PC-Compounds ::= { { id { id cid 67195608 }, 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 { cl, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 39 }, aid2 { 31, 34, 38, 38, 38, 14, 48, 16, 50, 23, 12, 15, 17, 17, 22, 21, 23, 28, 13, 16, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 18, 19, 49, 21, 25, 23, 24, 26, 27, 22, 51, 29, 30, 31, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 61, 34, 62, 36, 37, 63, 35, 38, 35, 64, 39, 65, 39, 66, 67 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 16, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 15, bottom 13, below 43, parity counterclockwise, 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 { { -747, 10, -4 }, { -57307, 10, -4 }, { -38579, 10, -4 }, { -59382, 10, -4 }, { -44142, 10, -4 }, { 65317, 10, -4 }, { 56427, 10, -4 }, { -2569, 10, -4 }, { 49732, 10, -4 }, { 34225, 10, -4 }, { -2466, 10, -4 }, { 61853, 10, -4 }, { 73238, 10, -4 }, { 6657, 10, -3 }, { 52682, 10, -4 }, { 63975, 10, -4 }, { 36769, 10, -4 }, { 27126, 10, -4 }, { 14029, 10, -4 }, { -22928, 10, -4 }, { 11019, 10, -4 }, { 21381, 10, -4 }, { -8445, 10, -4 }, { -33263, 10, -4 }, { 376, 10, -3 }, { -27194, 10, -4 }, { -22586, 10, -4 }, { -9136, 10, -4 }, { -35187, 10, -4 }, { -40737, 10, -4 }, { -3487, 10, -4 }, { 1204, 10, -4 }, { -44582, 10, -4 }, { -5013, 10, -3 }, { -52054, 10, -4 }, { -1329, 10, -3 }, { -8599, 10, -4 }, { -46646, 10, -4 }, { -15847, 10, -4 }, { 61404, 10, -4 }, { 81561, 10, -4 }, { 76976, 10, -4 }, { 72089, 10, -4 }, { 52914, 10, -4 }, { 45403, 10, -4 }, { 60865, 10, -4 }, { 7449, 10, -3 }, { 60675, 10, -4 }, { 29496, 10, -4 }, { 57968, 10, -4 }, { 19732, 10, -4 }, { -26286, 10, -4 }, { -37589, 10, -4 }, { -20911, 10, -4 }, { -31656, 10, -4 }, { -21983, 10, -4 }, { -14082, 10, -4 }, { -16628, 10, -4 }, { -1725, 10, -4 }, { -13643, 10, -4 }, { -29248, 10, -4 }, { -39678, 10, -4 }, { 6853, 10, -4 }, { -59394, 10, -4 }, { -19006, 10, -4 }, { -10566, 10, -4 }, { -23477, 10, -4 } }, y { { 19618, 10, -4 }, { -10849, 10, -4 }, { 1852, 10, -3 }, { 193, 10, -2 }, { 29233, 10, -4 }, { 13957, 10, -4 }, { -2458, 10, -3 }, { -20419, 10, -4 }, { 3516, 10, -4 }, { -1403, 10, -3 }, { -15228, 10, -4 }, { -4798, 10, -4 }, { 5425, 10, -4 }, { 16953, 10, -4 }, { 17524, 10, -4 }, { -12594, 10, -4 }, { -1132, 10, -4 }, { 7859, 10, -4 }, { 3319, 10, -4 }, { -26138, 10, -4 }, { -9886, 10, -4 }, { -18081, 10, -4 }, { -20355, 10, -4 }, { -15782, 10, -4 }, { 12542, 10, -4 }, { -30107, 10, -4 }, { -39381, 10, -4 }, { -14993, 10, -4 }, { -4085, 10, -4 }, { -18066, 10, -4 }, { 20361, 10, -4 }, { 13468, 10, -4 }, { 5329, 10, -4 }, { -8652, 10, -4 }, { 3045, 10, -4 }, { 29107, 10, -4 }, { 22213, 10, -4 }, { 17836, 10, -4 }, { 30033, 10, -4 }, { -11503, 10, -4 }, { 1043, 10, -4 }, { 8921, 10, -4 }, { 26341, 10, -4 }, { 23393, 10, -4 }, { 21815, 10, -4 }, { -6869, 10, -4 }, { -15436, 10, -4 }, { 21405, 10, -4 }, { 18123, 10, -4 }, { -2936, 10, -3 }, { -28517, 10, -4 }, { -21885, 10, -4 }, { -33609, 10, -4 }, { -38246, 10, -4 }, { -45249, 10, -4 }, { -38705, 10, -4 }, { -45537, 10, -4 }, { -7074, 10, -4 }, { -13295, 10, -4 }, { -24458, 10, -4 }, { -2153, 10, -4 }, { -27025, 10, -4 }, { 7601, 10, -4 }, { 1032, 10, -3 }, { 35292, 10, -4 }, { 2296, 10, -3 }, { 36846, 10, -4 } }, z { { -15747, 10, -4 }, { 24112, 10, -4 }, { -24733, 10, -4 }, { -18457, 10, -4 }, { -6647, 10, -4 }, { -23891, 10, -4 }, { 11494, 10, -4 }, { -18943, 10, -4 }, { -542, 10, -4 }, { -265, 10, -3 }, { 3657, 10, -4 }, { -842, 10, -4 }, { -2725, 10, -4 }, { -10035, 10, -4 }, { -3723, 10, -4 }, { 12096, 10, -4 }, { 502, 10, -4 }, { 4766, 10, -4 }, { 5864, 10, -4 }, { -7367, 10, -4 }, { 2712, 10, -4 }, { -146, 10, -3 }, { -8033, 10, -4 }, { -2741, 10, -4 }, { 10306, 10, -4 }, { -21792, 10, -4 }, { 636, 10, -4 }, { 16744, 10, -4 }, { -10091, 10, -4 }, { 8815, 10, -4 }, { 1313, 10, -4 }, { 23988, 10, -4 }, { -5885, 10, -4 }, { 13019, 10, -4 }, { 5669, 10, -4 }, { 6001, 10, -4 }, { 28676, 10, -4 }, { -13745, 10, -4 }, { 19683, 10, -4 }, { -9519, 10, -4 }, { -8322, 10, -4 }, { 6979, 10, -4 }, { -9022, 10, -4 }, { 5528, 10, -4 }, { -10703, 10, -4 }, { 20899, 10, -4 }, { 1323, 10, -3 }, { -2808, 10, -3 }, { 7402, 10, -4 }, { 1982, 10, -3 }, { -3967, 10, -4 }, { -2898, 10, -3 }, { -2208, 10, -3 }, { -25631, 10, -4 }, { -1348, 10, -4 }, { 11455, 10, -4 }, { -256, 10, -3 }, { 16948, 10, -4 }, { 24612, 10, -4 }, { 19297, 10, -4 }, { -18979, 10, -4 }, { 14823, 10, -4 }, { 31195, 10, -4 }, { 9027, 10, -4 }, { -87, 10, -3 }, { 3933, 10, -3 }, { 23332, 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 "040152D800000001" }, { 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 { 1543979, 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 { 55821, 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 { "10165383 225 18412549812891454683", "10290309 65 18411987927331150991", "11135926 11 17988931054725550174", "11505856 67 17058401165910391888", "11578080 2 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74283, 10, -2 }, { 1554, 10, -2 }, { 387, 10, -2 }, { 219, 10, -2 }, { 2194, 10, -2 }, { 61, 10, -2 }, { -7, 10, -2 }, { -115, 10, -2 }, { 345, 10, -2 }, { -336, 10, -2 }, { 6, 10, -2 }, { -158, 10, -2 }, { -94, 10, -2 }, { -52, 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 { 1604167, 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 { 4121, 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, 116, 147, 151, 109, 58, 113, 129, 131, 14, 78, 60, 50, 140, 145, 52, 120, 57, 107, 27, 47, 30, 142, 56, 88, 83, 54, 71, 97, 93, 90, 126, 105, 117, 77, 148, 101, 122, 8, 21, 86, 150, 94, 75, 79, 103, 124, 141, 149, 136, 17, 135, 82, 9, 121, 139, 115, 108, 84, 42, 146, 23, 55, 48, 91, 24, 98, 35, 112, 111, 125, 92, 44, 59, 143, 80, 25, 34, 65, 110, 118, 128, 18, 95, 69, 134, 85, 100, 123, 31, 68, 138, 87, 74, 67, 26, 127, 28, 72, 36, 119, 96, 130, 19, 3, 144, 99, 20, 76, 51, 43, 70, 137, 106, 45, 29, 61, 132, 16, 32, 133, 11, 104, 81, 114, 38, 10, 102, 41, 89, 64, 39, 15, 49, 62, 5, 73, 12, 22, 13, 6, 63, 40, 7, 46, 33, 66, 53, 2, 37, 4 } } } } }, 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 { "45", "1 -0.18", "10 -0.62", "11 -0.48", "12 0.37", "14 0.28", "15 0.37", "16 0.28", "17 0.41", "18 -0.15", "2 -0.19", "20 0.2", "21 0.12", "22 0.16", "23 0.57", "24 -0.14", "28 0.3", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.18", "32 -0.15", "33 -0.14", "34 0.19", "35 -0.15", "36 -0.15", "37 -0.15", "38 1.16", "39 -0.15", "4 -0.34", "48 0.4", "49 0.15", "5 -0.34", "50 0.4", "51 0.15", "6 -0.68", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.68", "8 -0.57", "9 -0.84" } }, { 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 { 9, 10, 0 } }, { 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 { "11", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "3 20 26 27 hydrophobe", "3 9 10 17 cation", "5 9 12 13 14 15 rings", "6 10 17 18 19 21 22 rings", "6 24 29 30 33 34 35 rings", "6 25 31 32 36 37 39 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }