PC-Compounds ::= { { id { id cid 70436638 }, 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 { o, o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 16, 31, 33, 32, 34, 13, 17, 18, 23, 24, 25, 25, 26, 25, 27, 27, 64, 65, 10, 11, 13, 35, 12, 14, 36, 19, 20, 37, 21, 22, 38, 15, 16, 39, 40, 16, 41, 23, 42, 43, 24, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 28, 29, 28, 30, 31, 62, 32, 63, 32, 66, 67, 68, 69, 70, 71 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 35, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 14, below 36, parity any, 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 { { -64583, 10, -4 }, { 69569, 10, -4 }, { 79969, 10, -4 }, { -24585, 10, -4 }, { 3835, 10, -4 }, { 25382, 10, -4 }, { 21545, 10, -4 }, { 39573, 10, -4 }, { -45408, 10, -4 }, { -60379, 10, -4 }, { -43598, 10, -4 }, { -62323, 10, -4 }, { -3809, 10, -3 }, { -67006, 10, -4 }, { -44546, 10, -4 }, { -59168, 10, -4 }, { -19142, 10, -4 }, { -15, 10, -1 }, { -29858, 10, -4 }, { -54649, 10, -4 }, { -77172, 10, -4 }, { -55383, 10, -4 }, { -5603, 10, -4 }, { -1621, 10, -4 }, { 17555, 10, -4 }, { 38644, 10, -4 }, { 34875, 10, -4 }, { 44033, 10, -4 }, { 475, 10, -2 }, { 57916, 10, -4 }, { 61318, 10, -4 }, { 66535, 10, -4 }, { 74265, 10, -4 }, { 85597, 10, -4 }, { -40801, 10, -4 }, { 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-4 }, { 11055, 10, -4 }, { -10592, 10, -4 }, { -18586, 10, -4 }, { -20131, 10, -4 }, { 18442, 10, -4 }, { 2272, 10, -3 }, { 14802, 10, -4 }, { -991, 10, -3 }, { 5928, 10, -4 }, { -2885, 10, -4 }, { 20495, 10, -4 }, { 10077, 10, -4 }, { -13572, 10, -4 }, { 12165, 10, -4 }, { -11579, 10, -4 }, { 1303, 10, -4 }, { -2822, 10, -3 }, { 5114, 10, -4 }, { 3371, 10, -4 }, { -2167, 10, -4 }, { -25464, 10, -4 }, { 1841, 10, -3 }, { -4795, 10, -4 }, { -18532, 10, -4 }, { -4182, 10, -4 }, { 19493, 10, -4 }, { 9398, 10, -4 }, { -20817, 10, -4 }, { -8359, 10, -4 }, { -27305, 10, -4 }, { -20161, 10, -4 }, { -9815, 10, -4 }, { -22199, 10, -4 }, { -2919, 10, -3 }, { -12032, 10, -4 }, { 29286, 10, -4 }, { 15317, 10, -4 }, { 13942, 10, -4 }, { 23298, 10, -4 }, { 33126, 10, -4 }, { 18396, 10, -4 }, { 17412, 10, -4 }, { 23724, 10, -4 }, { -12924, 10, -4 }, { -17089, 10, -4 }, { -23731, 10, -4 }, { 2211, 10, -3 }, { 40976, 10, -4 }, { 36368, 10, -4 }, { -36639, 10, -4 }, { -20964, 10, -4 }, { -3195, 10, -3 }, { 6609, 10, -4 }, { -3787, 10, -4 }, { 13925, 10, -4 } }, z { { -2848, 10, -3 }, { 2292, 10, -4 }, { 144, 10, -3 }, { -4597, 10, -4 }, { -3183, 10, -4 }, { -1395, 10, -4 }, { -2997, 10, -4 }, { -278, 10, -3 }, { 8041, 10, -4 }, { 6699, 10, -4 }, { 14462, 10, -4 }, { 4792, 10, -4 }, { -5284, 10, -4 }, { -4671, 10, -4 }, { -16979, 10, -4 }, { -17575, 10, -4 }, { 1644, 10, -4 }, { -10085, 10, -4 }, { 20977, 10, -4 }, { 24633, 10, -4 }, { 4267, 10, -4 }, { 15985, 10, -4 }, { -4393, 10, -4 }, { -2712, 10, -4 }, { -25, 10, -2 }, { -712, 10, -4 }, { -229, 10, -3 }, { -1133, 10, -4 }, { 442, 10, -4 }, { -411, 10, -4 }, { 1164, 10, -4 }, { 737, 10, -4 }, { -9835, 10, -4 }, { 14437, 10, -4 }, { 14951, 10, -4 }, { 15847, 10, -4 }, { 689, 10, -3 }, { -467, 10, -3 }, { -6567, 10, -4 }, { -212, 10, -3 }, { -26466, 10, -4 }, { 251, 10, -4 }, { 12428, 10, -4 }, { -9484, 10, -4 }, { -2072, 10, -3 }, { 27609, 10, -4 }, { 13634, 10, -4 }, { 27052, 10, -4 }, { 20082, 10, -4 }, { 30373, 10, -4 }, { 31964, 10, -4 }, { 4851, 10, -4 }, { -5131, 10, -4 }, { 12584, 10, -4 }, { 14593, 10, -4 }, { 16227, 10, -4 }, { 25828, 10, -4 }, { -14986, 10, -4 }, { 884, 10, -4 }, { 7764, 10, -4 }, { -7571, 10, -4 }, { 8, 10, -2 }, { -815, 10, -4 }, { -3905, 10, -4 }, { 2885, 10, -4 }, { -7282, 10, -4 }, { -1563, 10, -3 }, { -15792, 10, -4 }, { 13331, 10, -4 }, { 2058, 10, -3 }, { 19324, 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 "0432C71E00000005" }, { 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 { 1489132, 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 { 60932, 10, -3 } }, { urn { label "Fingerprint", name "Shape", 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-1 }, { 1, 10, -2 }, { -278, 10, -2 }, { 252, 10, -2 }, { 144, 10, -2 }, { 49, 10, -2 }, { -377, 10, -2 }, { -89, 10, -2 }, { 36, 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 { 1399603, 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 { 3648, 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 { 5, 45, 109, 52, 18, 103, 102, 75, 119, 44, 33, 129, 113, 142, 9, 35, 88, 68, 141, 117, 135, 58, 34, 57, 89, 96, 130, 134, 160, 95, 120, 67, 123, 12, 49, 47, 11, 121, 140, 39, 53, 38, 37, 3, 98, 85, 110, 20, 28, 83, 54, 108, 156, 4, 146, 91, 73, 149, 137, 71, 63, 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name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 78, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 8 donor", "3 11 19 20 hydrophobe", "3 12 21 22 hydrophobe", "4 5 6 7 25 cation", "6 26 28 29 30 31 32 rings", "6 4 5 17 18 23 24 rings", "6 6 7 25 26 27 28 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }