PC-Compounds ::= { { id { id cid 54686780 }, 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, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38 }, aid2 { 15, 47, 17, 48, 19, 20, 56, 23, 57, 22, 30, 71, 31, 16, 28, 29, 31, 34, 60, 34, 35, 36, 14, 15, 16, 39, 14, 17, 18, 40, 41, 42, 19, 20, 22, 43, 21, 26, 19, 23, 24, 25, 27, 24, 25, 31, 30, 44, 45, 46, 32, 49, 50, 51, 52, 53, 54, 55, 33, 33, 58, 59, 61, 62, 37, 63, 64, 38, 65, 66, 38, 67, 68, 69, 70 }, order { single, single, single, single, double, single, single, single, 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, single, single, single, single, single, single, double, double, double, 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 } }, stereo { tetrahedral { center 12, above 14, top 16, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 18, bottom 17, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 19, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 9, top 22, bottom 12, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 13, bottom 21, below 26, 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 { { 2795, 10, -4 }, { 41511, 10, -4 }, { -488, 10, -4 }, { -20854, 10, -4 }, { 23079, 10, -4 }, { -28771, 10, -4 }, { 44067, 10, -4 }, { -48121, 10, -4 }, { -5039, 10, -4 }, { -43915, 10, -4 }, { -57768, 10, -4 }, { 2158, 10, -4 }, { 25878, 10, -4 }, { 17265, 10, -4 }, { -206, 10, -3 }, { -6298, 10, -4 }, { 40947, 10, -4 }, { 20179, 10, -4 }, { 5255, 10, -4 }, { -17113, 10, -4 }, { 48814, 10, -4 }, { -20938, 10, -4 }, { 27825, 10, -4 }, { -25932, 10, -4 }, { 423, 10, -2 }, { 47047, 10, -4 }, { 62635, 10, -4 }, { 7286, 10, -4 }, { -1665, 10, -3 }, { 49702, 10, -4 }, { -40428, 10, -4 }, { 6981, 10, -3 }, { 63346, 10, -4 }, { -57619, 10, -4 }, { -71308, 10, -4 }, { -5227, 10, -3 }, { -69431, 10, -4 }, { -56899, 10, -4 }, { 263, 10, -4 }, { 25398, 10, -4 }, { 19848, 10, -4 }, { 19923, 10, -4 }, { -3967, 10, -4 }, { 47548, 10, -4 }, { 57107, 10, -4 }, { 41344, 10, -4 }, { -248, 10, -4 }, { 50852, 10, -4 }, { 68169, 10, -4 }, { 6018, 10, -4 }, { 15281, 10, -4 }, { 10716, 10, -4 }, { -15045, 10, -4 }, { -18394, 10, -4 }, { -25795, 10, -4 }, { -12921, 10, -4 }, { 13566, 10, -4 }, { 80459, 10, -4 }, { 69073, 10, -4 }, { -36826, 10, -4 }, { -63442, 10, -4 }, { -61668, 10, -4 }, { -78178, 10, -4 }, { -75404, 10, -4 }, { -41349, 10, -4 }, { -56399, 10, -4 }, { -78155, 10, -4 }, { -67894, 10, -4 }, { -49258, 10, -4 }, { -58953, 10, -4 }, { 50865, 10, -4 } }, y { { -1006, 10, -3 }, { -14748, 10, -4 }, { 16901, 10, -4 }, { 6159, 10, -4 }, { 26952, 10, -4 }, { -33604, 10, -4 }, { 39635, 10, -4 }, { -18714, 10, -4 }, { -37309, 10, -4 }, { 992, 10, -4 }, { 20073, 10, -4 }, { -16964, 10, -4 }, { -7026, 10, -4 }, { -19732, 10, -4 }, { -6553, 10, -4 }, { -29739, 10, -4 }, { -9372, 10, -4 }, { 5313, 10, -4 }, { 6295, 10, -4 }, { -4888, 10, -4 }, { 374, 10, -3 }, { -26069, 10, -4 }, { 15656, 10, -4 }, { -13457, 10, -4 }, { 15676, 10, -4 }, { -20021, 10, -4 }, { 4187, 10, -4 }, { -45208, 10, -4 }, { -46015, 10, -4 }, { 2762, 10, -3 }, { -10838, 10, -4 }, { 16121, 10, -4 }, { 27838, 10, -4 }, { 5519, 10, -4 }, { 25514, 10, -4 }, { 25781, 10, -4 }, { 40081, 10, -4 }, { 40262, 10, -4 }, { -12666, 10, -4 }, { -4849, 10, -4 }, { -23348, 10, -4 }, { -27435, 10, -4 }, { -35981, 10, -4 }, { -16493, 10, -4 }, { -22963, 10, -4 }, { -29358, 10, -4 }, { -3419, 10, -4 }, { -15461, 10, -4 }, { -4756, 10, -4 }, { -54589, 10, -4 }, { -40165, 10, -4 }, { -48113, 10, -4 }, { -52398, 10, -4 }, { -52763, 10, -4 }, { -40566, 10, -4 }, { 10512, 10, -4 }, { 25917, 10, -4 }, { 16212, 10, -4 }, { 37055, 10, -4 }, { 659, 10, -3 }, { 1288, 10, -4 }, { 1603, 10, -4 }, { 20616, 10, -4 }, { 24588, 10, -4 }, { 2522, 10, -3 }, { 20947, 10, -4 }, { 43928, 10, -4 }, { 4637, 10, -3 }, { 46606, 10, -4 }, { 44244, 10, -4 }, { 46588, 10, -4 } }, z { { 17512, 10, -4 }, { 9593, 10, -4 }, { -1783, 10, -4 }, { 12909, 10, -4 }, { 9605, 10, -4 }, { -12347, 10, -4 }, { 4508, 10, -4 }, { 5696, 10, -4 }, { 7259, 10, -4 }, { -5971, 10, -4 }, { -684, 10, -3 }, { -5954, 10, -4 }, { -7499, 10, -4 }, { -5084, 10, -4 }, { 4577, 10, -4 }, { -5145, 10, -4 }, { -3724, 10, -4 }, { -714, 10, -4 }, { 592, 10, -4 }, { 5427, 10, -4 }, { -3433, 10, -4 }, { -6554, 10, -4 }, { 3265, 10, -4 }, { -142, 10, -4 }, { 39, 10, -3 }, { -13054, 10, -4 }, { -6087, 10, -4 }, { 7246, 10, -4 }, { 918, 10, -3 }, { 1248, 10, -4 }, { 258, 10, -4 }, { -5225, 10, -4 }, { -1567, 10, -4 }, { -6759, 10, -4 }, { -7829, 10, -4 }, { 5452, 10, -4 }, { -3852, 10, -4 }, { 4846, 10, -4 }, { -15932, 10, -4 }, { -18282, 10, -4 }, { 4833, 10, -4 }, { -12396, 10, -4 }, { -13901, 10, -4 }, { -23409, 10, -4 }, { -9864, 10, -4 }, { -12837, 10, -4 }, { 23923, 10, -4 }, { 12209, 10, -4 }, { -8778, 10, -4 }, { 12814, 10, -4 }, { 12688, 10, -4 }, { -2745, 10, -4 }, { 17974, 10, -4 }, { 714, 10, -4 }, { 11755, 10, -4 }, { 16431, 10, -4 }, { 11262, 10, -4 }, { -7359, 10, -4 }, { -966, 10, -4 }, { -10619, 10, -4 }, { 1514, 10, -4 }, { -16155, 10, -4 }, { -808, 10, -4 }, { -17936, 10, -4 }, { 5891, 10, -4 }, { 14402, 10, -4 }, { 1527, 10, -4 }, { -127, 10, -2 }, { 201, 10, -4 }, { 14835, 10, -4 }, { 4491, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342743C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, 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18338524148136326502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72012, 10, -2 }, { 1708, 10, -2 }, { 595, 10, -2 }, { 103, 10, -2 }, { 8, 10, 0 }, { 164, 10, -2 }, { 7, 10, -2 }, { -2267, 10, -2 }, { -363, 10, -2 }, { 434, 10, -2 }, { 88, 10, -2 }, { 11, 10, -2 }, { 37, 10, -2 }, { 76, 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 { 1577237, 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 { 3853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 9, 12, 15, 5, 11, 10, 2, 13, 6, 8, 4, 14, 3 } } } } }, 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 { "42", "1 -0.68", "10 -0.73", "11 -0.81", "13 0.14", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "25 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.57", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "34 0.57", "35 0.27", "36 0.27", "4 -0.53", "47 0.4", "48 0.4", "49 0.15", "5 -0.53", "56 0.45", "57 0.45", "58 0.15", "59 0.15", "6 -0.57", "60 0.37", "7 -0.53", "71 0.45", "8 -0.57", "9 -0.81" } }, { 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 { 66, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 11 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation", "5 11 35 36 37 38 rings", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 25 rings", "6 21 25 27 30 32 33 rings" } } }, count { heavy-atom 38, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }