PC-Compounds ::= { { id { id cid 60193757 }, 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 }, element { 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, 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, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 19, 65, 20, 31, 32, 10, 14, 20, 15, 16, 23, 13, 18, 24, 20, 21, 54, 9, 10, 11, 12, 13, 17, 33, 34, 15, 35, 36, 16, 37, 38, 14, 19, 39, 40, 41, 42, 43, 18, 22, 25, 44, 45, 26, 27, 46, 30, 47, 48, 49, 50, 51, 52, 53, 31, 55, 28, 56, 57, 29, 58, 59, 29, 60, 61, 62, 63, 31, 64, 66, 67, 68 }, order { single, single, double, 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, single, double, 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, single } }, stereo { tetrahedral { center 14, above 4, top 19, bottom 13, below 39, 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, 68 }, conformers { { x { { -8488, 10, -4 }, { -24204, 10, -4 }, { 66121, 10, -4 }, { -12439, 10, -4 }, { -1185, 10, -3 }, { 24066, 10, -4 }, { -3531, 10, -3 }, { -314, 10, -4 }, { 12079, 10, -4 }, { -11501, 10, -4 }, { -5053, 10, -4 }, { 2496, 10, -4 }, { 11575, 10, -4 }, { -388, 10, -4 }, { -15948, 10, -4 }, { -8907, 10, -4 }, { 25532, 10, -4 }, { 32775, 10, -4 }, { 246, 10, -4 }, { -24022, 10, -4 }, { -47904, 10, -4 }, { 32345, 10, -4 }, { -22177, 10, -4 }, { 27637, 10, -4 }, { 46391, 10, -4 }, { -49429, 10, -4 }, { -59682, 10, -4 }, { -54459, 10, -4 }, { -60662, 10, -4 }, { 45958, 10, -4 }, { 52873, 10, -4 }, { 72644, 10, -4 }, { -21015, 10, -4 }, { -9115, 10, -4 }, { 3462, 10, -4 }, { -8674, 10, -4 }, { 4473, 10, -4 }, { 11574, 10, -4 }, { -105, 10, -3 }, { -17775, 10, -4 }, { -25372, 10, -4 }, { -17826, 10, -4 }, { -5727, 10, -4 }, { 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}, { -6767, 10, -4 }, { -7426, 10, -4 }, { -17559, 10, -4 }, { -5552, 10, -4 }, { 6943, 10, -4 }, { -6112, 10, -4 }, { 1637, 10, -4 }, { -21786, 10, -4 }, { -9338, 10, -4 }, { -1695, 10, -3 }, { -26945, 10, -4 }, { 27705, 10, -4 }, { -32332, 10, -4 }, { -22755, 10, -4 }, { -26828, 10, -4 }, { -39323, 10, -4 }, { 22518, 10, -4 }, { 32467, 10, -4 }, { 23909, 10, -4 }, { -27206, 10, -4 }, { -55754, 10, -4 }, { -52818, 10, -4 }, { -43795, 10, -4 }, { 31959, 10, -4 }, { 37007, 10, -4 }, { 33799, 10, -4 }, { -281, 10, -4 }, { 16278, 10, -4 }, { 13359, 10, -4 }, { 7922, 10, -4 }, { 6603, 10, -4 }, { 12178, 10, -4 }, { -13872, 10, -4 }, { -9409, 10, -4 }, { -10907, 10, -4 }, { -14477, 10, -4 }, { -27001, 10, -4 }, { 44479, 10, -4 }, { 4958, 10, -4 }, { 12324, 10, -4 }, { 12941, 10, -4 } }, z { { 17276, 10, -4 }, { -7338, 10, -4 }, { -995, 10, -3 }, { 4645, 10, -4 }, { 4676, 10, -4 }, { 561, 10, -4 }, { -714, 10, -4 }, { 6024, 10, -4 }, { 3362, 10, -4 }, { 11802, 10, -4 }, { -7151, 10, -4 }, { 16491, 10, -4 }, { 3234, 10, -4 }, { 5202, 10, -4 }, { -5124, 10, -4 }, { 17696, 10, -4 }, { -67, 10, -4 }, { -156, 10, -3 }, { 18294, 10, -4 }, { -1507, 10, -4 }, { -6614, 10, -4 }, { -2248, 10, -4 }, { 6048, 10, -4 }, { -843, 10, -4 }, { -4816, 10, -4 }, { -20771, 10, -4 }, { 709, 10, -4 }, { -18984, 10, -4 }, { -5026, 10, -4 }, { -5519, 10, -4 }, { -6739, 10, -4 }, { -1105, 10, -3 }, { 12388, 10, -4 }, { 22215, 10, -4 }, { -12122, 10, -4 }, { -14193, 10, -4 }, { 26333, 10, -4 }, { 13924, 10, -4 }, { -3196, 10, -4 }, { -14816, 10, -4 }, { -2166, 10, -4 }, { 21996, 10, -4 }, { 24755, 10, -4 }, { 26937, 10, -4 }, { 20307, 10, -4 }, { -6525, 10, -4 }, { -1532, 10, -4 }, { 12976, 10, -4 }, { -3573, 10, -4 }, { 9707, 10, -4 }, { -9673, 10, -4 }, { -2192, 10, -4 }, { 8164, 10, -4 }, { 2787, 10, -4 }, { -5708, 10, -4 }, { -26142, 10, -4 }, { -26618, 10, -4 }, { 11591, 10, -4 }, { -1656, 10, -4 }, { -19698, 10, -4 }, { -26767, 10, -4 }, { -5332, 10, -4 }, { 1202, 10, -4 }, { -7147, 10, -4 }, { 25678, 10, -4 }, { -13598, 10, -4 }, { -1509, 10, -4 }, { -1921, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967BDD00000001" }, { 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 { 80267, 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 { 61073, 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 { "10076449 9 18130796684938978420", "10119406 146 18267034877441237182", "10906281 52 18200051563760813174", "10930396 42 18120342473254561096", "1100329 8 18411135852778401987", "11007060 377 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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 { 1335039, 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 { 3437, 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, 9, 3, 10, 5, 4, 7, 12, 2, 6, 11, 8 } } } } }, 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 { "30", "1 -0.68", "10 0.3", "13 -0.33", "14 0.48", "15 0.27", "16 0.27", "18 -0.15", "19 0.28", "2 -0.57", "20 0.69", "21 0.3", "22 -0.15", "23 0.27", "24 0.26", "25 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "4 -0.66", "47 0.15", "5 -0.81", "54 0.37", "55 0.15", "6 0.05", "64 0.15", "65 0.4", "7 -0.73", "8 0.18", "9 -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 { 76, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "5 21 26 27 28 29 rings", "5 6 9 13 17 18 rings", "6 17 18 22 25 30 31 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 15 16 rings" } } }, count { heavy-atom 32, 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 2 } } }