PC-Compounds ::= { { id { id cid 58900164 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 17, 18, 6, 7, 10, 8, 9, 11, 16, 17, 42, 17, 21, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 12, 13, 35, 36, 37, 14, 38, 15, 39, 16, 40, 16, 41, 19, 21, 20, 23, 22, 43, 44, 24, 26, 25, 45, 25, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 28669, 10, -4 }, { -49867, 10, -4 }, { -78175, 10, -4 }, { 5365, 10, -4 }, { 16708, 10, -4 }, { -55612, 10, -4 }, { -58844, 10, -4 }, { -69132, 10, -4 }, { -72267, 10, -4 }, { -36064, 10, -4 }, { -91235, 10, -4 }, { -27199, 10, -4 }, { -31168, 10, -4 }, { -1344, 10, -3 }, { -17408, 10, -4 }, { -8544, 10, -4 }, { 1648, 10, -3 }, { 37417, 10, -4 }, { 5134, 10, -3 }, { 60959, 10, -4 }, { 30119, 10, -4 }, { 74517, 10, -4 }, { 55279, 10, -4 }, { 78456, 10, -4 }, { 68837, 10, -4 }, { 84809, 10, -4 }, { -49057, 10, -4 }, { -56816, 10, -4 }, { -605, 10, -2 }, { -54477, 10, -4 }, { -67606, 10, -4 }, { -73512, 10, -4 }, { -7899, 10, -3 }, { -70846, 10, -4 }, { -95801, 10, -4 }, { -90579, 10, -4 }, { -98094, 10, -4 }, { -3082, 10, -3 }, { -37773, 10, -4 }, { -6972, 10, -4 }, { -13734, 10, -4 }, { 7643, 10, -4 }, { 58059, 10, -4 }, { 33653, 10, -4 }, { 4808, 10, -3 }, { 88986, 10, -4 }, { 71908, 10, -4 }, { 86794, 10, -4 }, { 81467, 10, -4 }, { 94209, 10, -4 } }, y { { 6943, 10, -4 }, { 395, 10, -4 }, { -3027, 10, -4 }, { 9525, 10, -4 }, { -12123, 10, -4 }, { -842, 10, -3 }, { 10745, 10, -4 }, { -1391, 10, -3 }, { 4641, 10, -4 }, { 2676, 10, -4 }, { -8354, 10, -4 }, { -8025, 10, -4 }, { 15651, 10, -4 }, { -575, 10, -3 }, { 17925, 10, -4 }, { 7224, 10, -4 }, { 927, 10, -4 }, { -3431, 10, -4 }, { -94, 10, -4 }, { -10131, 10, -4 }, { -1498, 10, -3 }, { -6877, 10, -4 }, { 132, 10, -2 }, { 6417, 10, -4 }, { 16454, 10, -4 }, { -17603, 10, -4 }, { -16925, 10, -4 }, { -278, 10, -3 }, { 18454, 10, -4 }, { 15583, 10, -4 }, { -20887, 10, -4 }, { -19623, 10, -4 }, { 12799, 10, -4 }, { -174, 10, -3 }, { -1377, 10, -3 }, { -15154, 10, -4 }, { -208, 10, -4 }, { -18187, 10, -4 }, { 24201, 10, -4 }, { -14381, 10, -4 }, { 28084, 10, -4 }, { 19381, 10, -4 }, { -20547, 10, -4 }, { -25121, 10, -4 }, { 21293, 10, -4 }, { 9085, 10, -4 }, { 26802, 10, -4 }, { -22031, 10, -4 }, { -25494, 10, -4 }, { -13669, 10, -4 } }, z { { 7, 10, -2 }, { -16, 10, -3 }, { 1548, 10, -4 }, { 961, 10, -4 }, { -152, 10, -3 }, { 10081, 10, -4 }, { -5381, 10, -4 }, { 5468, 10, -4 }, { -9487, 10, -4 }, { 119, 10, -4 }, { -2319, 10, -4 }, { -1111, 10, -4 }, { 1625, 10, -4 }, { -831, 10, -4 }, { 1908, 10, -4 }, { 679, 10, -4 }, { -17, 10, -4 }, { -477, 10, -4 }, { -61, 10, -4 }, { -1198, 10, -4 }, { -1823, 10, -4 }, { -796, 10, -4 }, { 1478, 10, -4 }, { 742, 10, -4 }, { 1882, 10, -4 }, { -2009, 10, -4 }, { 12276, 10, -4 }, { 19421, 10, -4 }, { 2255, 10, -4 }, { -14208, 10, -4 }, { -2877, 10, -4 }, { 13742, 10, -4 }, { -12412, 10, -4 }, { -18315, 10, -4 }, { 6039, 10, -4 }, { -1089, 10, -3 }, { -4898, 10, -4 }, { -244, 10, -3 }, { 2752, 10, -4 }, { -1858, 10, -4 }, { 3121, 10, -4 }, { 2104, 10, -4 }, { -2385, 10, -4 }, { -2984, 10, -4 }, { 2397, 10, -4 }, { 109, 10, -3 }, { 3086, 10, -4 }, { 7802, 10, -4 }, { -8832, 10, -4 }, { -6027, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0382BEC400000001" }, { 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 { 814993, 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 { 40601, 10, -3 } }, { urn { label "Fingerprint", name "Shape", 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18413388739619850036", "5283156 175 18335140890616801988", "5758199 1 14189577433516798405", "59682541 35 18343582979359681090", "6081469 158 17967247577360505820", "6691757 9 15841556310744405087", "67123 10 18409448102435053277", "8209 1 18334857220753476013" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50927, 10, -2 }, { 2945, 10, -2 }, { 165, 10, -2 }, { 72, 10, -2 }, { 345, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { -628, 10, -2 }, { 117, 10, -2 }, { -111, 10, -2 }, { -5, 10, -2 }, { 61, 10, -2 }, { -2, 10, -2 }, { 91, 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 { 110231, 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 { 2804, 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, 8, 92, 62, 33, 119, 20, 16, 131, 39, 35, 54, 78, 100, 9, 109, 4, 106, 116, 104, 5, 93, 64, 102, 53, 130, 25, 17, 135, 84, 22, 12, 71, 13, 124, 117, 31, 60, 55, 67, 14, 68, 28, 65, 49, 77, 69, 59, 50, 112, 83, 30, 40, 133, 26, 94, 86, 134, 97, 85, 75, 81, 82, 110, 129, 45, 118, 57, 6, 10, 120, 2, 48, 125, 15, 47, 87, 51, 21, 41, 73, 74, 3, 11, 107, 56, 27, 37, 128, 111, 7, 34, 63, 70, 108, 127, 29, 43, 32, 115, 19, 103, 36, 76, 123, 114, 89, 46, 113, 18, 38, 66, 96, 136, 122, 24, 88, 101, 91, 79, 132, 23, 58, 98, 42, 90, 52, 72, 44, 121, 105, 126, 61, 99, 80, 95 } } } } }, 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 { "36", "1 -0.28", "10 0.1", "11 0.27", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.1", "17 0.56", "18 0.09", "19 0.05", "2 -0.84", "20 -0.15", "21 0.08", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "3 -0.81", "38 0.15", "39 0.15", "4 -0.58", "40 0.15", "41 0.15", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { "8", "1 2 cation", "1 3 cation", "1 4 donor", "3 4 5 17 cation", "5 1 5 17 18 21 rings", "6 10 12 13 14 15 16 rings", "6 19 20 22 23 24 25 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 26, 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 2 } } }