PC-Compounds ::= { { id { id cid 73707472 }, 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 }, element { o, o, o, o, 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, 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, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 21, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 10, below 35, parity counterclockwise, 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 }, conformers { { x { { 28427, 10, -4 }, { -8363, 10, -4 }, { 34361, 10, -4 }, { 5347, 10, -3 }, { -72152, 10, -4 }, { 68772, 10, -4 }, { 12055, 10, -4 }, { 4164, 10, -4 }, { -9525, 10, -4 }, { -18385, 10, -4 }, { 2281, 10, -3 }, { 2864, 10, -4 }, { -32739, 10, -4 }, { -1058, 10, -3 }, { 3613, 10, -4 }, { 15406, 10, -4 }, { -16942, 10, -4 }, { 18449, 10, -4 }, { -38986, 10, -4 }, { -30269, 10, -4 }, { -4155, 10, -3 }, { -32517, 10, -4 }, { 34569, 10, -4 }, { -56438, 10, -4 }, { -51555, 10, -4 }, { -60879, 10, -4 }, { 46505, 10, -4 }, { 64536, 10, -4 }, { 70879, 10, -4 }, { 10125, 10, -4 }, { -7441, 10, -4 }, { -20229, 10, -4 }, { 63, 10, -3 }, { 8306, 10, -4 }, { -16514, 10, -4 }, { -5697, 10, -4 }, { 4326, 10, -4 }, { 21694, 10, -4 }, { 11673, 10, -4 }, { -1072, 10, -3 }, { -18748, 10, -4 }, { 25131, 10, -4 }, { 10959, 10, -4 }, { 24078, 10, -4 }, { -28578, 10, -4 }, { -35197, 10, -4 }, { -39947, 10, -4 }, { -38578, 10, -4 }, { -309, 10, -2 }, { -24721, 10, -4 }, { -42047, 10, -4 }, { 33144, 10, -4 }, { -61979, 10, -4 }, { -58961, 10, -4 }, { -3855, 10, -4 }, { -55567, 10, -4 }, { 53076, 10, -4 }, { 43365, 10, -4 }, { 63791, 10, -4 }, { 79665, 10, -4 }, { 74071, 10, -4 } }, y { { 452, 10, -3 }, { 25113, 10, -4 }, { -2054, 10, -3 }, { -2454, 10, -4 }, { -5951, 10, -4 }, { 14012, 10, -4 }, { 2999, 10, -4 }, { -8986, 10, -4 }, { -5309, 10, -4 }, { 3334, 10, -4 }, { -4146, 10, -4 }, { 11919, 10, -4 }, { 644, 10, -3 }, { 15737, 10, -4 }, { -19049, 10, -4 }, { -15835, 10, -4 }, { -18049, 10, -4 }, { 11464, 10, -4 }, { -6519, 10, -4 }, { -14878, 10, -4 }, { 12282, 10, -4 }, { 16494, 10, -4 }, { -937, 10, -3 }, { 12105, 10, -4 }, { -10474, 10, -4 }, { -1871, 10, -4 }, { -127, 10, -4 }, { 535, 10, -3 }, { 1788, 10, -4 }, { -13673, 10, -4 }, { 558, 10, -4 }, { -2827, 10, -4 }, { 6795, 10, -4 }, { 2106, 10, -3 }, { 20882, 10, -4 }, { -18384, 10, -4 }, { -29318, 10, -4 }, { -24669, 10, -4 }, { -13029, 10, -4 }, { -23697, 10, -4 }, { -24626, 10, -4 }, { 559, 10, -3 }, { 15574, 10, -4 }, { 199, 10, -2 }, { -9491, 10, -4 }, { -24295, 10, -4 }, { 6479, 10, -4 }, { 22584, 10, -4 }, { 26755, 10, -4 }, { 14137, 10, -4 }, { 16564, 10, -4 }, { -906, 10, -4 }, { 15453, 10, -4 }, { 18748, 10, -4 }, { 32822, 10, -4 }, { -19779, 10, -4 }, { -214, 10, -3 }, { 10337, 10, -4 }, { 353, 10, -3 }, { 8098, 10, -4 }, { -8663, 10, -4 } }, z { { -23225, 10, -4 }, { 3092, 10, -4 }, { -516, 10, -4 }, { 7544, 10, -4 }, { -3929, 10, -4 }, { 2208, 10, -4 }, { -4833, 10, -4 }, { 858, 10, -4 }, { 7096, 10, -4 }, { -2295, 10, -4 }, { -13517, 10, -4 }, { -13698, 10, -4 }, { 3729, 10, -4 }, { -7341, 10, -4 }, { -10835, 10, -4 }, { -20062, 10, -4 }, { 11499, 10, -4 }, { 6348, 10, -4 }, { 9046, 10, -4 }, { 18083, 10, -4 }, { -7711, 10, -4 }, { 15465, 10, -4 }, { -5664, 10, -4 }, { -4629, 10, -4 }, { 6428, 10, -4 }, { -121, 10, -3 }, { -4515, 10, -4 }, { 9741, 10, -4 }, { 22844, 10, -4 }, { 8826, 10, -4 }, { 1614, 10, -3 }, { -11223, 10, -4 }, { -23138, 10, -4 }, { -16413, 10, -4 }, { -14977, 10, -4 }, { -16547, 10, -4 }, { -7076, 10, -4 }, { -21652, 10, -4 }, { -29991, 10, -4 }, { 18548, 10, -4 }, { 2907, 10, -4 }, { 12722, 10, -4 }, { 13162, 10, -4 }, { 2226, 10, -4 }, { 27485, 10, -4 }, { 20794, 10, -4 }, { -16907, 10, -4 }, { -10008, 10, -4 }, { 12011, 10, -4 }, { 22779, 10, -4 }, { 20898, 10, -4 }, { -29776, 10, -4 }, { -13468, 10, -4 }, { 3695, 10, -4 }, { -752, 10, -4 }, { 10303, 10, -4 }, { -13054, 10, -4 }, { -475, 10, -3 }, { 30978, 10, -4 }, { 2446, 10, -3 }, { 22688, 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 "0464AFD000000001" }, { 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 { 890569, 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 { 56025, 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 18411411848389913712", "10074138 170 18127673028456150858", "10906281 52 18265920019419993413", "10930396 42 18191280832647687080", "11089746 13 16081089294540318303", "11796584 16 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