PC-Compounds ::= { { id { id cid 52893435 }, 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, 57, 58, 59 }, element { s, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 18, 19, 20, 4, 18, 19, 19, 20, 50, 24, 25, 33, 34, 12, 13, 14, 18, 12, 15, 16, 35, 13, 15, 17, 36, 14, 16, 17, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 21, 22, 23, 24, 26, 25, 51, 27, 28, 29, 52, 30, 53, 31, 32, 30, 54, 55, 33, 56, 34, 57, 58, 59 }, order { single, single, double, single, double, double, single, single, single, single, double, 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, double, single, double, single, single, double, single, single, single, single, single, double, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 21858, 10, -4 }, { -11249, 10, -4 }, { 31655, 10, -4 }, { 17965, 10, -4 }, { -1755, 10, -4 }, { -51558, 10, -4 }, { -58205, 10, -4 }, { 48857, 10, -4 }, { 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10, -4 }, { 20149, 10, -4 }, { 11528, 10, -4 }, { 13461, 10, -4 }, { 598, 10, -3 }, { 2925, 10, -4 }, { -45958, 10, -4 }, { -831, 10, -4 }, { -2051, 10, -3 }, { -989, 10, -4 }, { 1584, 10, -4 }, { -16246, 10, -4 }, { 3333, 10, -4 }, { 583, 10, -3 }, { -16256, 10, -4 }, { -13662, 10, -4 }, { 5759, 10, -4 }, { 331, 10, -3 }, { 6598, 10, -4 }, { 12542, 10, -4 }, { 9624, 10, -4 }, { 1958, 10, -3 }, { -3585, 10, -4 }, { 15735, 10, -4 }, { -638, 10, -3 }, { 33046, 10, -4 }, { 25631, 10, -4 }, { -19861, 10, -4 }, { 42734, 10, -4 }, { 39018, 10, -4 }, { -29881, 10, -4 }, { -22873, 10, -4 }, { -4265, 10, -3 }, { -35957, 10, -4 }, { -31389, 10, -4 }, { 197, 10, -3 }, { 6439, 10, -4 }, { -19463, 10, -4 }, { -21617, 10, -4 }, { -1184, 10, -4 }, { 14209, 10, -4 }, { 16773, 10, -4 }, { 3154, 10, -4 }, { -21196, 10, -4 }, { -19486, 10, -4 }, { -16726, 10, -4 }, { -16821, 10, -4 }, { 16664, 10, -4 }, { 2938, 10, -4 }, { -53, 10, -4 }, { -11399, 10, -4 }, { 36315, 10, -4 }, { 22977, 10, -4 }, { 53124, 10, -4 }, { 46511, 10, -4 }, { -27955, 10, -4 }, { -15354, 10, -4 }, { -50818, 10, -4 }, { -38828, 10, -4 } }, z { { 5415, 10, -4 }, { -18534, 10, -4 }, { -13488, 10, -4 }, { -14064, 10, -4 }, { -2253, 10, -4 }, { 4948, 10, -4 }, { -284, 10, -4 }, { -495, 10, -4 }, { 1584, 10, -4 }, { 17385, 10, -4 }, { -6751, 10, -4 }, { -1838, 10, -4 }, { 14007, 10, -4 }, { -10096, 10, -4 }, { 15995, 10, -4 }, { -8066, 10, -4 }, { 7653, 10, -4 }, { -3778, 10, -4 }, { -4763, 10, -4 }, { -8981, 10, -4 }, { -4038, 10, -4 }, { 928, 10, -4 }, { -4491, 10, -4 }, { 5376, 10, -4 }, { 84, 10, -4 }, { 152, 10, -3 }, { 10308, 10, -4 }, { -39, 10, -4 }, { 65, 10, -2 }, { 10898, 10, -4 }, { 7121, 10, -4 }, { -7321, 10, -4 }, { 6677, 10, -4 }, { -7118, 10, -4 }, { 656, 10, -4 }, { 27658, 10, -4 }, { -13673, 10, -4 }, { -12045, 10, -4 }, { 4829, 10, -4 }, { 21364, 10, -4 }, { 15204, 10, -4 }, { -9496, 10, -4 }, { -20514, 10, -4 }, { 23004, 10, -4 }, { 18642, 10, -4 }, { -1838, 10, -3 }, { -5873, 10, -4 }, { 8645, 10, -4 }, { 10121, 10, -4 }, { 5548, 10, -4 }, { -8407, 10, -4 }, { -1693, 10, -4 }, { 13817, 10, -4 }, { 6974, 10, -4 }, { 14806, 10, -4 }, { 12975, 10, -4 }, { -13067, 10, -4 }, { 12098, 10, -4 }, { -1264, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032716FB00000001" }, { 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 { 1046258, 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 { 78481, 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 { "10100884 174 18190454055390683546", "10290309 65 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atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }