PC-Compounds ::= { { id { id cid 72678364 }, 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, 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, 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, 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, 13, 13, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 19, 24, 60, 26, 30, 33, 9, 13, 19, 15, 16, 26, 14, 22, 50, 9, 10, 11, 12, 34, 35, 14, 18, 15, 36, 37, 16, 38, 39, 14, 24, 40, 41, 42, 43, 44, 19, 20, 21, 45, 22, 25, 23, 46, 47, 23, 48, 49, 27, 51, 52, 53, 54, 28, 55, 29, 30, 56, 30, 57, 31, 58, 59, 32, 61, 62, 63, 64, 65, 66, 67, 68 }, order { double, single, single, double, 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, single, single, double, single, single, 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 } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 24, below 40, 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 }, conformers { { x { { -9863, 10, -4 }, { 22497, 10, -4 }, { -31816, 10, -4 }, { 61041, 10, -4 }, { -6147, 10, -4 }, { -24409, 10, -4 }, { 29663, 10, -4 }, { -3605, 10, -4 }, { -11105, 10, -4 }, { 1128, 10, -3 }, { -8806, 10, -4 }, { -6413, 10, -4 }, { 814, 10, -3 }, { 1605, 10, -3 }, { -23034, 10, -4 }, { -20847, 10, -4 }, { -29366, 10, -4 }, { 22665, 10, -4 }, { -14379, 10, -4 }, { -37542, 10, -4 }, { -38714, 10, -4 }, { 33979, 10, -4 }, { -49218, 10, -4 }, { 10247, 10, -4 }, { 24582, 10, -4 }, { -2888, 10, -3 }, { 46975, 10, -4 }, { 37518, 10, -4 }, { -3008, 10, -3 }, { 48547, 10, -4 }, { -35039, 10, -4 }, { -35851, 10, -4 }, { 71933, 10, -4 }, { -218, 10, -2 }, { -9641, 10, -4 }, { -2225, 10, -4 }, { -8291, 10, -4 }, { -3979, 10, -4 }, { 63, 10, -4 }, { 11334, 10, -4 }, { -25532, 10, -4 }, { -30388, 10, -4 }, { -27872, 10, -4 }, { -21979, 10, -4 }, { -31178, 10, -4 }, { -33554, 10, -4 }, { -39753, 10, -4 }, { -41632, 10, -4 }, { -35222, 10, -4 }, { 35678, 10, -4 }, { -55135, 10, -4 }, { -55963, 10, -4 }, { 10507, 10, -4 }, { 2292, 10, -4 }, { 16168, 10, -4 }, { 55129, 10, -4 }, { 38866, 10, -4 }, { -37108, 10, -4 }, { -20239, 10, -4 }, { 2363, 10, -3 }, { -28393, 10, -4 }, { -44969, 10, -4 }, { -26013, 10, -4 }, { -39478, 10, -4 }, { -42716, 10, -4 }, { 71345, 10, -4 }, { 72826, 10, -4 }, { 81098, 10, -4 } }, y { { -44596, 10, -4 }, { -42668, 10, -4 }, { 3675, 10, -3 }, { 21338, 10, -4 }, { -25116, 10, -4 }, { 20711, 10, -4 }, { -15546, 10, -4 }, { 232, 10, -4 }, { -1276, 10, -3 }, { -2871, 10, -4 }, { 4718, 10, -4 }, { 1143, 10, -3 }, { -28445, 10, -4 }, { -15848, 10, -4 }, { 1033, 10, -3 }, { 16457, 10, -4 }, { -31267, 10, -4 }, { 5654, 10, -4 }, { -34332, 10, -4 }, { -32197, 10, -4 }, { -42345, 10, -4 }, { -2576, 10, -4 }, { -37708, 10, -4 }, { -35611, 10, -4 }, { 19536, 10, -4 }, { 33425, 10, -4 }, { 2369, 10, -4 }, { 24627, 10, -4 }, { 43542, 10, -4 }, { 16152, 10, -4 }, { 56832, 10, -4 }, { 67651, 10, -4 }, { 12135, 10, -4 }, { -11572, 10, -4 }, { -14281, 10, -4 }, { 12563, 10, -4 }, { -3578, 10, -4 }, { 7944, 10, -4 }, { 20061, 10, -4 }, { -35057, 10, -4 }, { 14274, 10, -4 }, { 2535, 10, -4 }, { 8584, 10, -4 }, { 24528, 10, -4 }, { -21854, 10, -4 }, { -39372, 10, -4 }, { -22818, 10, -4 }, { -41301, 10, -4 }, { -52597, 10, -4 }, { -2367, 10, -3 }, { -45615, 10, -4 }, { -29948, 10, -4 }, { -28656, 10, -4 }, { -42926, 10, -4 }, { 26394, 10, -4 }, { -4757, 10, -4 }, { 35333, 10, -4 }, { 39804, 10, -4 }, { 44918, 10, -4 }, { -47184, 10, -4 }, { 60375, 10, -4 }, { 55581, 10, -4 }, { 69526, 10, -4 }, { 