498, 10, -4 } }, z { { 2453, 10, -4 }, { -7499, 10, -4 }, { 652, 10, -4 }, { -1938, 10, -4 }, { -376, 10, -4 }, { 1413, 10, -4 }, { -158, 10, -4 }, { -1772, 10, -4 }, { -462, 10, -4 }, { 2, 10, -3 }, { 367, 10, -4 }, { -819, 10, -4 }, { -2949, 10, -4 }, { -245, 10, -3 }, { 5051, 10, -4 }, { -4549, 10, -4 }, { 943, 10, -4 }, { 5511, 10, -4 }, { -4089, 10, -4 }, { 1179, 10, -4 }, { 975, 10, -4 }, { -2686, 10, -4 }, { -641, 10, -4 }, { 7719, 10, -4 }, { -5947, 10, -4 }, { -8914, 10, -4 }, { 9455, 10, -4 }, { 7529, 10, -4 }, { -6134, 10, -4 }, { 604, 10, -4 }, { -6998, 10, -4 }, { 11369, 10, -4 }, { 3142, 10, -4 }, { 1989, 10, -4 }, { 1642, 10, -4 }, { -422, 10, -3 }, { -3366, 10, -4 }, { 8692, 10, -4 }, { -8652, 10, -4 }, { 9467, 10, -4 }, { -7837, 10, -4 }, { -869, 10, -4 }, { 4826, 10, -4 }, { 1321, 10, -3 }, { -11668, 10, -4 }, { -16893, 10, -4 }, { 16347, 10, -4 }, { 12784, 10, -4 }, { -11605, 10, -4 }, { 441, 10, -4 }, { -13409, 10, -4 }, { 19325, 10, -4 }, { 4645, 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 "000785EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1045137, 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 { 5593, 10, -2 } }, { 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 11527952253381152013", "10162869 55 17458067063090615246", "10411042 1 18409450310851058125", "11061554 47 7997972345586890462", "11135609 99 18410857702143490199", "11211813 128 18273216378887974254", "11409948 41 15358243902585604200", "11409948 8 18272642481785355480", "11410812 94 16588297247181626989", "11456790 92 16774081786697738067", "11607047 141 11311790432668077652", "11607047 74 18117846714761753116", "11828042 206 17676201390664738421", "11828042 58 17894351061432780205", "12013929 94 18412547596719867794", "12539745 222 18060423487160369185", "12741549 16 17203328910121535953", "13530399 1 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5, 10, -2 }, { -3323, 10, -2 }, { 213, 10, -2 }, { -313, 10, -2 }, { -1, 10, -2 }, { 67, 10, -2 }, { -15, 10, -2 }, { 232, 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 { 145205, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 342, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 4, 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 { "53", "1 -0.57", "10 0.05", "11 -0.15", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 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7 8 9 rings", "6 10 15 16 17 18 19 rings", "6 21 24 25 28 29 30 rings", "6 23 26 27 31 32 33 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 14 } } }