PC-Compounds ::= { { id { id cid 73347807 }, 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 }, element { cl, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 33 }, aid2 { 16, 21, 31, 24, 33, 8, 9, 12, 10, 11, 13, 12, 19, 15, 19, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 16, 17, 15, 18, 20, 22, 23, 42, 21, 43, 25, 24, 44, 24, 26, 45, 26, 46, 27, 28, 47, 29, 48, 30, 49, 32, 50, 32, 51, 52, 53, 54, 55, 56, 57, 58 }, order { 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, double, single, double, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -47429, 10, -4 }, { 40114, 10, -4 }, { 5961, 10, -3 }, { -3133, 10, -4 }, { -31051, 10, -4 }, { 3516, 10, -4 }, { 26677, 10, -4 }, { -11399, 10, -4 }, { -9353, 10, -4 }, { -24664, 10, -4 }, { -22595, 10, -4 }, { 7062, 10, -4 }, { -4483, 10, -3 }, { 20117, 10, -4 }, { 29874, 10, -4 }, { -53373, 10, -4 }, { -49969, 10, -4 }, { 23574, 10, -4 }, { 13674, 10, -4 }, { 43056, 10, -4 }, { 36826, 10, -4 }, { -67057, 10, -4 }, { -63653, 10, -4 }, { 46575, 10, -4 }, { 10327, 10, -4 }, { -72198, 10, -4 }, { 19663, 10, -4 }, { -2249, 10, -4 }, { 16423, 10, -4 }, { -549, 10, -3 }, { 3979, 10, -3 }, { 3846, 10, -4 }, { 67718, 10, -4 }, { -6215, 10, -4 }, { -1329, 10, -3 }, { -11223, 10, -4 }, { -2803, 10, -4 }, { -22985, 10, -4 }, { -31197, 10, -4 }, { -27698, 10, -4 }, { -20684, 10, -4 }, { -43464, 10, -4 }, { 16131, 10, -4 }, { 50824, 10, -4 }, { -73851, 10, -4 }, { -67654, 10, -4 }, { -82851, 10, -4 }, { 29512, 10, -4 }, { -9713, 10, -4 }, { 23682, 10, -4 }, { -15275, 10, -4 }, { 42699, 10, -4 }, { 4686, 10, -3 }, { 29681, 10, -4 }, { 1322, 10, -4 }, { 77792, 10, -4 }, { 63757, 10, -4 }, { 683, 10, -2 } }, y { { 35729, 10, -4 }, { 37397, 10, -4 }, { 18119, 10, -4 }, { 11325, 10, -4 }, { 10158, 10, -4 }, { -10834, 10, -4 }, { -162, 10, -2 }, { 11076, 10, -4 }, { 18573, 10, -4 }, { 4082, 10, -4 }, { 11744, 10, -4 }, { 2144, 10, -4 }, { 8579, 10, -4 }, { 6697, 10, -4 }, { -315, 10, -3 }, { 19586, 10, -4 }, { -4322, 10, -4 }, { 20311, 10, -4 }, { -19332, 10, -4 }, { 1022, 10, -4 }, { 24199, 10, -4 }, { 17695, 10, -4 }, { -6214, 10, -4 }, { 14541, 10, -4 }, { -33321, 10, -4 }, { 4793, 10, -4 }, { -42903, 10, -4 }, { -37291, 10, -4 }, { -56458, 10, -4 }, { -50844, 10, -4 }, { 44682, 10, -4 }, { -60428, 10, -4 }, { 18847, 10, -4 }, { 6035, 10, -4 }, { 21383, 10, -4 }, { 28939, 10, -4 }, { 18938, 10, -4 }, { -6599, 10, -4 }, { 4976, 10, -4 }, { 17773, 10, -4 }, { 1859, 10, -4 }, { -13023, 10, -4 }, { 28022, 10, -4 }, { -6402, 10, -4 }, { 26165, 10, -4 }, { -16258, 10, -4 }, { 3317, 10, -4 }, { -40133, 10, -4 }, { -30073, 10, -4 }, { -63922, 10, -4 }, { -5394, 10, -3 }, { 55015, 10, -4 }, { 40431, 10, -4 }, { 44663, 10, -4 }, { -70981, 10, -4 }, { 21869, 10, -4 }, { 26295, 10, -4 }, { 9064, 10, -4 } }, z { { -1289, 10, -4 }, { -543, 10, -4 }, { 3961, 10, -4 }, { -5012, 10, -4 }, { -2268, 10, -4 }, { -2259, 10, -4 }, { 1669, 10, -4 }, { -17083, 10, -4 }, { 6103, 10, -4 }, { -14053, 10, -4 }, { 9701, 10, -4 }, { -275, 10, -3 }, { -336, 10, -4 }, { -1135, 10, -4 }, { 1121, 10, -4 }, { 287, 10, -4 }, { 975, 10, -4 }, { -1688, 10, -4 }, { -5, 10, -3 }, { 2784, 10, -4 }, { 9, 10, -4 }, { 222, 10, -3 }, { 291, 10, -3 }, { 2248, 10, -4 }, { 566, 10, -4 }, { 3532, 10, -4 }, { -3379, 10, -4 }, { 5107, 10, -4 }, { -2782, 10, -4 }, { 5704, 10, -4 }, { 11721, 10, -4 }, { 1758, 10, -4 }, { -775, 10, -3 }, { -25324, 10, -4 }, { -20332, 10, -4 }, { 3035, 10, -4 }, { 14886, 10, -4 }, { -12219, 10, -4 }, { -22816, 10, -4 }, { 17308, 10, -4 }, { 14067, 10, -4 }, { 588, 10, -4 }, { -3508, 10, -4 }, { 4558, 10, -4 }, { 273, 10, -3 }, { 3948, 10, -4 }, { 5042, 10, -4 }, { -706, 10, -3 }, { 834, 10, -3 }, { -5874, 10, -4 }, { 9258, 10, -4 }, { 9644, 10, -4 }, { 18915, 10, -4 }, { 15921, 10, -4 }, { 2222, 10, -4 }, { -476, 10, -3 }, { -14725, 10, -4 }, { -12625, 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 "045F32DF00000001" }, { 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 { 155068, 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 { 5093, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18334298699761286956", "10411042 1 17618504276951716734", "10835480 77 18336259038889176845", "11014199 57 17475514976045007650", "11062273 19 18120370961308163926", "11135926 11 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18337968869205551164", "9658208 31 18197217160371514416", "9777508 108 17979911932424817416" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64933, 10, -2 }, { 1465, 10, -2 }, { 767, 10, -2 }, { 92, 10, -2 }, { 1616, 10, -2 }, { 1359, 10, -2 }, { -16, 10, -2 }, { -1603, 10, -2 }, { 96, 10, -2 }, { -789, 10, -2 }, { 113, 10, -2 }, { 6, 10, -2 }, { -32, 10, -2 }, { 68, 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 { 142058, 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 { 353, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 39, 17, 41, 26, 33, 27, 40, 24, 32, 37, 38, 12, 18, 21, 19, 23, 6, 36, 31, 35, 5, 10, 9, 43, 16, 30, 4, 11, 20, 3, 29, 28, 15, 7, 13, 25, 14, 34, 8, 22, 42, 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 { "42", "1 -0.18", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 0.31", "16 0.18", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 -0.15", "33 0.28", "4 -0.84", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "55 0.15", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 62, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 12 cation", "3 6 7 19 cation", "6 13 16 17 22 23 26 rings", "6 14 15 18 20 21 24 rings", "6 25 27 28 29 30 32 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 15 19 rings" } } }, count { heavy-atom 33, 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 } } }