PC-Compounds ::= { { id { id cid 60192587 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 15, 51, 17, 19, 26, 34, 10, 12, 16, 13, 14, 19, 17, 23, 50, 28, 32, 33, 10, 11, 13, 35, 14, 36, 12, 15, 37, 17, 38, 39, 40, 18, 41, 42, 20, 43, 44, 22, 45, 21, 46, 47, 48, 22, 24, 49, 25, 52, 53, 26, 27, 28, 54, 55, 29, 30, 56, 57, 58, 31, 59, 31, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 14, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 12, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 11, bottom 17, below 38, parity clockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -32442, 10, -4 }, { -27993, 10, -4 }, { 33599, 10, -4 }, { 53473, 10, -4 }, { -17598, 10, -4 }, { 14598, 10, -4 }, { -47412, 10, -4 }, { -52291, 10, -4 }, { -6215, 10, -4 }, { -5598, 10, -4 }, { -16187, 10, -4 }, { -26157, 10, -4 }, { 8016, 10, -4 }, { 7215, 10, -4 }, { -22565, 10, -4 }, { -24552, 10, -4 }, { -33714, 10, -4 }, { 11582, 10, -4 }, { 26882, 10, -4 }, { -1557, 10, -3 }, { 31788, 10, -4 }, { 24195, 10, -4 }, { -56941, 10, -4 }, { 44501, 10, -4 }, { -66529, 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-18734, 10, -4 }, { -5643, 10, -4 }, { -15484, 10, -4 }, { -42126, 10, -4 }, { -42154, 10, -4 }, { -28839, 10, -4 }, { -44199, 10, -4 }, { -44451, 10, -4 }, { -32632, 10, -4 }, { -18974, 10, -4 }, { -11757, 10, -4 }, { -28411, 10, -4 } }, z { { -16405, 10, -4 }, { -13769, 10, -4 }, { -6927, 10, -4 }, { 14254, 10, -4 }, { 12268, 10, -4 }, { 4659, 10, -4 }, { -4138, 10, -4 }, { -7044, 10, -4 }, { 9538, 10, -4 }, { 16578, 10, -4 }, { -1839, 10, -4 }, { 4746, 10, -4 }, { 5079, 10, -4 }, { 11238, 10, -4 }, { -6771, 10, -4 }, { 23441, 10, -4 }, { -5372, 10, -4 }, { 11979, 10, -4 }, { -1341, 10, -4 }, { 306, 10, -2 }, { -523, 10, -4 }, { 5885, 10, -4 }, { -12862, 10, -4 }, { -6775, 10, -4 }, { -5287, 10, -4 }, { 811, 10, -4 }, { -2051, 10, -3 }, { 2065, 10, -4 }, { -5337, 10, -4 }, { -26658, 10, -4 }, { -19073, 10, -4 }, { 141, 10, -4 }, { -13774, 10, -4 }, { 21123, 10, -4 }, { 16315, 10, -4 }, { 27387, 10, -4 }, { -10383, 10, -4 }, { 11488, 10, -4 }, { -4645, 10, -4 }, { 1249, 10, -3 }, { -11421, 10, -4 }, { 1406, 10, -4 }, { 30625, 10, -4 }, { 19831, 10, -4 }, { 16855, 10, -4 }, { 2398, 10, -3 }, { 35088, 10, -4 }, { 38862, 10, -4 }, { 6617, 10, -4 }, { 2936, 10, -4 }, { -19406, 10, -4 }, { -20798, 10, -4 }, { -17657, 10, -4 }, { 2148, 10, -4 }, { -12253, 10, -4 }, { -26612, 10, -4 }, { 7793, 10, -4 }, { 9531, 10, -4 }, { -129, 10, -4 }, { -37355, 10, -4 }, { -23873, 10, -4 }, { 8102, 10, -4 }, { -6741, 10, -4 }, { 459, 10, -3 }, { -20757, 10, -4 }, { -6708, 10, -4 }, { -19786, 10, -4 }, { 31682, 10, -4 }, { 20658, 10, -4 }, { 17677, 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 "0396774B00000004" }, { 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 { 981605, 10, -4 } }, { urn { label "Feature", name "Self Overlap", 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