PC-Compounds ::= { { id { id cid 60193893 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 36, 20, 25, 63, 29, 31, 33, 11, 15, 20, 16, 24, 27, 18, 19, 29, 29, 32, 64, 11, 12, 13, 14, 39, 40, 16, 23, 18, 41, 42, 19, 43, 44, 16, 25, 45, 20, 21, 22, 46, 47, 48, 49, 50, 22, 51, 52, 53, 54, 24, 26, 28, 55, 56, 30, 57, 58, 59, 60, 31, 61, 31, 62, 34, 35, 65, 66, 67, 36, 68, 37, 69, 38, 38, 70, 71 }, order { 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, 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, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 16, bottom 25, below 45, 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 }, conformers { { x { { 80258, 10, -4 }, { -53522, 10, -4 }, { -63785, 10, -4 }, { 34274, 10, -4 }, { 11886, 10, -4 }, { -37723, 10, -4 }, { -2624, 10, -3 }, { 14625, 10, -4 }, { 35375, 10, -4 }, { -13589, 10, -4 }, { -27864, 10, -4 }, { -15351, 10, -4 }, { -7703, 10, -4 }, { -491, 10, -3 }, { -40352, 10, -4 }, { -27568, 10, -4 }, { -43363, 10, -4 }, { 7441, 10, -4 }, { 6403, 10, -4 }, { -45335, 10, -4 }, { -54501, 10, -4 }, { -50998, 10, -4 }, { -6199, 10, -4 }, { -13351, 10, -4 }, { -51242, 10, -4 }, { 7479, 10, -4 }, { -36586, 10, -4 }, { -7593, 10, -4 }, { 28697, 10, -4 }, { 13384, 10, -4 }, { 5931, 10, -4 }, { 49327, 10, -4 }, { 3697, 10, -4 }, { 58102, 10, -4 }, { 54278, 10, -4 }, { 7183, 10, -3 }, { 68006, 10, -4 }, { 76782, 10, -4 }, { 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}, { 19906, 10, -4 }, { 44041, 10, -4 }, { 41004, 10, -4 }, { -17123, 10, -4 }, { -28456, 10, -4 }, { -8161, 10, -4 }, { -18812, 10, -4 }, { -33261, 10, -4 }, { -41184, 10, -4 }, { 16754, 10, -4 }, { -31469, 10, -4 }, { -42494, 10, -4 }, { 11046, 10, -4 }, { -65621, 10, -4 }, { 13369, 10, -4 }, { 7045, 10, -4 }, { 11689, 10, -4 }, { 5369, 10, -4 }, { 7688, 10, -4 }, { 11115, 10, -4 }, { 25679, 10, -4 }, { 26758, 10, -4 }, { 12465, 10, -4 }, { 2315, 10, -4 }, { 15464, 10, -4 }, { -5186, 10, -4 }, { 38183, 10, -4 }, { 21368, 10, -4 }, { 4378, 10, -4 }, { 22457, 10, -4 }, { 31507, 10, -4 }, { 53806, 10, -4 }, { 4025, 10, -3 }, { 34994, 10, -4 }, { 48699, 10, -4 }, { -3609, 10, -4 }, { -18991, 10, -4 }, { -10435, 10, -4 }, { -3902, 10, -3 }, { -27559, 10, -4 }, { -39955, 10, -4 }, { -49434, 10, -4 }, { -32599, 10, -4 }, { -7113, 10, -4 }, { 10827, 10, -4 }, { -67569, 10, -4 }, { -64205, 10, -4 }, { -74549, 10, -4 }, { 1647, 10, -3 }, { 5202, 10, -4 }, { 2256, 10, -4 }, { 6384, 10, -4 } }, z { { 1213, 10, -3 }, { -1721, 10, -3 }, { 1882, 10, -4 }, { 1732, 10, -3 }, { 1114, 10, -4 }, { -1097, 10, -4 }, { -2825, 10, -4 }, { 5217, 10, -4 }, { -4958, 10, -4 }, { 6506, 10, -4 }, { 9218, 10, -4 }, { 3614, 10, -4 }, { -5972, 10, -4 }, { 19136, 10, -4 }, { -261, 10, -3 }, { -547, 10, -4 }, { -6037, 10, -4 }, { -7233, 10, -4 }, { 16627, 10, -4 }, { -8645, 10, -4 }, { -9157, 10, -4 }, { 5116, 10, -4 }, { 3836, 10, -4 }, { -207, 10, -4 }, { 7122, 10, -4 }, { 6965, 10, -4 }, { -7926, 10, -4 }, { -1199, 10, -4 }, { 6653, 10, -4 }, { 6009, 10, -4 }, { 199, 10, -3 }, { -6806, 10, -4 }, { -3067, 10, -4 }, { 3784, 10, -4 }, { -1922, 10, -3 }, { 1964, 10, -4 }, { -2104, 10, -3 }, { -10448, 10, -4 }, { 18776, 10, -4 }, { 10173, 10, -4 }, { -5381, 10, -4 }, { -15216, 10, -4 }, { 23084, 10, -4 }, { 27345, 10, -4 }, { -12916, 10, -4 }, { -8149, 10, -4 }, { -14971, 10, -4 }, { -10377, 10, -4 }, { 25682, 10, -4 }, { 14473, 10, -4 }, { -13019, 10, -4 }, { -1287, 10, -3 }, { 10843, 10, -4 }, { 10836, 10, -4 }, { 17012, 10, -4 }, { 8517, 10, -4 }, { 10136, 10, -4 }, { 452, 10, -4 }, { -12812, 10, -4 }, { -15383, 10, -4 }, { -4349, 10, -4 }, { 8453, 10, -4 }, { 8239, 10, -4 }, { -13253, 10, -4 }, { 4067, 10, -4 }, { -13278, 10, -4 }, { -3199, 10, -4 }, { 1369, 10, -3 }, { -27556, 10, -4 }, { -30704, 10, -4 }, { -11863, 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 "03967C6500000003" }, { 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 { 1139101, 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 { 61073, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software 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123, 10, -2 }, { -93, 10, -2 }, { 79, 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 { 1594601, 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 { 4014, 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 { 3, 60, 45, 16, 18, 55, 43, 80, 54, 63, 28, 51, 32, 69, 27, 70, 38, 7, 91, 56, 61, 58, 90, 93, 98, 65, 84, 79, 35, 48, 10, 8, 64, 29, 17, 62, 46, 57, 34, 66, 13, 82, 75, 37, 9, 1, 39, 72, 52, 77, 83, 2, 33, 41, 73, 71, 95, 31, 89, 36, 11, 85, 76, 47, 21, 4, 59, 44, 87, 24, 49, 15, 30, 74, 25, 12, 20, 97, 67, 96, 26, 42, 40, 50, 81, 53, 92, 86, 78, 19, 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"Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 9 donor", "5 7 12 16 23 24 rings", "6 23 24 26 28 30 31 rings", "6 32 34 35 36 37 38 rings", "6 6 10 11 12 15 16 rings", "6 8 10 13 14 18 19 rings" } } }, count { heavy-atom 38, 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 } } }