PC-Compounds ::= { { id { id cid 59213307 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 19, 27, 20, 28, 26, 29, 10, 11, 13, 13, 17, 15, 17, 8, 9, 12, 35, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 44, 45, 46, 14, 15, 16, 18, 19, 47, 21, 20, 48, 20, 22, 23, 24, 49, 25, 50, 26, 51, 26, 52, 53, 54, 55, 56, 57, 58, 30, 31, 32, 59, 33, 60, 34, 61, 34, 62, 63 }, order { 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, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 59, 60, 61, 62, 63 }, conformers { { x { { 59094, 10, -4 }, { 44853, 10, -4 }, { -56446, 10, -4 }, { 245, 10, -2 }, { 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57456, 10, -4 }, { 41883, 10, -4 }, { -5447, 10, -3 }, { -77161, 10, -4 }, { -69197, 10, -4 }, { -92018, 10, -4 }, { -88048, 10, -4 } }, y { { -17099, 10, -4 }, { -4095, 10, -3 }, { -5616, 10, -4 }, { 19008, 10, -4 }, { 697, 10, -3 }, { -17061, 10, -4 }, { 44978, 10, -4 }, { 3372, 10, -3 }, { 3893, 10, -3 }, { 24008, 10, -4 }, { 29154, 10, -4 }, { 54388, 10, -4 }, { 6674, 10, -4 }, { -5014, 10, -4 }, { -16997, 10, -4 }, { -5067, 10, -4 }, { -5076, 10, -4 }, { -28904, 10, -4 }, { -1711, 10, -3 }, { -2904, 10, -3 }, { -5225, 10, -4 }, { 559, 10, -3 }, { -16172, 10, -4 }, { 5459, 10, -4 }, { -16304, 10, -4 }, { -5488, 10, -4 }, { -442, 10, -3 }, { -47551, 10, -4 }, { -1636, 10, -4 }, { -6317, 10, -4 }, { 7049, 10, -4 }, { -2312, 10, -4 }, { 11057, 10, -4 }, { 6374, 10, -4 }, { 50802, 10, -4 }, { 28218, 10, -4 }, { 3791, 10, -3 }, { 46871, 10, -4 }, { 33654, 10, -4 }, { 15743, 10, -4 }, { 28983, 10, -4 }, { 34545, 10, -4 }, { 2439, 10, -3 }, { 49104, 10, -4 }, { 62533, 10, -4 }, { 5885, 10, -3 }, { 4455, 10, -4 }, { -38343, 10, -4 }, { 14248, 10, -4 }, { -24709, 10, -4 }, { 14113, 10, -4 }, { -24848, 10, -4 }, { -6307, 10, -4 }, { 1889, 10, -4 }, { 58, 10, -3 }, { -5684, 10, -3 }, { -41308, 10, -4 }, { -50009, 10, -4 }, { -13264, 10, -4 }, { 10727, 10, -4 }, { -5995, 10, -4 }, { 1782, 10, -3 }, { 9485, 10, -4 } }, z { { 7416, 10, -4 }, { 6809, 10, -4 }, { -12954, 10, -4 }, { -1103, 10, -4 }, { -3577, 10, -4 }, { -1799, 10, -4 }, { -1777, 10, -4 }, { -11311, 10, -4 }, { 11272, 10, -4 }, { -1382, 10, -3 }, { 8723, 10, -4 }, { 932, 10, -4 }, { -1312, 10, -4 }, { 784, 10, -4 }, { 438, 10, -4 }, { 3131, 10, -4 }, { -3684, 10, -4 }, { 2493, 10, -4 }, { 5152, 10, -4 }, { 4832, 10, -4 }, { -6057, 10, -4 }, { -2056, 10, -4 }, { -12369, 10, -4 }, { -437, 10, -3 }, { -14684, 10, -4 }, { -10684, 10, -4 }, { 758, 10, -3 }, { -4744, 10, -4 }, { -2618, 10, -4 }, { 10329, 10, -4 }, { -5158, 10, -4 }, { 20738, 10, -4 }, { 525, 10, -3 }, { 18197, 10, -4 }, { -6468, 10, -4 }, { -7078, 10, -4 }, { -20872, 10, -4 }, { 18004, 10, -4 }, { 16441, 10, -4 }, { -20017, 10, -4 }, { -19459, 10, -4 }, { 5091, 10, -4 }, { 18222, 10, -4 }, { 5632, 10, -4 }, { 7595, 10, -4 }, { -8389, 10, -4 }, { 3371, 10, -4 }, { 2289, 10, -4 }, { 293, 10, -3 }, { -15699, 10, -4 }, { -134, 10, -3 }, { -19625, 10, -4 }, { 9489, 10, -4 }, { 1577, 10, -3 }, { -2146, 10, -4 }, { -1534, 10, -4 }, { -9752, 10, -4 }, { -11676, 10, -4 }, { 1255, 10, -3 }, { -15225, 10, -4 }, { 30812, 10, -4 }, { 3272, 10, -4 }, { 26299, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038785FB00000001" }, { 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 { 1425132, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", 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value fvec { { 66715, 10, -2 }, { 2112, 10, -2 }, { 571, 10, -2 }, { 133, 10, -2 }, { 4431, 10, -2 }, { 366, 10, -2 }, { -17, 10, -2 }, { 192, 10, -2 }, { -69, 10, -1 }, { -1797, 10, -2 }, { -18, 10, -2 }, { 185, 10, -2 }, { 14, 10, -2 }, { -165, 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 { 1464491, 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 { 3588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 16, 5, 14, 13, 8, 2, 7, 9, 12, 10, 11, 4, 6, 15 } } } } }, 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 { "39", "1 -0.36", "10 0.37", "11 0.37", "13 0.41", "15 0.31", "16 -0.15", "17 0.62", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "28 0.28", "29 0.08", "3 -0.17", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.84", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.15" } }, { 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 { 72, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 4 5 13 cation", "3 5 6 17 cation", "6 14 15 16 18 19 20 rings", "6 21 22 23 24 25 26 rings", "6 29 30 31 32 33 34 rings", "6 4 7 8 9 10 11 rings", "6 5 6 13 14 15 17 rings" } } }, count { heavy-atom 34, 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 } } }