PC-Compounds ::= { { id { id cid 73265251 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 9, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 28, bottom 22, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 28, bottom 23, below 67, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 19, rbottom 51, parity any, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, parity any, type planar } }, 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 }, conformers { { x { { 60801, 10, -4 }, { 7074, 10, -3 }, { -14411, 10, -4 }, { -24682, 10, -4 }, { -109, 10, -3 }, { -18615, 10, -4 }, { -3468, 10, -4 }, { -15369, 10, -4 }, { -38984, 10, -4 }, { 11023, 10, -4 }, { -16014, 10, -4 }, { -2946, 10, -4 }, { 9786, 10, -4 }, { -45159, 10, -4 }, { -47722, 10, -4 }, { 22181, 10, -4 }, { -60479, 10, -4 }, { -66648, 10, -4 }, { 33748, 10, -4 }, { -8203, 10, -3 }, { 44912, 10, -4 }, { 46375, 10, -4 }, { 56613, 10, -4 }, { -87255, 10, -4 }, { -87909, 10, -4 }, { 59439, 10, -4 }, { 69896, 10, -4 }, { 71462, 10, -4 }, { 55804, 10, -4 }, { -24806, 10, -4 }, { 167, 10, -4 }, { -21065, 10, -4 }, { -22209, 10, -4 }, { 239, 10, -4 }, { 1711, 10, -4 }, { -16723, 10, -4 }, { -24146, 10, -4 }, { -39279, 10, -4 }, { -18121, 10, -4 }, { -6743, 10, -4 }, { -23733, 10, -4 }, { -2153, 10, -4 }, { -4043, 10, -4 }, { 9427, 10, -4 }, { 17962, 10, -4 }, { -41791, 10, -4 }, { -41974, 10, -4 }, { -48942, 10, -4 }, { -57589, 10, -4 }, { -43433, 10, -4 }, { 21995, 10, -4 }, { -64266, 10, -4 }, { -64057, 10, -4 }, { -63097, 10, -4 }, { -62704, 10, -4 }, { 33829, 10, -4 }, { -85451, 10, -4 }, { 38395, 10, -4 }, { 46194, 10, -4 }, { -843, 10, -2 }, { -98184, 10, -4 }, { -83283, 10, -4 }, { -8387, 10, -3 }, { -988, 10, -2 }, { -85907, 10, -4 }, { 59043, 10, -4 }, { 78227, 10, -4 }, { 80566, 10, -4 }, { 72679, 10, -4 }, { 64688, 10, -4 }, { 46327, 10, -4 }, { 69138, 10, -4 }, { 79346, 10, -4 } }, y { { -1367, 10, -4 }, { 7023, 10, -4 }, { 4419, 10, -4 }, { 13867, 10, -4 }, { 10681, 10, -4 }, { 27871, 10, -4 }, { 25861, 10, -4 }, { 4549, 10, -4 }, { 13076, 10, -4 }, { 6038, 10, -4 }, { -9976, 10, -4 }, { -125, 10, -3 }, { 591, 10, -3 }, { -979, 10, -4 }, { 23371, 10, -4 }, { 1859, 10, -4 }, { -899, 10, -4 }, { -14767, 10, -4 }, { -3026, 10, -4 }, { -15498, 10, -4 }, { -7207, 10, -4 }, { -6703, 10, -4 }, { -12154, 10, -4 }, { -29759, 10, -4 }, { -6461, 10, -4 }, { 3, 10, -4 }, { -6395, 10, -4 }, { -6478, 10, -4 }, { -21608, 10, -4 }, { 1169, 10, -3 }, { 8116, 10, -4 }, { 34297, 10, -4 }, { 32895, 10, -4 }, { 30311, 10, -4 }, { 30943, 10, -4 }, { 148, 10, -2 }, { -1061, 10, -4 }, { 15708, 10, -4 }, { -10213, 10, -4 }, { -15651, 10, -4 }, { -15668, 10, -4 }, { -11972, 10, -4 }, { -316, 10, -4 }, { 16303, 10, -4 }, { 1323, 10, -4 }, { -5503, 10, -4 }, { -7395, 10, -4 }, { 2089, 10, -3 }, { 24397, 10, -4 }, { 33428, 10, -4 }, { 2073, 10, -4 }, { 328, 10, -3 }, { 5379, 10, -4 }, { -18693, 10, -4 }, { -21553, 10, -4 }, { -341, 10, -3 }, { -11823, 10, -4 }, { -1676, 10, -4 }, { -17014, 10, -4 }, { -339, 10, -2 }, { -30029, 10, -4 }, { -36307, 10, -4 }, { -8929, 10, -4 }, { -7573, 10, -4 }, { 4104, 10, -4 }, { 10723, 10, -4 }, { -11945, 10, -4 }, { -1103, 10, -4 }, { -16775, 10, -4 }, { -25245, 10, -4 }, { -26003, 10, -4 }, { 2931, 10, -4 }, { 10598, 10, -4 } }, z { { 32903, 10, -4 }, { -8224, 10, -4 }, { -2956, 10, -4 }, { 3813, 10, -4 }, { 1935, 10, -4 }, { 2234, 10, -4 }, { 1247, 10, -4 }, { -18446, 10, -4 }, { -1367, 10, -4 }, { -5802, 10, -4 }, { 2252, 10, -4 }, { -25255, 10, -4 }, { -20814, 10, -4 }, { 242, 10, -4 }, { 5897, 10, -4 }, { 373, 10, -4 }, { 404, 10, -4 }, { 2661, 10, -4 }, { -6692, 10, -4 }, { 2252, 10, -4 }, { -52, 10, -3 }, { 14483, 10, -4 }, { -7743, 10, -4 }, { 4004, 10, -4 }, { 1313, 10, -3 }, { 18794, 10, -4 }, { -3399, 10, -4 }, { 11841, 10, -4 }, { -17246, 10, -4 }, { 14606, 10, -4 }, { 12565, 10, -4 }, { 10761, 10, -4 }, { -6825, 10, -4 }, { -8054, 10, -4 }, { 9462, 10, -4 }, { -22115, 10, -4 }, { -2185, 10, -3 }, { -12016, 10, -4 }, { 12999, 10, -4 }, { 808, 10, -4 }, { -2946, 10, -4 }, { -23089, 10, -4 }, { -36126, 10, -4 }, { -24327, 10, -4 }, { -2634, 10, -3 }, { 9641, 10, -4 }, { -8021, 10, -4 }, { 16499, 10, -4 }, { 1263, 10, -4 }, { 5396, 10, -4 }, { 11183, 10, -4 }, { -8998, 10, -4 }, { 86, 10, -2 }, { 12282, 10, -4 }, { -5017, 10, -4 }, { -17498, 10, -4 }, { -7504, 10, -4 }, { 19949, 10, -4 }, { 18307, 10, -4 }, { 13703, 10, -4 }, { 3372, 10, -4 }, { -3822, 10, -4 }, { 23007, 10, -4 }, { 13593, 10, -4 }, { 11109, 10, -4 }, { 16508, 10, -4 }, { -7873, 10, -4 }, { 14775, 10, -4 }, { 15456, 10, -4 }, { -22307, 10, -4 }, { -20195, 10, -4 }, { 35468, 10, -4 }, { -5446, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "045DF06300000001" }, { 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 { 812699, 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 { 50915, 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 { "10 15 16487258768539937763", "106641 1 17846216678421694666", "11135609 99 18263085569112946143", "11456790 92 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