PC-Compounds ::= { { id { id cid 53383339 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 9, 15, 25, 33, 7, 11, 15, 8, 9, 38, 16, 19, 9, 10, 37, 12, 13, 14, 17, 18, 16, 20, 39, 40, 41, 42, 43, 44, 45, 46, 47, 19, 24, 22, 48, 23, 49, 25, 26, 50, 22, 23, 28, 51, 52, 27, 53, 29, 27, 54, 55, 30, 31, 32, 56, 34, 57, 35, 58, 33, 59, 60, 36, 61, 36, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, below 37, parity any, 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 }, conformers { { x { { 15203, 10, -4 }, { 903, 10, -4 }, { 2888, 10, -4 }, { 16302, 10, -4 }, { 1149, 10, -3 }, { 31913, 10, -4 }, { 8262, 10, -4 }, { 14285, 10, -4 }, { 12188, 10, -4 }, { -6539, 10, -4 }, { 29184, 10, -4 }, { 12559, 10, -4 }, { 4534, 10, -4 }, { 28681, 10, -4 }, { 11412, 10, -4 }, { 36737, 10, -4 }, { -11941, 10, -4 }, { -14803, 10, -4 }, { 20138, 10, -4 }, { 34598, 10, -4 }, { -33871, 10, -4 }, { -25607, 10, -4 }, { -28468, 10, -4 }, { 49551, 10, -4 }, { 15219, 10, -4 }, { 47362, 10, -4 }, { 54853, 10, -4 }, { -48044, 10, -4 }, { 20951, 10, -4 }, { -52917, 10, -4 }, { -56836, 10, -4 }, { 11541, 10, -4 }, { 726, 10, -4 }, { -66582, 10, -4 }, { -70499, 10, -4 }, { -75373, 10, -4 }, { 9969, 10, -4 }, { 8696, 10, -4 }, { 14602, 10, -4 }, { 19354, 10, -4 }, { 2352, 10, -4 }, { 5905, 10, -4 }, { -5868, 10, -4 }, { 5822, 10, -4 }, { 31449, 10, -4 }, { 35772, 10, -4 }, { 30253, 10, -4 }, { -5645, 10, -4 }, { -11193, 10, -4 }, { 29389, 10, -4 }, { -29657, 10, -4 }, { -34772, 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1784, 10, -4 }, { -12136, 10, -4 }, { 16113, 10, -4 }, { 18691, 10, -4 }, { 1736, 10, -4 }, { -12186, 10, -4 }, { -5249, 10, -4 }, { -14368, 10, -4 }, { -5658, 10, -4 }, { 13389, 10, -4 }, { -2089, 10, -4 }, { 2652, 10, -4 }, { 32011, 10, -4 }, { 21588, 10, -4 }, { 3084, 10, -3 }, { 24715, 10, -4 }, { 9928, 10, -4 }, { 24181, 10, -4 }, { -22682, 10, -4 }, { 12846, 10, -4 }, { -17896, 10, -4 }, { -22747, 10, -4 }, { 12562, 10, -4 }, { -14596, 10, -4 }, { -2769, 10, -3 }, { -26093, 10, -4 }, { 5643, 10, -4 }, { 7279, 10, -4 }, { -17595, 10, -4 }, { 18824, 10, -4 }, { 23589, 10, -4 }, { 7136, 10, -4 }, { -17624, 10, -4 }, { -5287, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90AB00000001" }, { 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 { 1170909, 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 { 55872, 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 { "10165383 225 18113341928899345806", "10305334 12 17617620652592852216", "10675989 125 18410020931478335572", "11115154 58 17417269691661686049", "11297750 10 17472166315141836130", "11331351 85 17763446328311016187", "11421498 54 18266742376924047194", "12058002 1 17760701023858790662", "12202916 173 18272939341134531774", "12293681 160 18337687364289941916", "12788726 201 17981331092587873897", "131258 43 17979064982492759214", "14028597 1 18264488395725762114", "140371 6 18126305232023109044", "14068700 675 18047181947983148474", "14400156 260 18198073481754778681", "14681490 219 18271534108406112789", "15142526 21 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