PC-Compounds ::= { { id { id cid 71386556 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 13, 20, 13, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 11, 13, 31, 10, 32, 33, 12, 34, 35, 14, 15, 16, 36, 37, 17, 38, 18, 39, 40, 41, 42, 19, 43, 19, 44, 45, 46, 47, 48 }, 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, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 13, below 31, 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 }, conformers { { x { { -31837, 10, -4 }, { -44951, 10, -4 }, { 15249, 10, -4 }, { 2036, 10, -4 }, { 27111, 10, -4 }, { -10284, 10, -4 }, { 40314, 10, -4 }, { -2373, 10, -3 }, { 52188, 10, -4 }, { 65707, 10, -4 }, { -27339, 10, -4 }, { 77594, 10, -4 }, { -34897, 10, -4 }, { -34231, 10, -4 }, { -2375, 10, -3 }, { 90769, 10, -4 }, { -37533, 10, -4 }, { -2705, 10, -3 }, { -33942, 10, -4 }, { -41423, 10, -4 }, { 16523, 10, -4 }, { 14948, 10, -4 }, { 1058, 10, -4 }, { 2411, 10, -4 }, { 25725, 10, -4 }, { 27487, 10, -4 }, { -10629, 10, -4 }, { -8587, 10, -4 }, { 40034, 10, -4 }, { 41636, 10, -4 }, { -22981, 10, -4 }, { 50893, 10, -4 }, { 52266, 10, -4 }, { 65701, 10, -4 }, { 6692, 10, -3 }, { 76575, 10, -4 }, { 777, 10, -2 }, { -37104, 10, -4 }, { -18602, 10, -4 }, { 91091, 10, -4 }, { 92218, 10, -4 }, { 99139, 10, -4 }, { -42906, 10, -4 }, { -24306, 10, -4 }, { -36525, 10, -4 }, { -37792, 10, -4 }, { -51064, 10, -4 }, { -42465, 10, -4 } }, y { { 29046, 10, -4 }, { 12264, 10, -4 }, { 8444, 10, -4 }, { 3589, 10, -4 }, { 629, 10, -4 }, { 11046, 10, -4 }, { 524, 10, -3 }, { 6944, 10, -4 }, { -2367, 10, -4 }, { 2077, 10, -4 }, { -7636, 10, -4 }, { -5347, 10, -4 }, { 16066, 10, -4 }, { -14913, 10, -4 }, { -1371, 10, -3 }, { -486, 10, -4 }, { -28264, 10, -4 }, { -27059, 10, -4 }, { -34337, 10, -4 }, { 38777, 10, -4 }, { 19135, 10, -4 }, { 7272, 10, -4 }, { -7146, 10, -4 }, { 4768, 10, -4 }, { -10086, 10, -4 }, { 1972, 10, -4 }, { 10425, 10, -4 }, { 21708, 10, -4 }, { 3707, 10, -4 }, { 15989, 10, -4 }, { 8386, 10, -4 }, { -13107, 10, -4 }, { -1001, 10, -4 }, { 582, 10, -4 }, { 12848, 10, -4 }, { -16109, 10, -4 }, { -3874, 10, -4 }, { -10294, 10, -4 }, { -8363, 10, -4 }, { -21, 10, -2 }, { 10191, 10, -4 }, { -5919, 10, -4 }, { -33929, 10, -4 }, { -31778, 10, -4 }, { -44728, 10, -4 }, { 48653, 10, -4 }, { 36975, 10, -4 }, { 38547, 10, -4 } }, z { { 2737, 10, -4 }, { -6092, 10, -4 }, { -2355, 10, -4 }, { 364, 10, -3 }, { 3345, 10, -4 }, { -1696, 10, -4 }, { -2873, 10, -4 }, { 4657, 10, -4 }, { 3068, 10, -4 }, { -2587, 10, -4 }, { 2114, 10, -4 }, { 3529, 10, -4 }, { -226, 10, -4 }, { 11815, 10, -4 }, { -9919, 10, -4 }, { -2317, 10, -4 }, { 9484, 10, -4 }, { -1225, 10, -3 }, { -2549, 10, -4 }, { -1526, 10, -4 }, { -276, 10, -4 }, { -13255, 10, -4 }, { 1691, 10, -4 }, { 14544, 10, -4 }, { 1452, 10, -4 }, { 14224, 10, -4 }, { -12638, 10, -4 }, { 342, 10, -4 }, { -13727, 10, -4 }, { -115, 10, -3 }, { 15525, 10, -4 }, { 1238, 10, -4 }, { 13954, 10, -4 }, { -13456, 10, -4 }, { -881, 10, -4 }, { 1716, 