PC-Compounds ::= { { id { id cid 54705189 }, 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 }, element { o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, single, single, double, single, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 16, bottom 15, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 18, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 19, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 25, 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 }, conformers { { x { { 2404, 10, -4 }, { 7255, 10, -4 }, { -20742, 10, -4 }, { 1578, 10, -4 }, { 22296, 10, -4 }, { -23667, 10, -4 }, { 49492, 10, -4 }, { -49494, 10, -4 }, { 48566, 10, -4 }, { 2941, 10, -3 }, { 57365, 10, -4 }, { 13522, 10, -4 }, { -12888, 10, -4 }, { 975, 10, -4 }, { 11572, 10, -4 }, { 26508, 10, -4 }, { -24378, 10, -4 }, { -12822, 10, -4 }, { 226, 10, -4 }, { 24107, 10, -4 }, { -37523, 10, -4 }, { 38367, 10, -4 }, { -23983, 10, -4 }, { 36431, 10, -4 }, { -25671, 10, -4 }, { -3706, 10, -3 }, { -50088, 10, -4 }, { 41278, 10, -4 }, { 31266, 10, -4 }, { -49015, 10, -4 }, { 47908, 10, -4 }, { 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13877, 10, -4 }, { 32844, 10, -4 }, { 25369, 10, -4 }, { -12837, 10, -4 }, { -19183, 10, -4 }, { 6938, 10, -4 }, { -6386, 10, -4 }, { 5582, 10, -4 }, { 12337, 10, -4 }, { 20631, 10, -4 }, { 15094, 10, -4 }, { 35255, 10, -4 }, { 34061, 10, -4 }, { 33673, 10, -4 }, { 23956, 10, -4 }, { -13556, 10, -4 }, { 13194, 10, -4 }, { 2427, 10, -3 }, { 3059, 10, -3 }, { 30844, 10, -4 }, { 43739, 10, -4 }, { 19327, 10, -4 }, { 2169, 10, -3 }, { 35354, 10, -4 }, { -29723, 10, -4 }, { -29802, 10, -4 }, { 1199, 10, -3 }, { -11592, 10, -4 }, { -8398, 10, -4 }, { -21797, 10, -4 }, { -28574, 10, -4 } }, z { { -10106, 10, -4 }, { 17179, 10, -4 }, { 19325, 10, -4 }, { -11495, 10, -4 }, { 6677, 10, -4 }, { -786, 10, -4 }, { -3386, 10, -4 }, { -7889, 10, -4 }, { -6594, 10, -4 }, { -3671, 10, -4 }, { 10857, 10, -4 }, { -2922, 10, -4 }, { -3719, 10, -4 }, { -931, 10, -4 }, { 3704, 10, -4 }, { 2462, 10, -4 }, { 5765, 10, -4 }, { -341, 10, -3 }, { -4325, 10, -4 }, { 3767, 10, -4 }, { 2683, 10, -4 }, { -349, 10, -4 }, { -1854, 10, -4 }, { 1498, 10, -4 }, { 5166, 10, -4 }, { -976, 10, -4 }, { 3679, 10, -4 }, { 242, 10, -3 }, { -18103, 10, -4 }, { -391, 10, -3 }, { 1367, 10, -4 }, { 862, 10, -4 }, { -2985, 10, -4 }, { -13696, 10, -4 }, { -13994, 10, -4 }, { 9187, 10, -4 }, { 13346, 10, -4 }, { 7604, 10, -4 }, { 12647, 10, -4 }, { -4743, 10, -4 }, { -19123, 10, -4 }, { 21102, 10, -4 }, { 24961, 10, -4 }, { 6666, 10, -4 }, { 13109, 10, -4 }, { -2594, 10, -4 }, { 1857, 10, -4 }, { -21311, 10, -4 }, { -23431, 10, -4 }, { -22352, 10, -4 }, { 879, 10, -3 }, { -1135, 10, -4 }, { 1655, 10, -4 }, { -5214, 10, -4 }, { 17301, 10, -4 }, { 11775, 10, -4 }, { -9405, 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 "0342BC2500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release 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"6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 26 rings", "6 21 26 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }