PC-Compounds ::= { { id { id cid 72675030 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 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, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 36 }, aid2 { 22, 60, 23, 28, 32, 35, 36, 10, 15, 16, 11, 12, 23, 17, 21, 25, 23, 29, 59, 10, 11, 12, 13, 37, 38, 39, 40, 41, 42, 17, 20, 16, 18, 19, 43, 17, 22, 44, 45, 46, 19, 47, 48, 49, 50, 21, 24, 26, 51, 52, 27, 53, 54, 55, 56, 28, 57, 28, 58, 30, 31, 33, 61, 34, 62, 63, 64, 65, 35, 66, 35, 67, 68, 69, 70 }, order { 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, double, 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, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 17, bottom 22, below 44, 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 }, conformers { { x { { 56433, 10, -4 }, { -26413, 10, -4 }, { 12816, 10, -4 }, { -87488, 10, -4 }, { 3261, 10, -3 }, { -10221, 10, -4 }, { 36093, 10, -4 }, { -32187, 10, -4 }, { 984, 10, -3 }, { 18747, 10, -4 }, { -3647, 10, -4 }, { 186, 10, -3 }, { 17831, 10, -4 }, { 4675, 10, -3 }, { 4002, 10, -3 }, { 33174, 10, -4 }, { 31494, 10, -4 }, { 48538, 10, -4 }, { 50163, 10, -4 }, { 13765, 10, -4 }, { 25504, 10, -4 }, { 45095, 10, -4 }, { -23367, 10, -4 }, { 1514, 10, -4 }, { 49924, 10, -4 }, { 25506, 10, -4 }, { 1393, 10, -4 }, { 13217, 10, -4 }, { -46246, 10, -4 }, { -5351, 10, -3 }, { -52842, 10, -4 }, { 25257, 10, -4 }, { -67368, 10, -4 }, { -66701, 10, -4 }, { -73964, 10, -4 }, { -93587, 10, -4 }, { 14046, 10, -4 }, { 19203, 10, -4 }, { -5837, 10, -4 }, { -5899, 10, -4 }, { 2352, 10, -4 }, { 3202, 10, -4 }, { 54678, 10, -4 }, { 4883, 10, -3 }, { 3044, 10, -3 }, { 25913, 10, -4 }, { 39767, 10, -4 }, { 57473, 10, -4 }, { 60181, 10, -4 }, { 42493, 10, -4 }, { 48222, 10, -4 }, { 3764, 10, -3 }, { -7852, 10, -4 }, { 51914, 10, -4 }, { 56685, 10, -4 }, { 5145, 10, -3 }, { 34982, 10, -4 }, { -8095, 10, -4 }, { -2818, 10, -3 }, { 59636, 10, -4 }, { -48492, 10, -4 }, { -47926, 10, -4 }, { 23077, 10, -4 }, { 29994, 10, -4 }, { 31922, 10, -4 }, { -72973, 10, -4 }, { -71198, 10, -4 }, { -104356, 10, -4 }, { -92188, 10, -4 }, { -90194, 10, -4 } }, y { { -17614, 10, -4 }, { -13058, 10, -4 }, { 56814, 10, -4 }, { -2108, 10, -4 }, { -22233, 10, -4 }, { -11522, 10, -4 }, { 15052, 10, -4 }, { -7751, 10, -4 }, { -1071, 10, -3 }, { -22014, 10, -4 }, { -9571, 10, -4 }, { -144, 10, -2 }, { 2615, 10, -4 }, { -31411, 10, -4 }, { -9594, 10, -4 }, { -26333, 10, -4 }, { 2322, 10, -4 }, { -40345, 10, -4 }, { -45932, 10, -4 }, { 15851, 10, -4 }, { 23509, 10, -4 }, { -9256, 10, -4 }, { -1093, 10, -3 }, { 22318, 10, -4 }, { 19296, 10, -4 }, { 37267, 10, -4 }, { 36071, 10, -4 }, { 43417, 10, -4 }, { -6316, 10, -4 }, { -3069, 10, -4 }, { -8151, 10, -4 }, { 63781, 10, -4 }, { -1654, 10, -4 }, { -6735, 10, -4 }, { -3486, 10, -4 }, { -4121, 10, -4 }, { -31811, 10, -4 }, { -20954, 10, -4 }, { 5, 10, -3 }, { -17621, 10, -4 }, { -24855, 10, -4 }, { -7885, 10, -4 }, { -24161, 10, -4 }, { -9177, 10, -4 }, { -18145, 10, -4 }, { -34367, 10, -4 }, { -433, 10, -2 }, { -39053, 10, -4 }, { -48341, 10, -4 }, { -52652, 10, -4 }, { 825, 10, -4 }, { -12549, 10, -4 }, { 16835, 10, -4 }, { 2353, 10, -3 }, { 10924, 10, -4 }, { 26816, 10, -4 }, { 42499, 10, -4 }, { 41, 