10, -4 }, { 1439, 10, -3 }, { 21222, 10, -4 }, { -17826, 10, -4 }, { -1314, 10, -3 }, { -385, 10, -4 }, { 2178, 10, -4 }, { 17034, 10, -4 }, { -2164, 10, -3 }, { -4371, 10, -4 }, { 1442, 10, -4 }, { 3324, 10, -4 }, { -12416, 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 "044145BC00000001" }, { 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 { 272618, 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 { 15223, 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 18122344838189184763", "11315181 36 18260268564281936388", "11545043 162 18201715180878215104", "11809386 21 18334289894445138994", "12091667 2 17988922267512131900", "12616971 3 16950574268265781164", "13288520 33 18336266829252294226", "13583140 156 17846775222071031692", "14844126 61 18411419548649246259", "15042514 8 18337957900322585891", "17093844 174 18342733014644449584", "17492 89 18192993952829783756", "17780758 139 18409165523952408596", "17844677 252 18340209686988079816", "18927931 339 18412547647426357086", "21426921 1 18410575106491453793", "21709351 56 18113615712170033604", "220451 1 17967812709653185520", "23081809 10 17894634764932885124", "23402539 116 18040435495332704316", "23559900 14 18270389598585376608", "397830 11 17845361315222632280", "4073 2 18409170987842249706", "4409770 3 18411979166208705413", "44802255 64 17458897142402795495", "4938544 92 18410291389615927796", "531348 171 18410856534413662290", "5364581 5 18127395955768087496", "559249 180 18335417963104354151", "58260988 114 16733848474679098433", "6327066 14 18118116970961931605", "77188 2 17977948218233542509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39985, 10, -2 }, { 1884, 10, -2 }, { 367, 10, -2 }, { 93, 10, -2 }, { 6226, 10, -2 }, { 67, 10, -2 }, { -2, 10, -2 }, { -136, 10, -2 }, { 5, 10, -2 }, { -1035, 10, -2 }, { -29, 10, -2 }, { -72, 10, -2 }, { -48, 10, -2 }, { 5, 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 { 783397, 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 { 24, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 64, 10, 98, 112, 90, 54, 96, 16, 48, 50, 85, 22, 37, 33, 95, 20, 5, 105, 77, 7, 102, 15, 83, 38, 34, 76, 3, 53, 59, 57, 106, 82, 78, 30, 94, 60, 100, 21, 39, 88, 31, 107, 69, 8, 68, 66, 24, 111, 18, 2, 13, 49, 62, 75, 27, 32, 89, 29, 47, 87, 79, 109, 35, 71, 44, 23, 81, 11, 36, 25, 6, 58, 70, 41, 101, 61, 97, 19, 80, 42, 103, 40, 45, 63, 73, 9, 17, 93, 51, 72, 67, 4, 46, 84, 92, 26, 99, 55, 110, 52, 56, 74, 86, 113, 43, 12, 28, 104, 14, 65, 91, 108 } } } } }, 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 { "16", "1 -0.43", "11 -0.14", "13 0.66", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.28", "38 0.15", "39 0.15", "43 0.15", "44 0.15", "45 0.15", "8 0.2" } }, { 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 { 11, 10, 0 } }, { 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 { "3", "1 16 hydrophobe", "1 2 acceptor", "6 11 14 15 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }