PC-Compounds ::= { { id { id cid 44490480 }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { f, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38 }, aid2 { 39, 17, 24, 25, 27, 74, 33, 13, 18, 21, 20, 23, 25, 31, 33, 75, 33, 34, 76, 11, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 16, 47, 48, 16, 49, 50, 51, 52, 18, 19, 53, 54, 55, 20, 22, 56, 57, 58, 59, 60, 61, 62, 63, 64, 27, 28, 65, 26, 29, 26, 30, 66, 67, 68, 69, 70, 32, 71, 31, 72, 32, 73, 35, 36, 37, 77, 38, 78, 39, 79, 39, 80 }, order { 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, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 19, bottom 18, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 22, bottom 20, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 7, top 27, bottom 28, below 65, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { -2338, 10, -4 }, { -2358, 10, -4 }, { 21246, 10, -4 }, { 1259, 10, -4 }, { -4452, 10, -4 }, { -16901, 10, -4 }, { 679, 10, -4 }, { 3986, 10, -4 }, { 4102, 10, -4 }, { 583, 10, -4 }, { 3238, 10, -4 }, { 10066, 10, -4 }, { -13985, 10, -4 }, { 17875, 10, -4 }, { 24691, 10, -4 }, { 27273, 10, -4 }, { -15974, 10, -4 }, { -18471, 10, -4 }, { -17789, 10, -4 }, { -13831, 10, -4 }, { -28923, 10, -4 }, { -32245, 10, -4 }, { 5835, 10, -4 }, { -1219, 10, -4 }, { 9471, 10, -4 }, { 4527, 10, -4 }, { 11388, 10, -4 }, { 16474, 10, -4 }, { -5099, 10, -4 }, { 6344, 10, -4 }, { 2262, 10, -4 }, { -3435, 10, -4 }, { 667, 10, -4 }, { 246, 10, -3 }, { 6495, 10, -4 }, { -3194, 10, -4 }, { 4879, 10, -4 }, { -4811, 10, -4 }, { -775, 10, -4 }, { 2837, 10, -4 }, { 561, 10, -4 }, { -3108, 10, -4 }, { 7816, 10, -4 }, { 8735, 10, -4 }, { -15685, 10, -4 }, { -20793, 10, -4 }, { 1953, 10, -3 }, { 20201, 10, -4 }, { 27411, 10, -4 }, { 31122, 10, -4 }, { 25939, 10, -4 }, { 37673, 10, -4 }, { -23066, 10, -4 }, { -28393, 10, -4 }, { -1129, 10, -3 }, { -11315, 10, -4 }, { -18668, 10, -4 }, { -17452, 10, -4 }, { -37701, 10, -4 }, { -27399, 10, -4 }, { -31298, 10, -4 }, { -33581, 10, -4 }, { -39296, 10, -4 }, { -35011, 10, -4 }, { -2446, 10, -4 }, { 14273, 10, -4 }, { 2017, 10, -3 }, { 25641, 10, -4 }, { 1931, 10, -3 }, { 12732, 10, -4 }, { -9234, 10, -4 }, { 10898, 10, -4 }, { -6712, 10, -4 }, { 5047, 10, -4 }, { 8213, 10, -4 }, { 8291, 10, -4 }, { 10913, 10, -4 }, { -6566, 10, -4 }, { 8017, 10, -4 }, { -9214, 10, -4 } }, y { { -17803, 10, -4 }, { 131, 10, -3 }, { 2868, 10, -3 }, { 58394, 10, -4 }, { -12114, 10, -4 }, { -21264, 10, -4 }, { 30722, 10, -4 }, { 7909, 10, -4 }, { 4485, 10, -4 }, { -30714, 10, -4 }, { -40694, 10, -4 }, { -33216, 10, -4 }, { -31451, 10, -4 }, { -40525, 10, -4 }, { -33057, 10, -4 }, { -42928, 10, -4 }, { 2947, 10, -4 }, { -8183, 10, -4 }, { 17098, 10, -4 }, { 28216, 10, -4 }, { -24938, 10, -4 }, { 19391, 10, -4 }, { 40166, 10, -4 }, { 3086, 10, -4 }, { 25364, 10, -4 }, { 14812, 10, -4 }, { 52602, 10, -4 }, { 3344, 10, -3 }, { -7092, 10, -4 }, { 16411, 10, -4 }, { 6321, 10, -4 }, { -5406, 10, -4 }, { -1088, 10, -4 }, { -1205, 10, -4 }, { 5868, 10, -4 }, { -13885, 10, -4 }, { 26, 10, -3 }, { -19494, 10, -4 }, { -12422, 10, -4 }, { -20775, 10, -4 }, { -50835, 10, -4 }, { -38331, 10, -4 }, { -42914, 10, -4 }, { -25612, 10, -4 }, { -41471, 10, -4 }, { -30511, 10, -4 }, { -48189, 10, -4 }, { -30848, 10, -4 }, { -22943, 10, -4 }, { -35492, 10, -4 }, { -53167, 10, -4 }, { -42068, 10, -4 }, { 1996, 10, -4 }, { -7346, 10, -4 }, { -6674, 10, -4 }, { 17988, 10, -4 }, { 37718, 10, -4 }, { 25774, 10, -4 }, { -25932, 10, -4 }, { -34502, 10, -4 }, { -17681, 10, -4 }, { 29622, 10, -4 }, { 17827, 10, -4 }, { 12734, 10, -4 }, { 43177, 10, -4 }, { 60019, 10, -4 }, { 50718, 10, -4 }, { 3112, 10, -3 }, { 40004, 10, -4 }, { 24087, 10, -4 }, { -16398, 10, -4 }, { 25489, 10, -4 }, { -13693, 10, -4 }, { 6641, 10, -3 }, { 16696, 10, -4 }, { 13749, 10, -4 }, { 15758, 10, -4 }, { -19986, 10, -4 }, { 5763, 10, -4 }, { -29366, 10, -4 } }, z { { 103779, 10, -4 }, { -24169, 10, -4 }, { -13334, 10, -4 }, { -18995, 10, -4 }, { 39348, 10, -4 }, { -32573, 10, -4 }, { -24203, 10, -4 }, { 30585, 10, -4 }, { 53426, 10, -4 }, { -4723, 10, -3 }, { -58582, 10, -4 }, { -35425, 10, -4 }, { -42695, 10, -4 }, { -62929, 10, -4 }, { -39812, 10, -4 }, { -51155, 10, -4 }, { -28546, 10, -4 }, { -38724, 10, -4 }, { -34613, 10, -4 }, { -24617, 10, -4 }, { -2504, 10, -3 }, { -39179, 10, -4 }, { -34051, 10, -4 }, { -10641, 10, -4 }, { -14718, 10, -4 }, { -5673, 10, -4 }, { -27143, 10, -4 }, { -42632, 10, -4 }, { -19, 10, -2 }, { 8095, 10, -4 }, { 16829, 10, -4 }, { 11844, 10, -4 }, { 41004, 10, -4 }, { 66277, 10, -4 }, { 77603, 10, -4 }, { 6762, 10, -3 }, { 9027, 10, -3 }, { 80288, 10, -4 }, { 91613, 10, -4 }, { -51275, 10, -4 }, { -55346, 10, -4 }, { -67206, 10, -4 }, { -30803, 10, -4 }, { -27652, 10, -4 }, { -3852, 10, -3 }, { -51263, 10, -4 }, { -70585, 10, -4 }, { -67543, 10, -4 }, { -43077, 10, -4 }, { -3128, 10, -3 }, { -47453, 10, -4 }, { -54498, 10, -4 }, { -20208, 10, -4 }, { -433, 10, -2 }, { -46856, 10, -4 }, { -43433, 10, -4 }, { -27202, 10, -4 }, { -14567, 10, -4 }, { -31535, 10, -4 }, { -19905, 10, -4 }, { -1721, 10, -3 }, { -42866, 10, -4 }, { -30947, 10, -4 }, { -474, 10, -2 }, { -40587, 10, -4 }, { -34678, 10, -4 }, { -20928, 10, -4 }, { -37136, 10, -4 }, { -50935, 10, -4 }, { -46936, 10, -4 }, { -5624, 10, -4 }, { 11991, 10, -4 }, { 17956, 10, -4 }, { -15001, 10, -4 }, { 33475, 10, -4 }, { 53271, 10, -4 }, { 76696, 10, -4 }, { 59364, 10, -4 }, { 99091, 10, -4 }, { 81354, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6DEF000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1183939, 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 { 55871, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", 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