10, -1 }, { -6274, 10, -4 }, { -17241, 10, -4 }, { -1614, 10, -4 }, { -10676, 10, -4 }, { 74289, 10, -4 }, { 63499, 10, -4 }, { 60213, 10, -4 }, { 877, 10, -4 }, { -8295, 10, -4 }, { -2631, 10, -4 }, { -14386, 10, -4 }, { 3303, 10, -4 } }, z { { -22737, 10, -4 }, { 16726, 10, -4 }, { 7552, 10, -4 }, { -2536, 10, -4 }, { -5002, 10, -4 }, { 792, 10, -4 }, { -2678, 10, -4 }, { -5315, 10, -4 }, { -4478, 10, -4 }, { -10247, 10, -4 }, { -1198, 10, -3 }, { 8282, 10, -4 }, { -3203, 10, -4 }, { 12653, 10, -4 }, { -7447, 10, -4 }, { 902, 10, -3 }, { -4546, 10, -4 }, { 24615, 10, -4 }, { 10755, 10, -4 }, { -254, 10, -4 }, { -44, 10, -4 }, { -2191, 10, -3 }, { 4993, 10, -4 }, { 2367, 10, -4 }, { -221, 10, -3 }, { 2553, 10, -4 }, { 4979, 10, -4 }, { 5055, 10, -4 }, { -4605, 10, -4 }, { -16062, 10, -4 }, { 7548, 10, -4 }, { 7491, 10, -4 }, { -15367, 10, -4 }, { 8244, 10, -4 }, { -3212, 10, -4 }, { 10206, 10, -4 }, { -8662, 10, -4 }, { -21159, 10, -4 }, { -16687, 10, -4 }, { -19053, 10, -4 }, { 11466, 10, -4 }, { 16967, 10, -4 }, { 11311, 10, -4 }, { -984, 10, -4 }, { 15787, 10, -4 }, { 10818, 10, -4 }, { 3024, 10, -3 }, { 306, 10, -2 }, { 7417, 10, -4 }, { 7108, 10, -4 }, { -24845, 10, -4 }, { -29212, 10, -4 }, { 2393, 10, -4 }, { 7673, 10, -4 }, { -3937, 10, -4 }, { -9999, 10, -4 }, { 2514, 10, -4 }, { 6957, 10, -4 }, { -14536, 10, -4 }, { -3191, 10, -3 }, { -25594, 10, -4 }, { 16835, 10, -4 }, { 9666, 10, -4 }, { -2382, 10, -4 }, { 15418, 10, -4 }, { -24325, 10, -4 }, { 17992, 10, -4 }, { 8904, 10, -4 }, { 13761, 10, -4 }, { 17509, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454EED600000002" }, { 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 { 122739, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66151, 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 { "10411042 1 18267021653014950994", "10675989 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"PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1518044, 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 { 3824, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 55, 61, 71, 53, 41, 46, 57, 68, 19, 18, 67, 58, 54, 33, 4, 13, 44, 35, 48, 24, 49, 30, 66, 25, 39, 43, 52, 59, 34, 14, 3, 40, 12, 37, 63, 32, 20, 26, 27, 28, 42, 45, 50, 51, 17, 69, 64, 15, 22, 29, 62, 65, 6, 11, 60, 1, 70, 16, 23, 47, 8, 36, 56, 38, 9, 31, 10, 7, 21, 5 } } } } }, 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 { "49", "1 -0.68", "10 0.27", "11 0.22", "12 0.22", "13 -0.16", "14 -0.19", "15 0.45", "16 0.37", "17 -0.33", "18 -0.2", "19 -0.2", "2 -0.57", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 0.26", "26 -0.15", "27 -0.15", "28 0.08", "29 0.12", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "33 -0.15", "34 -0.15", "35 0.08", "36 0.28", "4 -0.36", "43 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.81", "50 0.1", "53 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.51", "60 0.4", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 0.05", "8 -0.55", "9 0.16" } }, { 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 8 donor", "4 6 9 11 12 rings", "5 7 13 17 20 21 rings", "6 20 21 24 26 27 28 rings", "6 29 30 31 33 34 35 rings", "6 5 9 10 13 15 17 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }