PC-Compounds ::= { { id { id cid 60187229 }, 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, 75, 76 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 22, 66, 20, 23, 32, 36, 12, 17, 23, 14, 15, 20, 16, 19, 48, 23, 33, 65, 10, 11, 12, 13, 14, 37, 38, 15, 39, 40, 41, 42, 16, 18, 43, 44, 45, 46, 17, 22, 47, 19, 26, 29, 21, 24, 25, 49, 50, 51, 27, 52, 53, 28, 54, 55, 31, 56, 30, 57, 58, 30, 59, 60, 32, 61, 62, 63, 32, 64, 34, 35, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, double, double, single, single, single, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 5, top 16, bottom 22, below 47, 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, 75, 76 }, conformers { { x { { 53381, 10, -4 }, { -46739, 10, -4 }, { 9293, 10, -4 }, { 20921, 10, -4 }, { 19325, 10, -4 }, { -27422, 10, -4 }, { 32779, 10, -4 }, { 29252, 10, -4 }, { 1417, 10, -4 }, { -7821, 10, -4 }, { -7134, 10, -4 }, { 8423, 10, -4 }, { 12297, 10, -4 }, { -20237, 10, -4 }, { -1939, 10, -3 }, { 25292, 10, -4 }, { 30726, 10, -4 }, { 11847, 10, -4 }, { 24845, 10, -4 }, { -40873, 10, -4 }, { -48409, 10, -4 }, { 40938, 10, -4 }, { 18622, 10, -4 }, { -63095, 10, -4 }, { -46923, 10, -4 }, { 1725, 10, -4 }, { -71343, 10, -4 }, { -55212, 10, -4 }, { 28222, 10, -4 }, { -6986, 10, -3 }, { 4948, 10, -4 }, { 18026, 10, -4 }, { 30078, 10, -4 }, { 2296, 10, -3 }, { 4463, 10, -3 }, { 34512, 10, -4 }, { -2253, 10, -4 }, { -11203, 10, -4 }, { -10765, 10, -4 }, { -1028, 10, -4 }, { 13083, 10, -4 }, { 1186, 10, -4 }, { -17553, 10, -4 }, { -26203, 10, -4 }, { -25325, 10, -4 }, { -16514, 10, -4 }, { 35537, 10, -4 }, { 42635, 10, -4 }, { -44885, 10, -4 }, { 42366, 10, -4 }, { 3797, 10, -3 }, { -63947, 10, -4 }, { -67475, 10, -4 }, { -50077, 10, -4 }, { -36416, 10, -4 }, { -8613, 10, -4 }, { -81901, 10, -4 }, { -68147, 10, -4 }, { -51082, 10, -4 }, { -54484, 10, -4 }, { 38555, 10, -4 }, { -75354, 10, -4 }, { -7438, 10, -3 }, { -293, 10, -3 }, { 36757, 10, -4 }, { 59738, 10, -4 }, { 25053, 10, -4 }, { 23388, 10, -4 }, { 12414, 10, -4 }, { 27504, 10, -4 }, { 45365, 10, -4 }, { 49619, 10, -4 }, { 50186, 10, -4 }, { 35016, 10, -4 }, { 37864, 10, -4 }, { 41096, 10, -4 } }, y { { -6507, 10, -4 }, { 2203, 10, -4 }, { -4026, 10, -3 }, { 61043, 10, -4 }, { -19451, 10, -4 }, { -6674, 10, -4 }, { 14516, 10, -4 }, { -36303, 10, -4 }, { -1688, 10, -4 }, { -493, 10, -3 }, { 4136, 10, -4 }, { -14706, 10, -4 }, { 8, 10, -1 }, { -13021, 10, -4 }, { -4414, 10, -4 }, { 3778, 10, -4 }, { -10111, 10, -4 }, { 21925, 10, -4 }, { 25703, 10, -4 }, { -2992, 10, -4 }, { -5604, 10, -4 }, { -11427, 10, -4 }, { -32553, 10, -4 }, { -8462, 10, -4 }, { 6432, 10, -4 }, { 31753, 10, -4 }, { -10157, 10, -4 }, { 4744, 10, -4 }, { 38734, 10, -4 }, { 1856, 10, -4 }, { 44824, 10, -4 }, { 48257, 10, -4 }, { -49397, 10, -4 }, { -49505, 10, -4 }, { -53669, 10, -4 }, { 63928, 10, -4 }, { -10265, 10, -4 }, { 4465, 10, -4 }, { 14127, 10, -4 }, { 5394, 10, -4 }, { -12792, 10, -4 }, { -2272, 10, -3 }, { -2314, 10, -3 }, { -14127, 10, -4 }, { 557, 10, -4 }, { -14199, 10, -4 }, { -12142, 10, -4 }, { 14232, 10, -4 }, { -14699, 10, -4 }, { -21935, 10, -4 }, { -5883, 10, -4 }, { -17501, 10, -4 }, { -284, 10, -4 }, { 15591, 10, -4 }, { 7944, 10, -4 }, { 29364, 10, -4 }, { -11523, 10, -4 }, { -19248, 10, -4 }, { -3477, 