77017, 10, -4 }, { 64722, 10, -4 }, { 512, 10, -3 }, { 702, 10, -3 }, { 17969, 10, -4 } }, z { { 11138, 10, -4 }, { -15696, 10, -4 }, { 15908, 10, -4 }, { 5334, 10, -4 }, { -921, 10, -4 }, { 821, 10, -4 }, { -982, 10, -4 }, { -2675, 10, -4 }, { -7397, 10, -4 }, { -1767, 10, -4 }, { 11272, 10, -4 }, { -13099, 10, -4 }, { -296, 10, -3 }, { -2048, 10, -4 }, { 11018, 10, -4 }, { -12748, 10, -4 }, { 6464, 10, -4 }, { 209, 10, -4 }, { 5823, 10, -4 }, { -6687, 10, -4 }, { 1198, 10, -3 }, { 463, 10, -4 }, { 1712, 10, -4 }, { -16292, 10, -4 }, { 1997, 10, -4 }, { 4395, 10, -4 }, { 2116, 10, -4 }, { 367, 10, -3 }, { -6721, 10, -4 }, { 3681, 10, -4 }, { -1291, 10, -4 }, { -11971, 10, -4 }, { 5254, 10, -4 }, { -5935, 10, -4 }, { -18173, 10, -4 }, { 15245, 10, -4 }, { 18436, 10, -4 }, { -23216, 10, -4 }, { -11276, 10, -4 }, { 52, 10, -2 }, { 20922, 10, -4 }, { 8792, 10, -4 }, { -15695, 10, -4 }, { -20004, 10, -4 }, { 11866, 10, -4 }, { -13957, 10, -4 }, { -1184, 10, -3 }, { 22465, 10, -4 }, { 10278, 10, -4 }, { -952, 10, -4 }, { -2963, 10, -4 }, { 551, 10, -3 }, { -24754, 10, -4 }, { -18083, 10, -4 }, { 22, 10, -2 }, { 2164, 10, -4 }, { 5005, 10, -4 }, { -14246, 10, -4 }, { -11336, 10, -4 }, { -24232, 10, -4 }, { 6688, 10, -4 }, { 3206, 10, -4 }, { -16388, 10, -4 }, { -7624, 10, -4 }, { -19977, 10, -4 }, { 13646, 10, -4 }, { -4391, 10, -4 }, { 6622, 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 "0454FBDC00000001" }, { 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 { 828787, 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 { 66148, 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 { "10006869 2 18265600156004979378", "102385 1 18339928104067961950", "1100329 8 17978228262327475282", "12788726 201 18190165966000007866", "13004483 165 17978224186370999016", "13140716 1 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26 17975377306333866930", "5104073 3 18339630262051645952", "5171179 24 18199489700345642566", "6004065 56 17110717870558010825", "79837 15 18410291372151286921", "9777508 108 18338519638430630561", "9896288 288 18408599284523972538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6407, 10, -1 }, { 105, 10, -1 }, { 916, 10, -2 }, { 122, 10, -2 }, { 1655, 10, -2 }, { 1094, 10, -2 }, { -14, 10, -2 }, { 258, 10, -2 }, { 255, 10, -2 }, { -1652, 10, -2 }, { -159, 10, -2 }, { -63, 10, -2 }, { -19, 10, -2 }, { 226, 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 { 137236, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3522, 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 { 1, 43, 46, 49, 40, 24, 10, 33, 23, 8, 9, 54, 41, 47, 22, 19, 20, 45, 27, 37, 48, 16, 6, 38, 42, 44, 12, 26, 35, 11, 36, 17, 31, 18, 21, 53, 34, 13, 50, 30, 25, 15, 29, 7, 51, 5, 39, 28, 3, 32, 14, 52, 4, 2 } } } } }, 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 -0.57", "10 -0.18", "13 0.48", "14 -0.33", "15 0.3", "16 0.3", "17 0.05", "19 0.58", "2 -0.68", "22 -0.15", "24 0.28", "25 -0.15", "26 0.57", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.57", "30 0.08", "33 0.28", "4 -0.36", "5 -0.66", "50 0.27", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "60 0.4", "7 0.03", "8 0.18", "9 0.3" } }, { 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 { 94, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "4 17 20 21 23 rings", "5 7 10 14 18 22 rings", "6 18 22 25 27 28 30 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 33, 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 1 } } }