PC-Compounds ::= { { id { id cid 70946837 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17 }, aid2 { 9, 15, 8, 16, 32, 17, 33, 8, 10, 11, 7, 8, 16, 14, 18, 19, 12, 13, 12, 20, 13, 21, 22, 23, 24, 25, 26, 17, 27, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 8, right 16, rtop 3, rbottom 29, parity any, type planar } }, 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 }, conformers { { x { { 34064, 10, -4 }, { -24148, 10, -4 }, { -36595, 10, -4 }, { 6165, 10, -3 }, { -6348, 10, -4 }, { -30958, 10, -4 }, { -44473, 10, -4 }, { -2076, 10, -3 }, { 20812, 10, -4 }, { -93, 10, -3 }, { 1815, 10, -4 }, { 1265, 10, -3 }, { 15394, 10, -4 }, { -53632, 10, -4 }, { 42892, 10, -4 }, { -27928, 10, -4 }, { 56493, 10, -4 }, { -49261, 10, -4 }, { -4333, 10, -3 }, { -715, 10, -3 }, { -2317, 10, -4 }, { 16818, 10, -4 }, { 21336, 10, -4 }, { -55274, 10, -4 }, { -63383, 10, -4 }, { -49513, 10, -4 }, { 39339, 10, -4 }, { 43759, 10, -4 }, { -18476, 10, -4 }, { 63477, 10, -4 }, { 55673, 10, -4 }, { -31928, 10, -4 }, { 70339, 10, -4 } }, y { { -4554, 10, -4 }, { 20067, 10, -4 }, { -24657, 10, -4 }, { -9224, 10, -4 }, { 492, 10, -3 }, { -2657, 10, -4 }, { 445, 10, -4 }, { 8285, 10, -4 }, { -1446, 10, -4 }, { -2879, 10, -4 }, { 9537, 10, -4 }, { -6062, 10, -4 }, { 6354, 10, -4 }, { 7233, 10, -4 }, { 4873, 10, -4 }, { -14131, 10, -4 }, { 3896, 10, -4 }, { -8763, 10, -4 }, { 6812, 10, -4 }, { -6498, 10, -4 }, { 15556, 10, -4 }, { -12129, 10, -4 }, { 9912, 10, -4 }, { 883, 10, -4 }, { 9247, 10, -4 }, { 16776, 10, -4 }, { 1518, 10, -3 }, { 2429, 10, -4 }, { -16367, 10, -4 }, { 11097, 10, -4 }, { 5648, 10, -4 }, { -31634, 10, -4 }, { -9527, 10, -4 } }, z { { -921, 10, -4 }, { -1978, 10, -4 }, { 6479, 10, -4 }, { 403, 10, -4 }, { -1244, 10, -4 }, { -1006, 10, -4 }, { -6893, 10, -4 }, { -1354, 10, -4 }, { -1025, 10, -4 }, { -11462, 10, -4 }, { 9081, 10, -4 }, { -11353, 10, -4 }, { 9191, 10, -4 }, { 3197, 10, -4 }, { 5143, 10, -4 }, { 5236, 10, -4 }, { -1494, 10, -4 }, { -10443, 10, -4 }, { -1575, 10, -3 }, { -19608, 10, -4 }, { 17134, 10, -4 }, { -19346, 10, -4 }, { 17556, 10, -4 }, { 11969, 10, -4 }, { -1356, 10, -4 }, { 663, 10, -3 }, { 3926, 10, -4 }, { 15792, 10, -4 }, { 9992, 10, -4 }, { 287, 10, -3 }, { -12267, 10, -4 }, { 11403, 10, -4 }, { -3954, 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 "043A901500000001" }, { 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 { 488502, 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 { 35525, 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 { "10366900 7 18201427087019238819", "11045977 3 18341610464411041352", "11401426 45 14562529583151668372", "12236239 1 16950280693669864897", "124424 183 18272649065131332507", "13167823 11 18260263036933450210", "13288520 33 18259985976428498726", "13675066 3 18131345324367278928", "13760787 19 18187359917978800970", "13862211 1 17418087715996885974", "14251764 18 18059859459317251313", "14341114 176 18408044013565790088", "15375358 24 18201721743403574671", "17834072 33 17822014241899368948", "17834076 25 18410011031235456469", "18186145 218 13768208349735450647", "200 152 16702297954107403821", "20279233 1 18273220802661811543", "20645477 70 17131275636609074086", "20681677 155 17894347783159137915", "21682296 61 17202498697454197518", "23035841 295 18187082845306586954", "23402539 116 18186236251201660127", "23402655 69 13190324774142051207", "23557571 272 18341052917453320436", "23559900 14 18335696182754518872", "26918003 58 18343302569608647610", "5104073 3 18339642355455672536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32637, 10, -2 }, { 1185, 10, -2 }, { 146, 10, -2 }, { 96, 10, -2 }, { 972, 10, -2 }, { 36, 10, -2 }, { 7, 10, -2 }, { 106, 10, -2 }, { -66, 10, -2 }, { -149, 10, -2 }, { -28, 10, -2 }, { -11, 10, -2 }, { 9, 10, -2 }, { 65, 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 { 667083, 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 { 1877, 10, -1 } } } } }, 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, 60, 74, 59, 34, 64, 66, 41, 20, 5, 30, 55, 10, 72, 57, 37, 45, 44, 62, 32, 65, 4, 15, 23, 67, 26, 52, 38, 33, 71, 39, 19, 73, 63, 13, 3, 29, 40, 31, 8, 50, 47, 42, 56, 21, 49, 27, 43, 22, 14, 58, 6, 54, 70, 51, 68, 35, 2, 12, 18, 69, 48, 61, 7, 46, 36, 53, 25, 17, 24, 16, 9, 28, 11 } } } } }, 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 { "23", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "15 0.28", "16 -0.07", "17 0.28", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "29 0.15", "3 -0.53", "32 0.45", "33 0.4", "4 -0.68", "5 0.09", "6 -0.12", "7 0.14", "8 0.47", "9 0.08" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }