PC-Compounds ::= { { id { id cid 60193957 }, 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 }, element { o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 20, 22, 62, 28, 31, 35, 10, 14, 20, 16, 17, 28, 15, 21, 48, 28, 32, 63, 10, 11, 12, 13, 36, 37, 15, 18, 16, 38, 39, 17, 40, 41, 15, 22, 42, 43, 44, 45, 46, 21, 27, 20, 23, 24, 47, 29, 49, 50, 25, 51, 52, 26, 53, 54, 26, 55, 56, 57, 58, 30, 59, 31, 60, 31, 61, 33, 34, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, order { double, single, single, double, 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, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 22, 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, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -23341, 10, -4 }, { -42628, 10, -4 }, { 40681, 10, -4 }, { 9295, 10, -4 }, { -21441, 10, -4 }, { 26248, 10, -4 }, { -1944, 10, -3 }, { 49714, 10, -4 }, { 278, 10, -3 }, { -7719, 10, -4 }, { -3324, 10, -4 }, { 6139, 10, -4 }, { 15661, 10, -4 }, { -27428, 10, -4 }, { -16867, 10, -4 }, { 14367, 10, -4 }, { 23249, 10, -4 }, { 2419, 10, -4 }, { -41973, 10, -4 }, { -28146, 10, -4 }, { -7883, 10, -4 }, { -33093, 10, -4 }, { -50428, 10, -4 }, { -41457, 10, -4 }, { -5005, 10, -3 }, { -50442, 10, -4 }, { 1529, 10, -3 }, { 38987, 10, -4 }, { -5897, 10, -4 }, { 17423, 10, -4 }, { 6977, 10, -4 }, { 6343, 10, -3 }, { 68446, 10, -4 }, { 72272, 10, -4 }, { -1823, 10, -4 }, { -8213, 10, -4 }, { -4821, 10, -4 }, { -303, 10, -3 }, { 11916, 10, -4 }, { 2253, 10, -3 }, { 13201, 10, -4 }, { -35324, 10, -4 }, { 8582, 10, -4 }, { 17136, 10, -4 }, { 32122, 10, -4 }, { 17241, 10, -4 }, { -47177, 10, -4 }, { -28544, 10, -4 }, { -38248, 10, -4 }, { -25332, 10, -4 }, { -60787, 10, -4 }, { -47121, 10, -4 }, { -31261, 10, -4 }, { -44984, 10, -4 }, { -40749, 10, -4 }, { -5845, 10, -3 }, { -60675, 10, -4 }, { -47048, 10, -4 }, { 23615, 10, -4 }, { -14464, 10, -4 }, { 27382, 10, -4 }, { -46154, 10, -4 }, { 48335, 10, -4 }, { 63813, 10, -4 }, { 7877, 10, -3 }, { 62274, 10, -4 }, { 68115, 10, -4 }, { 82615, 10, -4 }, { 68694, 10, -4 }, { 72263, 10, -4 }, { 183, 10, -3 }, { -9584, 10, -4 }, { -5746, 10, -4 } }, y { { 33844, 10, -4 }, { -14654, 10, -4 }, { 25814, 10, -4 }, { -62406, 10, -4 }, { 1138, 10, -3 }, { 20731, 10, -4 }, { -25434, 10, -4 }, { 20218, 10, -4 }, { 3914, 10, -4 }, { 13056, 10, -4 }, { -9958, 10, -4 }, { 969, 10, -3 }, { 3557, 10, -4 }, { -2144, 10, -4 }, { -12189, 10, -4 }, { 22584, 10, -4 }, { 1683, 10, -3 }, { -22479, 10, -4 }, { 20151, 10, -4 }, { 22495, 10, -4 }, { -31951, 10, -4 }, { -4211, 10, -4 }, { 3284, 10, -3 }, { 16736, 10, -4 }, { 39037, 10, -4 }, { 26934, 10, -4 }, { -26788, 10, -4 }, { 22503, 10, -4 }, { -45412, 10, -4 }, { -40214, 10, -4 }, { -49389, 10, -4 }, { 21569, 10, -4 }, { 8423, 10, -4 }, { 2624, 10, -3 }, { -71316, 10, -4 }, { 10497, 10, -4 }, { 23586, 10, -4 }, { 11433, 10, -4 }, { 2265, 10, -4 }, { -416, 10, -3 }, { 815, 10, -4 }, { -3518, 10, -4 }, { 30885, 10, -4 }, { 25478, 10, -4 }, { 15959, 10, -4 }, { 2485, 10, -3 }, { 12476, 10, -4 }, { -29773, 10, -4 }, { 4807, 10, -4 }, { -6784, 10, -4 }, { 30086, 10, -4 }, { 39849, 10, -4 }, { 17413, 10, -4 }, { 6546, 10, -4 }, { 44643, 10, -4 }, { 45823, 10, -4 }, { 23046, 10, -4 }, { 29248, 10, -4 }, { -19843, 10, -4 }, { -52026, 10, -4 }, { -43416, 10, -4 }, { -15767, 10, -4 }, { 16093, 10, -4 }, { 29184, 10, -4 }, { 9386, 10, -4 }, { 5279, 10, -4 }, { 396, 10, -4 }, { 27618, 10, -4 }, { 35786, 10, -4 }, { 19002, 10, -4 }, { -81232, 10, -4 }, { -68571, 10, -4 }, { -72196, 10, -4 } }, z { { 2153, 10, -4 }, { 22857, 10, -4 }, { -1681, 10, -3 }, { -9929, 10, -4 }, { 7922, 10, -4 }, { 611, 10, -4 }, { 3934, 10, -4 }, { 3506, 10, -4 }, { 5844, 10, -4 }, { 1313, 10, -3 }, { 428, 10, -3 }, { -8211, 10, -4 }, { 14573, 10, -4 }, { 9321, 10, -4 }, { 6045, 10, -4 }, { -7725, 10, -4 }, { 14443, 10, -4 }, { 246, 10, -4 }, { -2551, 10, -4 }, { 2723, 10, -4 }, { 334, 10, -4 }, { 23366, 10, -4 }, { -1354, 10, -4 }, { -17486, 10, -4 }, { -15249, 10, -4 }, { -24402, 10, -4 }, { -3668, 10, -4 }, { -5026, 10, -4 }, { -2973, 10, -4 }, { -7015, 10, -4 }, { -6621, 10, -4 }, { -868, 10, -4 }, { -6699, 10, -4 }, { 10628, 10, -4 }, { -9328, 10, -4 }, { 23798, 10, -4 }, { 12699, 10, -4 }, { -1398, 10, -3 }, { -13883, 10, -4 }, { 10972, 10, -4 }, { 24911, 10, -4 }, { 1881, 10, -4 }, { -3538, 10, -4 }, { -17912, 10, -4 }, { 20696, 10, -4 }, { 18874, 10, -4 }, { 3221, 10, -4 }, { 461, 10, -3 }, { 26842, 10, -4 }, { 30658, 10, -4 }, { 1023, 10, -4 }, { 6375, 10, -4 }, { -21471, 10, -4 }, { -194, 10, -2 }, { -16723, 10, -4 }, { -16987, 10, -4 }, { -25062, 10, -4 }, { -3454, 10, -3 }, { -424, 10, -3 }, { -2603, 10, -4 }, { -998, 10, -3 }, { 3185, 10, -3 }, { 12623, 10, -4 }, { -8751, 10, -4 }, { -10218, 10, -4 }, { -15186, 10, -4 }, { 752, 10, -4 }, { 7309, 10, -4 }, { 14638, 10, -4 }, { 18855, 10, -4 }, { -12197, 10, -4 }, { -16554, 10, -4 }, { 861, 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 "03967CA500000001" }, { 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 { 867795, 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 { 71223, 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 { "10258939 38 17969238857401304371", "10290309 65 18340499919434787946", "105312 117 18335135410186298196", "10675989 125 18123753054532893856", "10940486 97 18118408577972131084", "11763715 3 17252039723130755484", "12788726 201 17900806447193503171", "12988421 55 18271261485441142161", "13149001 5 17828217489151069859", "13540713 4 18116167567152437049", "14866123 147 17840039763995313954", "15230672 131 18410298004809744022", "15297060 5 18413107247226790041", "15324884 4 17462309958050618433", "15439362 3 18121495752776691477", "15775530 1 18189346688810087187", "16988056 13 17614551549871702541", "20771845 165 18115588115112511260", "21033648 144 18041555841420208629", "21033648 29 18271236222686866856", "22182313 1 18116452379081495929", "23559900 14 18048879589746189307", "23569943 247 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-2137, 10, -2 }, { 235, 10, -2 }, { 191, 10, -2 }, { 414, 10, -2 }, { -185, 10, -2 }, { -58, 10, -2 }, { 301, 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 { 1450227, 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 { 3739, 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, 29, 23, 26, 9, 14, 7, 31, 15, 38, 37, 35, 21, 40, 28, 16, 3, 39, 19, 4, 25, 34, 32, 5, 36, 30, 22, 10, 13, 33, 6, 27, 20, 2, 12, 24, 8, 18, 11, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source 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rings", "5 7 11 15 18 21 rings", "6 18 21 27 29 30 31 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 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 2 } } }