PC-Compounds ::= { { id { id cid 70547373 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 8, 9, 12, 13, 43, 16, 44, 16, 7, 8, 12, 9, 11, 16, 10, 30, 14, 15, 12, 13, 31, 17, 18, 32, 19, 33, 34, 35, 36, 37, 38, 39, 20, 22, 21, 23, 40, 41, 42, 24, 45, 25, 46, 26, 47, 27, 48, 28, 49, 29, 50, 28, 51, 29, 52, 53, 54 }, order { single, single, double, 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, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 10, bottom 19, below 33, 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 }, conformers { { x { { 21029, 10, -4 }, { 18084, 10, -4 }, { 50382, 10, -4 }, { -1115, 10, -4 }, { -17366, 10, -4 }, { 12175, 10, -4 }, { 163, 10, -4 }, { 23181, 10, -4 }, { 5239, 10, -4 }, { 3286, 10, -3 }, { -899, 10, -3 }, { 20262, 10, -4 }, { 42147, 10, -4 }, { -4588, 10, -4 }, { 8957, 10, -4 }, { -7251, 10, -4 }, { -62, 10, -2 }, { -2383, 10, -3 }, { 51144, 10, -4 }, { -8479, 10, -4 }, { -31408, 10, -4 }, { -1366, 10, -4 }, { -29827, 10, -4 }, { -5928, 10, -4 }, { -44984, 10, -4 }, { 1186, 10, -4 }, { -43402, 10, -4 }, { -1095, 10, -4 }, { -50981, 10, -4 }, { 23926, 10, -4 }, { 38266, 10, -4 }, { -6637, 10, -4 }, { 36699, 10, -4 }, { -14419, 10, -4 }, { -5817, 10, -4 }, { -8, 10, -2 }, { 14797, 10, -4 }, { 42, 10, -4 }, { 1479, 10, -3 }, { 57348, 10, -4 }, { 58006, 10, -4 }, { 45319, 10, -4 }, { 44591, 10, -4 }, { -5779, 10, -4 }, { -12258, 10, -4 }, { -27124, 10, -4 }, { -764, 10, -4 }, { -24205, 10, -4 }, { -7723, 10, -4 }, { -50881, 10, -4 }, { 4621, 10, -4 }, { -48094, 10, -4 }, { 817, 10, -4 }, { -61554, 10, -4 } }, y { { -26176, 10, -4 }, { 16672, 10, -4 }, { -15328, 10, -4 }, { -7089, 10, -4 }, { -19075, 10, -4 }, { -1809, 10, -4 }, { -833, 10, -3 }, { -10437, 10, -4 }, { -20781, 10, -4 }, { -334, 10, -4 }, { 1094, 10, -4 }, { 7202, 10, -4 }, { -4512, 10, -4 }, { -32576, 10, -4 }, { -17686, 10, -4 }, { -12228, 10, -4 }, { 15786, 10, -4 }, { -2178, 10, -4 }, { 7039, 10, -4 }, { 25426, 10, -4 }, { 3585, 10, -4 }, { 19591, 10, -4 }, { -10936, 10, -4 }, { 38872, 10, -4 }, { 591, 10, -4 }, { 33035, 10, -4 }, { -1393, 10, -3 }, { 42676, 10, -4 }, { -8167, 10, -4 }, { -11412, 10, -4 }, { 5268, 10, -4 }, { 364, 10, -4 }, { -7927, 10, -4 }, { -30163, 10, -4 }, { -36997, 10, -4 }, { -40702, 10, -4 }, { -8502, 10, -4 }, { -16677, 10, -4 }, { -25832, 10, -4 }, { 10461, 10, -4 }, { 3816, 10, -4 }, { 15543, 10, -4 }, { -22949, 10, -4 }, { -95, 10, -2 }, { 22614, 10, -4 }, { 10335, 10, -4 }, { 13318, 10, -4 }, { -15181, 10, -4 }, { 46381, 10, -4 }, { 5054, 10, -4 }, { 36058, 10, -4 }, { -20673, 10, -4 }, { 53153, 10, -4 }, { -10487, 10, -4 } }, z { { -2462, 10, -4 }, { 6449, 10, -4 }, { 1522, 10, -4 }, { -25542, 10, -4 }, { -14968, 10, -4 }, { -7097, 10, -4 }, { -1984, 10, -4 }, { -11622, 10, -4 }, { 5941, 10, -4 }, { -5332, 10, -4 }, { 5876, 10, -4 }, { -768, 10, -4 }, { 5842, 10, -4 }, { 5832, 10, -4 }, { 20558, 10, -4 }, { -14602, 10, -4 }, { 2931, 10, -4 }, { 4621, 10, -4 }, { 10108, 10, -4 }, { 12751, 10, -4 }, { -5573, 10, -4 }, { -9588, 10, -4 }, { 1367, 10, -3 }, { 10052, 10, -4 }, { -6718, 10, -4 }, { -12287, 10, -4 }, { 12526, 10, -4 }, { -2467, 10, -4 }, { 2332, 10, -4 }, { -22488, 10, -4 }, { -13106, 10, -4 }, { 1654, 10, -3 }, { 14697, 10, -4 }, { 9733, 10, -4 }, { -4113, 10, -4 }, { 12179, 10, -4 }, { 21617, 10, -4 }, { 26844, 10, -4 }, { 25038, 10, -4 }, { 1749, 10, -4 }, { 18013, 10, -4 }, { 13771, 10, -4 }, { -166, 10, -4 }, { -33827, 10, -4 }, { 22545, 10, -4 }, { -12909, 10, -4 }, { -18295, 10, -4 }, { 21933, 10, -4 }, { 1769, 10, -3 }, { -14672, 10, -4 }, { -22139, 10, -4 }, { 19631, 10, -4 }, { -4596, 10, -4 }, { 145, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043477AD00000001" }, { 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 { 1521394, 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 { 50802, 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 { "10006869 2 18195517104545553065", "104564 63 18198349455157528581", "10670039 82 18337409149694900868", "10863032 1 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heavy-atom 29, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }