PC-Compounds ::= { { id { id cid 70481474 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 20, 48, 21, 22, 9, 10, 11, 17, 21, 25, 14, 22, 40, 8, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 12, 13, 15, 36, 16, 37, 15, 16, 38, 39, 18, 23, 20, 24, 20, 21, 22, 26, 41, 27, 42, 43, 44, 45, 27, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 18803, 10, -4 }, { 23054, 10, -4 }, { 2681, 10, -4 }, { -58242, 10, -4 }, { 41917, 10, -4 }, { -2424, 10, -4 }, { -80506, 10, -4 }, { -80473, 10, -4 }, { -66608, 10, -4 }, { -66279, 10, -4 }, { -44465, 10, -4 }, { -37324, 10, -4 }, { -37662, 10, -4 }, { -1658, 10, -3 }, { -23382, 10, -4 }, { -23721, 10, -4 }, { 47819, 10, -4 }, { 39838, 10, -4 }, { 20085, 10, -4 }, { 25556, 10, -4 }, { 28434, 10, -4 }, { 5798, 10, -4 }, { 61446, 10, -4 }, { 45681, 10, -4 }, { 50288, 10, -4 }, { 67074, 10, -4 }, { 59192, 10, -4 }, { -885, 10, -2 }, { -81689, 10, -4 }, { -88081, 10, -4 }, { -82234, 10, -4 }, { -63517, 10, -4 }, { -66608, 10, -4 }, { -63384, 10, -4 }, { -65641, 10, -4 }, { -42208, 10, -4 }, { -42831, 10, -4 }, { -17932, 10, -4 }, { -19149, 10, -4 }, { 1956, 10, -4 }, { 68024, 10, -4 }, { 4, 10, 0 }, { 58373, 10, -4 }, { 5432, 10, -3 }, { 44563, 10, -4 }, { 77609, 10, -4 }, { 6353, 10, -3 }, { 20929, 10, -4 } }, y { { -17896, 10, -4 }, { 27587, 10, -4 }, { 16263, 10, -4 }, { -1994, 10, -4 }, { 14125, 10, -4 }, { -443, 10, -4 }, { 306, 10, -4 }, { -5526, 10, -4 }, { 6517, 10, -4 }, { -1096, 10, -3 }, { -162, 10, -3 }, { -10148, 10, -4 }, { 7301, 10, -4 }, { -839, 10, -4 }, { -9759, 10, -4 }, { 7692, 10, -4 }, { 1303, 10, -4 }, { -9164, 10, -4 }, { 5317, 10, -4 }, { -6804, 10, -4 }, { 16637, 10, -4 }, { 7755, 10, -4 }, { -1111, 10, -4 }, { -21796, 10, -4 }, { 24972, 10, -4 }, { -13683, 10, -4 }, { -24032, 10, -4 }, { 76, 10, -2 }, { -7728, 10, -4 }, { -13251, 10, -4 }, { 2427, 10, -4 }, { 6511, 10, -4 }, { 16789, 10, -4 }, { -10792, 10, -4 }, { -21213, 10, -4 }, { -17297, 10, -4 }, { 14169, 10, -4 }, { -16471, 10, -4 }, { 14866, 10, -4 }, { -6956, 10, -4 }, { 6667, 10, -4 }, { -30191, 10, -4 }, { 26993, 10, -4 }, { 2218, 10, -3 }, { 34206, 10, -4 }, { -15351, 10, -4 }, { -33827, 10, -4 }, { -25427, 10, -4 } }, z { { -976, 10, -3 }, { 3998, 10, -4 }, { -1413, 10, -3 }, { 1167, 10, -4 }, { 4739, 10, -4 }, { 1664, 10, -4 }, { -605, 10, -3 }, { 7972, 10, -4 }, { -7259, 10, -4 }, { 9439, 10, -4 }, { 1286, 10, -4 }, { 9702, 10, -4 }, { -7004, 10, -4 }, { 1535, 10, -4 }, { 9826, 10, -4 }, { -6881, 10, -4 }, { 2522, 10, -4 }, { -2351, 10, -4 }, { -3034, 10, -4 }, { -5097, 10, -4 }, { 2196, 10, -4 }, { -5881, 10, -4 }, { 5101, 10, -4 }, { -4522, 10, -4 }, { 9842, 10, -4 }, { 2895, 10, -4 }, { -1916, 10, -4 }, { -7621, 10, -4 }, { -13423, 10, -4 }, { 94, 10, -2 }, { 15318, 10, -4 }, { -17765, 10, -4 }, { -344, 10, -3 }, { 2, 10, 0 }, { 5624, 10, -4 }, { 16255, 10, -4 }, { -1364, 10, -3 }, { 16415, 10, -4 }, { -13552, 10, -4 }, { 8149, 10, -4 }, { 8873, 10, -4 }, { -8442, 10, -4 }, { 2747, 10, -4 }, { 19627, 10, -4 }, { 111, 10, -2 }, { 4937, 10, -4 }, { -3688, 10, -4 }, { -3995, 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 "0433764200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 999978, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45697, 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 { "10162869 55 17917135183061681263", "10165383 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rings", "6 5 17 18 19 20 21 rings" } } }, count { heavy-atom 27, 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 7 } } }