PC-Compounds ::= { { id { id cid 60186726 }, 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, 74 }, element { o, o, o, o, n, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 24, 64, 29, 31, 33, 9, 34, 11, 14, 15, 20, 25, 27, 21, 22, 29, 29, 32, 65, 35, 11, 13, 16, 17, 38, 39, 15, 18, 19, 40, 20, 23, 20, 24, 41, 42, 43, 21, 44, 45, 22, 46, 47, 19, 48, 49, 50, 51, 52, 53, 54, 55, 25, 26, 56, 57, 28, 30, 58, 59, 60, 61, 31, 62, 31, 63, 34, 35, 66, 67, 68, 36, 37, 69, 70, 71, 72, 73, 74 }, order { single, single, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 20, bottom 24, below 41, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 352, 10, -2 }, { -39559, 10, -4 }, { 26802, 10, -4 }, { -64927, 10, -4 }, { 24473, 10, -4 }, { 38392, 10, -4 }, { -21506, 10, -4 }, { -41661, 10, -4 }, { -70255, 10, -4 }, { 7273, 10, -4 }, { 14623, 10, -4 }, { 193, 10, -2 }, { 17968, 10, -4 }, { 3589, 10, -3 }, { 29048, 10, -4 }, { -2407, 10, -4 }, { -79, 10, -3 }, { 2435, 10, -3 }, { 19163, 10, -4 }, { 30787, 10, -4 }, { -14727, 10, -4 }, { -13132, 10, -4 }, { 17559, 10, -4 }, { 43826, 10, -4 }, { 30532, 10, -4 }, { 7523, 10, -4 }, { 52771, 10, -4 }, { 33969, 10, -4 }, { -34763, 10, -4 }, { 10803, 10, -4 }, { 23853, 10, -4 }, { -51976, 10, -4 }, { 40356, 10, -4 }, { -54046, 10, -4 }, { -62354, 10, -4 }, { -47171, 10, -4 }, { -65185, 10, -4 }, { 7115, 10, -4 }, { 19748, 10, -4 }, { 9875, 10, -4 }, { 42506, 10, -4 }, { 30658, 10, -4 }, { 38768, 10, -4 }, { 2813, 10, -4 }, { -5871, 10, -4 }, { -4292, 10, -4 }, { 5634, 10, -4 }, { 35009, 10, -4 }, { 18241, 10, -4 }, { 9565, 10, -4 }, { 26348, 10, -4 }, { -12065, 10, -4 }, { -21276, 10, -4 }, { -18679, 10, -4 }, { -10372, 10, -4 }, { 52717, 10, -4 }, { 47429, 10, -4 }, { -2785, 10, -4 }, { 56712, 10, -4 }, { 57405, 10, -4 }, { 54988, 10, -4 }, { 44217, 10, -4 }, { 2995, 10, -4 }, { 40255, 10, -4 }, { -40562, 10, -4 }, { 40911, 10, -4 }, { 47092, 10, -4 }, { 43483, 10, -4 }, { -50642, 10, -4 }, { -49142, 10, -4 }, { -36327, 10, -4 }, { -5687, 10, -3 }, { -74248, 10, -4 }, { -66582, 10, -4 } }, y { { 1535, 10, -3 }, { 2369, 10, -4 }, { -57244, 10, -4 }, { -18707, 10, -4 }, { 24921, 10, -4 }, { -9899, 10, -4 }, { 11861, 10, -4 }, { 7814, 10, -4 }, { -8798, 10, -4 }, { 7202, 10, -4 }, { 20679, 10, -4 }, { 48753, 10, -4 }, { 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10, -4 }, { -7124, 10, -3 }, { -57889, 10, -4 }, { -55828, 10, -4 }, { -217, 10, -2 }, { -33484, 10, -4 }, { -21652, 10, -4 }, { 16877, 10, -4 }, { 13579, 10, -4 }, { 22601, 10, -4 } }, z { { -22878, 10, -4 }, { 22474, 10, -4 }, { -4131, 10, -4 }, { -732, 10, -3 }, { 183, 10, -3 }, { -983, 10, -4 }, { 11598, 10, -4 }, { 28, 10, -4 }, { -15476, 10, -4 }, { 8402, 10, -4 }, { 12066, 10, -4 }, { 11, 10, -4 }, { 4581, 10, -4 }, { 96, 10, -3 }, { 4878, 10, -4 }, { -3638, 10, -4 }, { 20911, 10, -4 }, { -4401, 10, -4 }, { -14542, 10, -4 }, { 138, 10, -3 }, { -122, 10, -4 }, { 23586, 10, -4 }, { 2784, 10, -4 }, { -11975, 10, -4 }, { -516, 10, -4 }, { 3511, 10, -4 }, { -2721, 10, -4 }, { -2838, 10, -4 }, { 12122, 10, -4 }, { 1178, 10, -4 }, { -1907, 10, -4 }, { -4515, 10, -4 }, { -7251, 10, -4 }, { -844, 10, -4 }, { -13634, 10, -4 }, { 8247, 10, -4 }, { -20857, 10, -4 }, { 13525, 10, -4 }, { 21741, 10, -4 }, { 534, 10, -3 }, { 961, 10, -3 }, { 15664, 10, -4 }, { 342, 10, -4 }, { -1212, 10, -3 }, { -716, 10, -3 }, { 19636, 10, -4 }, { 29807, 10, -4 }, { -4237, 10, -4 }, { -2176, 10, -4 }, { -19112, 10, -4 }, { -21166, 10, -4 }, { 2228, 10, -4 }, { -8847, 10, -4 }, { 32067, 10, -4 }, { 26275, 10, -4 }, { -13123, 10, -4 }, { -12772, 10, -4 }, { 5738, 10, -4 }, { 1782, 10, -4 }, { 2571, 10, -4 }, { -13415, 10, -4 }, { -5402, 10, -4 }, { 1777, 10, -4 }, { -31006, 10, -4 }, { -5507, 10, -4 }, { -8626, 10, -4 }, { 1017, 10, -4 }, { -16705, 10, -4 }, { 18528, 10, -4 }, { 5441, 10, -4 }, { 796, 10, -3 }, { -27511, 10, -4 }, { -26958, 10, -4 }, { -13816, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396606600000001" }, { 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 { 109026, 10, -3 } }, { urn { label "Feature", name "Self Overlap", 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parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 8 donor", "1 9 acceptor", "5 4 9 32 34 35 rings", "5 6 13 20 23 25 rings", "6 23 25 26 28 30 31 rings", "6 5 10 11 13 14 20 rings", "6 7 10 16 17 21 22 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }