PC-Compounds ::= { { id { id cid 57825417 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 21, 23, 12, 13, 16, 11, 16, 11, 18, 6, 7, 11, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 14, 35, 36, 15, 37, 38, 15, 39, 40, 41, 42, 17, 18, 19, 20, 21, 43, 22, 44, 22, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 48268, 10, -4 }, { 7666, 10, -4 }, { -10266, 10, -4 }, { -6427, 10, -4 }, { -29252, 10, -4 }, { -35934, 10, -4 }, { -35972, 10, -4 }, { -50994, 10, -4 }, { -51032, 10, -4 }, { -57614, 10, -4 }, { -14267, 10, -4 }, { 10359, 10, -4 }, { 10411, 10, -4 }, { 12146, 10, -4 }, { 17941, 10, -4 }, { 3088, 10, -4 }, { 12261, 10, -4 }, { 6858, 10, -4 }, { 26169, 10, -4 }, { 15729, 10, -4 }, { 34801, 10, -4 }, { 29573, 10, -4 }, { 5649, 10, -3 }, { -30799, 10, -4 }, { -34141, 10, -4 }, { -31478, 10, -4 }, { -31544, 10, -4 }, { -34181, 10, -4 }, { -55531, 10, -4 }, { -52857, 10, -4 }, { -52899, 10, -4 }, { -55596, 10, -4 }, { -56977, 10, -4 }, { -68264, 10, -4 }, { 2108, 10, -4 }, { 19523, 10, -4 }, { 16436, 10, -4 }, { 976, 10, -4 }, { 1859, 10, -3 }, { 2399, 10, -4 }, { 16674, 10, -4 }, { 28658, 10, -4 }, { 30501, 10, -4 }, { 11878, 10, -4 }, { 35649, 10, -4 }, { 55062, 10, -4 }, { 5504, 10, -3 }, { 66903, 10, -4 } }, y { { -10044, 10, -4 }, { 20386, 10, -4 }, { 5674, 10, -4 }, { -18114, 10, -4 }, { -9558, 10, -4 }, { -4013, 10, -4 }, { -3945, 10, -4 }, { -6581, 10, -4 }, { -6511, 10, -4 }, { -1083, 10, -4 }, { -7142, 10, -4 }, { 28146, 10, -4 }, { 28107, 10, -4 }, { 42409, 10, -4 }, { 40359, 10, -4 }, { 7385, 10, -4 }, { -3085, 10, -4 }, { -16049, 10, -4 }, { -1046, 10, -4 }, { -26786, 10, -4 }, { -11956, 10, -4 }, { -24841, 10, -4 }, { -21711, 10, -4 }, { -20445, 10, -4 }, { 6785, 10, -4 }, { -8617, 10, -4 }, { -8502, 10, -4 }, { 6858, 10, -4 }, { -1981, 10, -4 }, { -17369, 10, -4 }, { -17295, 10, -4 }, { -1861, 10, -4 }, { 9868, 10, -4 }, { -3663, 10, -4 }, { 2757, 10, -3 }, { 24586, 10, -4 }, { 22526, 10, -4 }, { 31036, 10, -4 }, { 48421, 10, -4 }, { 47385, 10, -4 }, { 4907, 10, -3 }, { 3814, 10, -3 }, { 8923, 10, -4 }, { -36968, 10, -4 }, { -33826, 10, -4 }, { -27661, 10, -4 }, { -27626, 10, -4 }, { -18327, 10, -4 } }, z { { -111, 10, -4 }, { 28, 10, -4 }, { 38, 10, -4 }, { -24, 10, -4 }, { 39, 10, -4 }, { 12744, 10, -4 }, { -12614, 10, -4 }, { 12707, 10, -4 }, { -12545, 10, -4 }, { 107, 10, -4 }, { 15, 10, -4 }, { -12051, 10, -4 }, { 12122, 10, -4 }, { -6896, 10, -4 }, { 6991, 10, -4 }, { 17, 10, -4 }, { -27, 10, -4 }, { -45, 10, -4 }, { -53, 10, -4 }, { -87, 10, -4 }, { -97, 10, -4 }, { -113, 10, -4 }, { -144, 10, -4 }, { 12, 10, -4 }, { 13584, 10, -4 }, { 21648, 10, -4 }, { -21558, 10, -4 }, { -13403, 10, -4 }, { 21558, 10, -4 }, { 13404, 10, -4 }, { -13297, 10, -4 }, { -21356, 10, -4 }, { 136, 10, -4 }, { 115, 10, -4 }, { -19227, 10, -4 }, { -16883, 10, -4 }, { 19363, 10, -4 }, { 1686, 10, -3 }, { -13369, 10, -4 }, { -6174, 10, -4 }, { 13477, 10, -4 }, { 6269, 10, -4 }, { -14, 10, -4 }, { -101, 10, -4 }, { -145, 10, -4 }, { 8941, 10, -4 }, { -9247, 10, -4 }, { -15, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372588900000001" }, { 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 { 806173, 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 { 35703, 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 18338797789203367846", "10688039 33 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-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 { 974855, 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 { 2487, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 4, 5, 6, 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 { "18", "1 -0.36", "11 0.48", "12 0.37", "13 0.37", "16 0.41", "18 0.31", "19 -0.15", "2 -0.84", "20 -0.15", "21 0.08", "22 -0.15", "23 0.28", "3 -0.62", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "5 0.14" } }, { 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 { 52, 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 { "7", "1 1 acceptor", "3 2 3 16 cation", "3 3 4 11 cation", "5 2 12 13 14 15 rings", "6 17 18 19 20 21 22 rings", "6 3 4 11 16 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }