PC-Compounds ::= { { id { id cid 60192374 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 64, 25, 30, 33, 12, 13, 16, 10, 15, 25, 14, 21, 52, 8, 9, 10, 11, 12, 34, 35, 13, 36, 37, 38, 39, 14, 18, 40, 41, 42, 43, 15, 24, 44, 17, 45, 46, 19, 20, 47, 21, 26, 22, 48, 49, 23, 50, 51, 27, 23, 53, 54, 55, 56, 57, 58, 28, 29, 59, 30, 60, 31, 61, 62, 30, 63, 32, 65, 66, 67, 68, 69, 70, 71, 72 }, 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, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 14, bottom 24, below 44, 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 }, conformers { { x { { -50166, 10, -4 }, { -3553, 10, -4 }, { -25491, 10, -4 }, { 29861, 10, -4 }, { -15294, 10, -4 }, { -31668, 10, -4 }, { 1286, 10, -4 }, { 9828, 10, -4 }, { 10136, 10, -4 }, { -5002, 10, -4 }, { -1042, 10, -3 }, { 22381, 10, -4 }, { 21394, 10, -4 }, { -23061, 10, -4 }, { -27381, 10, -4 }, { 41626, 10, -4 }, { 52143, 10, -4 }, { -1158, 10, -3 }, { 57294, 10, -4 }, { 64932, 10, -4 }, { -25001, 10, -4 }, { 70401, 10, -4 }, { 75256, 10, -4 }, { -37346, 10, -4 }, { -13438, 10, -4 }, { -2827, 10, -4 }, { -29974, 10, -4 }, { -24293, 10, -4 }, { -7609, 10, -4 }, { -21033, 10, -4 }, { -20851, 10, -4 }, { -31148, 10, -4 }, { -39401, 10, -4 }, { 36, 10, -2 }, { 13402, 10, -4 }, { 14809, 10, -4 }, { 403, 10, -3 }, { -987, 10, -3 }, { 2858, 10, -4 }, { 19899, 10, -4 }, { 28792, 10, -4 }, { 27108, 10, -4 }, { 17348, 10, -4 }, { -32152, 10, -4 }, { 46147, 10, -4 }, { 38921, 10, -4 }, { 48295, 10, -4 }, { 50278, 10, -4 }, { 59279, 10, -4 }, { 68064, 10, -4 }, { 63786, 10, -4 }, { -4149, 10, -3 }, { 7775, 10, -3 }, { 68738, 10, -4 }, { 75793, 10, -4 }, { 85251, 10, -4 }, { -37926, 10, -4 }, { -34721, 10, -4 }, { 7757, 10, -4 }, { -4053, 10, -3 }, { -33807, 10, -4 }, { -25196, 10, -4 }, { -638, 10, -4 }, { -56358, 10, -4 }, { -11079, 10, -4 }, { -20009, 10, -4 }, { -31946, 10, -4 }, { -28281, 10, -4 }, { -4102, 10, -3 }, { -45565, 10, -4 }, { -42273, 10, -4 }, { -41205, 10, -4 } }, y { { -13324, 10, -4 }, { -43297, 10, -4 }, { 56692, 10, -4 }, { 3214, 10, -4 }, { -23484, 10, -4 }, { 903, 10, -3 }, { -4473, 10, -4 }, { 1131, 10, -4 }, { -8209, 10, -4 }, { -17837, 10, -4 }, { 4526, 10, -4 }, { 908, 10, -3 }, { 1704, 10, -4 }, { -901, 10, -4 }, { -15189, 10, -4 }, { 11343, 10, -4 }, { 3208, 10, -4 }, { 18542, 10, -4 }, { -8655, 10, -4 }, { 11037, 10, -4 }, { 20977, 10, -4 }, { -12406, 10, -4 }, { 239, 10, -4 }, { -17277, 10, -4 }, { -36229, 10, -4 }, { 29598, 10, -4 }, { 33603, 10, -4 }, { -41337, 10, -4 }, { 42302, 10, -4 }, { 44275, 10, -4 }, { -55234, 10, -4 }, { -60676, 10, -4 }, { 58026, 10, -4 }, { 7148, 10, -4 }, { -7316, 10, -4 }, { -18009, 10, -4 }, { -9348, 10, -4 }, { -15998, 10, -4 }, { -25246, 10, -4 }, { 19521, 10, -4 }, { 9249, 10, -4 }, { -2358, 10, -4 }, { 11305, 10, -4 }, { -17888, 10, -4 }, { 1502, 10, -3 }, { 20287, 10, -4 }, { -411, 10, -4 }, { -17056, 10, -4 }, { -5764, 10, -4 }, { 16727, 10, -4 }, { 18087, 10, -4 }, { 7757, 10, -4 }, { -16088, 10, -4 }, { -20378, 10, -4 }, { -156, 10, -3 }, { 3209, 10, -4 }, { -27852, 10, -4 }, { -11495, 10, -4 }, { 28603, 10, -4 }, { 34407, 10, -4 }, { -41588, 10, -4 }, { -34542, 10, -4 }, { 50633, 10, -4 }, { -14767, 10, -4 }, { -55135, 10, -4 }, { -62198, 10, -4 }, { -54228, 10, -4 }, { -70691, 10, -4 }, { -61343, 10, -4 }, { 55659, 10, -4 }, { 52196, 10, -4 }, { 68553, 10, -4 } }, z { { -10605, 10, -4 }, { -2351, 10, -4 }, { 9108, 10, -4 }, { -5793, 10, -4 }, { -5639, 10, -4 }, { 1028, 10, -4 }, { -89, 10, -2 }, { -20597, 10, -4 }, { 3256, 10, -4 }, { -14505, 10, -4 }, { -4649, 10, -4 }, { -16924, 10, -4 }, { 6061, 10, -4 }, { -2589, 10, -4 }, { -3675, 10, -4 }, { -2701, 10, -4 }, { 4636, 10, -4 }, { -1429, 10, -4 }, { -3453, 10, -4 }, { 7433, 10, -4 }, { 1812, 10, -4 }, { 3395, 10, -4 }, { 10503, 10, -4 }, { -15092, 10, -4 }, { -212, 10, -4 }, { -687, 10, -4 }, { 5316, 10, -4 }, { 8936, 10, -4 }, { 2818, 10, -4 }, { 5725, 10, -4 }, { 14001, 10, -4 }, { 23804, 10, -4 }, { 11973, 10, -4 }, { -27344, 10, -4 }, { -2667, 10, -3 }, { 1541, 10, -4 }, { 12309, 10, -4 }, { -24183, 10, -4 }, { -16391, 10, -4 }, { -15014, 10, -4 }, { -25843, 10, -4 }, { 14475, 10, -4 }, { 9424, 10, -4 }, { 5798, 10, -4 }, { -12017, 10, -4 }, { 3068, 10, -4 }, { 14253, 10, -4 }, { -3581, 10, -4 }, { -13849, 10, -4 }, { -1408, 10, -4 }, { 15725, 10, -4 }, { 3049, 10, -4 }, { -3836, 10, -4 }, { 10732, 10, -4 }, { 21302, 10, -4 }, { 7172, 10, -4 }, { -17883, 10, -4 }, { -24021, 10, -4 }, { -2561, 10, -4 }, { 761, 10, -3 }, { 3523, 10, -4 }, { 17479, 10, -4 }, { 3296, 10, -4 }, { -17962, 10, -4 }, { 1899, 10, -3 }, { 5565, 10, -4 }, { 32613, 10, -4 }, { 27158, 10, -4 }, { 19122, 10, -4 }, { 3233, 10, -4 }, { 20789, 10, -4 }, { 14388, 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 "0396767600000001" }, { 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 { 801782, 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 { 66145, 10, -3 } }, { urn { label "Fingerprint", name 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55, 10, -2 }, { 8, 10, -2 }, { 79, 10, -2 }, { -354, 10, -2 }, { -1792, 10, -2 }, { -662, 10, -2 }, { -69, 10, -2 }, { 113, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1378537, 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 { 3596, 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, 12, 9, 36, 48, 25, 44, 16, 43, 19, 29, 30, 13, 2, 46, 20, 39, 26, 42, 49, 23, 47, 38, 6, 21, 24, 34, 45, 27, 3, 32, 41, 10, 18, 37, 28, 22, 4, 35, 7, 33, 40, 31, 11, 17, 15, 5, 8, 14 } } } } }, 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 { "28", "1 -0.68", "10 0.3", "11 -0.18", "12 0.27", "13 0.27", "14 -0.33", "15 0.48", "16 0.27", "2 -0.57", "21 -0.15", "24 0.28", "25 0.57", "26 -0.15", "27 -0.15", "28 0.06", "29 -0.15", "3 -0.36", "30 0.08", "33 0.28", "4 -0.81", "5 -0.66", "52 0.27", "59 0.15", "6 0.03", "60 0.15", "63 0.15", "64 0.4", "7 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 { 96, 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 32 hydrophobe", "1 4 cation", "1 6 cation", "1 6 donor", "5 17 19 20 22 23 rings", "5 6 11 14 18 21 rings", "6 18 21 26 27 29 30 rings", "6 4 7 8 9 12 13 rings", "6 5 7 10 11 14 15 rings" } } }, count { heavy-atom 33, 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 1 } } }