PC-Compounds ::= { { id { id cid 60193948 }, 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 }, element { f, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 30, 16, 20, 60, 29, 35, 9, 10, 16, 11, 13, 18, 14, 19, 44, 9, 10, 11, 12, 36, 37, 38, 39, 40, 41, 14, 15, 14, 20, 42, 19, 25, 17, 21, 22, 43, 27, 45, 46, 26, 47, 48, 23, 49, 50, 24, 51, 52, 24, 53, 54, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 32, 33, 61, 34, 62, 34, 63, 64, 65, 66, 67 }, order { 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, 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, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 20, below 42, 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 }, conformers { { x { { 42703, 10, -4 }, { -35815, 10, -4 }, { 34093, 10, -4 }, { -23436, 10, -4 }, { -22051, 10, -4 }, { 21097, 10, -4 }, { 11742, 10, -4 }, { -4104, 10, -4 }, { -9153, 10, -4 }, { -17776, 10, -4 }, { 759, 10, -3 }, { -1097, 10, -4 }, { 23455, 10, -4 }, { 11652, 10, -4 }, { -9176, 10, -4 }, { -34042, 10, -4 }, { -4523, 10, -3 }, { 24301, 10, -4 }, { -822, 10, -4 }, { 26776, 10, -4 }, { -58665, 10, -4 }, { -46184, 10, -4 }, { -64642, 10, -4 }, { -60459, 10, -4 }, { -22607, 10, -4 }, { -5316, 10, -4 }, { 39138, 10, -4 }, { -27211, 10, -4 }, { -18684, 10, -4 }, { 47643, 10, -4 }, { 44374, 10, -4 }, { 61385, 10, -4 }, { 58118, 10, -4 }, { 66623, 10, -4 }, { -14219, 10, -4 }, { -4726, 10, -4 }, { -9464, 10, -4 }, { -23509, 10, -4 }, { -17723, 10, -4 }, { 6763, 10, -4 }, { 6702, 10, -4 }, { 32103, 10, -4 }, { -43801, 10, -4 }, { 19791, 10, -4 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44384, 10, -4 }, { -22163, 10, -4 }, { -5373, 10, -4 }, { -21904, 10, -4 }, { -5113, 10, -4 }, { -1338, 10, -3 }, { 67693, 10, -4 }, { -23254, 10, -4 }, { -6937, 10, -4 }, { -3301, 10, -4 }, { -19949, 10, -4 }, { -14472, 10, -4 }, { -26283, 10, -4 }, { 7233, 10, -4 }, { -12344, 10, -4 }, { 3141, 10, -3 }, { -7627, 10, -4 }, { -24377, 10, -4 }, { -2898, 10, -4 }, { 566, 10, -3 }, { -11888, 10, -4 }, { -11719, 10, -4 }, { -3367, 10, -3 }, { -40962, 10, -4 }, { -31016, 10, -4 }, { -36144, 10, -4 }, { -49553, 10, -4 }, { -35758, 10, -4 }, { 12124, 10, -4 }, { 50883, 10, -4 }, { 34837, 10, -4 }, { 18168, 10, -4 }, { 1135, 10, -4 }, { -28341, 10, -4 }, { 1528, 10, -4 }, { -13178, 10, -4 }, { 68829, 10, -4 }, { 6681, 10, -3 }, { 76859, 10, -4 } }, z { { 8105, 10, -4 }, { -18923, 10, -4 }, { 27199, 10, -4 }, { -7348, 10, -4 }, { -1963, 10, -4 }, { 7821, 10, -4 }, { 5475, 10, -4 }, { 5078, 10, -4 }, { -8326, 10, -4 }, { 11304, 10, -4 }, { 11755, 10, -4 }, { 4414, 10, -4 }, { 10824, 10, -4 }, { 703, 10, -3 }, { 957, 10, -4 }, { -7134, 10, -4 }, { 2821, 10, -4 }, { -6048, 10, -4 }, { 1775, 10, -4 }, { 25691, 10, -4 }, { -4037, 10, -4 }, { 9097, 10, -4 }, { -6023, 10, -4 }, { 6575, 10, -4 }, { -2878, 10, -4 }, { -949, 10, -4 }, { -8592, 10, -4 }, { -5628, 10, -4 }, { -4659, 10, -4 }, { -1252, 10, -4 }, { -18311, 10, -4 }, { -3629, 10, -4 }, { -2069, 10, -3 }, { -1335, 10, -3 }, { -6182, 10, -4 }, { -11394, 10, -4 }, { -16894, 10, -4 }, { 1564, 10, -3 }, { 1831, 10, -3 }, { 2266, 10, -3 }, { 9896, 10, -4 }, { 5174, 10, -4 }, { 10508, 10, -4 }, { 6764, 10, -4 }, { -13118, 10, -4 }, { -836, 10, -3 }, { 29212, 10, -4 }, { 3201, 10, -3 }, { -13429, 10, -4 }, { 2708, 10, -4 }, { 19834, 10, -4 }, { 4572, 10, -4 }, { -7236, 10, -4 }, { -14874, 10, -4 }, { 5471, 10, -4 }, { 14957, 10, -4 }, { -3735, 10, -4 }, { -63, 10, -4 }, { -8549, 10, -4 }, { 36647, 10, -4 }, { -24098, 10, -4 }, { 2088, 10, -4 }, { -28254, 10, -4 }, { -152, 10, -2 }, { 4097, 10, -4 }, { -13399, 10, -4 }, { -8668, 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 "03967C9C00000001" }, { 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 { 935816, 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 { 66152, 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 { "10169797 241 17102566584981841011", "10258939 38 18413100680859591418", "10411042 1 18410295847807902367", "11062273 19 17688586491661107533", "11297750 10 18272646853487185984", "11331351 85 18059014007795172017", "11386260 185 18195512904990756367", "11445158 3 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"2019.06.18" }, value fvec { { 68046, 10, -2 }, { 1345, 10, -2 }, { 742, 10, -2 }, { 167, 10, -2 }, { 318, 10, -2 }, { 1552, 10, -2 }, { 54, 10, -2 }, { -2076, 10, -2 }, { -469, 10, -2 }, { -977, 10, -2 }, { -151, 10, -2 }, { 204, 10, -2 }, { -16, 10, -2 }, { 172, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1497593, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3723, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 36, 43, 33, 34, 12, 14, 46, 45, 49, 11, 10, 3, 38, 41, 40, 31, 22, 37, 42, 32, 5, 28, 19, 18, 27, 21, 50, 23, 8, 15, 20, 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version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "4 5 8 9 10 rings", "5 17 21 22 23 24 rings", "5 7 12 14 15 19 rings", "6 15 19 25 26 28 29 rings", "6 27 30 31 32 33 34 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 1 } } }