10, -4 }, { 13812, 10, -4 }, { 40733, 10, -4 }, { 22, 10, -4 }, { 1068, 10, -3 }, { 52305, 10, -4 }, { -29892, 10, -4 }, { -7482, 10, -4 }, { -56576, 10, -4 }, { -59443, 10, -4 }, { -46755, 10, -4 }, { -42347, 10, -4 }, { -63734, 10, -4 }, { -53732, 10, -4 }, { -46812, 10, -4 }, { 74538, 10, -4 }, { 58285, 10, -4 }, { 62498, 10, -4 } }, z { { 10565, 10, -4 }, { 21641, 10, -4 }, { 3239, 10, -4 }, { -9959, 10, -4 }, { 5927, 10, -4 }, { 12263, 10, -4 }, { -1066, 10, -4 }, { -7388, 10, -4 }, { 9442, 10, -4 }, { -2624, 10, -4 }, { 21036, 10, -4 }, { 14706, 10, -4 }, { 5025, 10, -4 }, { 1171, 10, -4 }, { 24279, 10, -4 }, { 2833, 10, -4 }, { 3893, 10, -4 }, { 1567, 10, -4 }, { -1984, 10, -4 }, { 12111, 10, -4 }, { -567, 10, -4 }, { 15178, 10, -4 }, { 76, 10, -3 }, { 2603, 10, -4 }, { -989, 10, -3 }, { 875, 10, -4 }, { -10129, 10, -4 }, { -22595, 10, -4 }, { -5841, 10, -4 }, { -19424, 10, -4 }, { -2978, 10, -4 }, { -6235, 10, -4 }, { -13458, 10, -4 }, { -26929, 10, -4 }, { -14871, 10, -4 }, { -13175, 10, -4 }, { -1043, 10, -3 }, { -7204, 10, -4 }, { 18456, 10, -4 }, { 30067, 10, -4 }, { 24469, 10, -4 }, { 16381, 10, -4 }, { 4386, 10, -4 }, { -7859, 10, -4 }, { 32021, 10, -4 }, { 2827, 10, -3 }, { -5712, 10, -4 }, { -3292, 10, -4 }, { -548, 10, -3 }, { 17922, 10, -4 }, { 24149, 10, -4 }, { 8762, 10, -4 }, { 8476, 10, -4 }, { -4715, 10, -4 }, { -12616, 10, -4 }, { 3173, 10, -4 }, { -753, 10, -3 }, { -15371, 10, -4 }, { -2857, 10, -3 }, { -28705, 10, -4 }, { -8393, 10, -4 }, { -28726, 10, -4 }, { -14727, 10, -4 }, { -3439, 10, -4 }, { -9536, 10, -4 }, { 17857, 10, -4 }, { -6865, 10, -4 }, { -31505, 10, -4 }, { -25816, 10, -4 }, { -3387, 10, -3 }, { -19118, 10, -4 }, { -5117, 10, -4 }, { -21367, 10, -4 }, { -15837, 10, -4 }, { -21945, 10, -4 }, { -4539, 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 "0396625D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, 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"6677587 24 17903317676465388885" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69746, 10, -2 }, { 1262, 10, -2 }, { 865, 10, -2 }, { 205, 10, -2 }, { 2753, 10, -2 }, { 546, 10, -2 }, { 5, 10, -2 }, { -465, 10, -2 }, { 496, 10, -2 }, { -1929, 10, -2 }, { 729, 10, -2 }, { 124, 10, -2 }, { -122, 10, -2 }, { 83, 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 { 1487139, 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 { 3849, 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, 19, 28, 33, 27, 9, 23, 31, 41, 30, 39, 7, 13, 29, 3, 11, 20, 6, 15, 36, 16, 34, 5, 43, 38, 12, 35, 18, 24, 37, 42, 26, 4, 32, 14, 8, 21, 25, 40, 22, 10, 2, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.68", "12 0.3", "13 -0.18", "14 0.3", "15 0.3", "16 -0.33", "17 0.48", "19 -0.15", "2 -0.57", "20 0.57", "21 0.06", "22 0.28", "23 0.69", "26 -0.15", "29 -0.15", "3 -0.57", "31 -0.15", "32 0.08", "33 0.3", "36 0.28", "4 -0.36", "48 0.27", "5 -0.66", "56 0.15", "6 -0.66", "61 0.15", "64 0.15", "65 0.37", "66 0.4", "7 0.03", "8 -0.73", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 33 34 35 hydrophobe", "5 7 13 16 18 19 rings", "6 18 19 26 29 31 32 rings", "6 21 24 25 27 28 30 rings", "6 5 9 12 13 16 17 rings", "6 6 9 10 11 14 15 rings" } } }, count { heavy-atom 36, 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 } } }