PC-Compounds ::= { { id { id cid 57867523 }, 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 { s, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 18, 19, 11, 12, 9, 10, 13, 16, 18, 40, 16, 17, 18, 21, 24, 25, 28, 49, 50, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 15, 16, 37, 17, 38, 39, 20, 21, 22, 24, 41, 23, 42, 25, 26, 43, 44, 27, 45, 28, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 26, ltop 23, lbottom 45, right 27, rtop 46, rbottom 28, parity opposite, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 14647, 10, -4 }, { -82849, 10, -4 }, { -59025, 10, -4 }, { -11572, 10, -4 }, { -25149, 10, -4 }, { 3946, 10, -4 }, { 58759, 10, -4 }, { 70012, 10, -4 }, { -62369, 10, -4 }, { -70443, 10, -4 }, { -7136, 10, -3 }, { -79011, 10, -4 }, { -47726, 10, -4 }, { -35173, 10, -4 }, { -49005, 10, -4 }, { -243, 10, -2 }, { -37512, 10, -4 }, { 1285, 10, -4 }, { 24974, 10, -4 }, { 39134, 10, -4 }, { 17533, 10, -4 }, { 46815, 10, -4 }, { 6046, 10, -3 }, { 45529, 10, -4 }, { 65899, 10, -4 }, { 68753, 10, -4 }, { 64373, 10, -4 }, { 73374, 10, -4 }, { -67609, 10, -4 }, { -53456, 10, -4 }, { -67128, 10, -4 }, { -7649, 10, -3 }, { -74825, 10, -4 }, { -65991, 10, -4 }, { -73691, 10, -4 }, { -88135, 10, -4 }, { -33926, 10, -4 }, { -58548, 10, -4 }, { -37969, 10, -4 }, { -12008, 10, -4 }, { 21505, 10, -4 }, { 42036, 10, -4 }, { 40117, 10, -4 }, { 76479, 10, -4 }, { 79441, 10, -4 }, { 53818, 10, -4 }, { 72454, 10, -4 }, { 83858, 10, -4 }, { 76562, 10, -4 }, { 60822, 10, -4 } }, y { { 649, 10, -4 }, { -1721, 10, -3 }, { -5405, 10, -4 }, { 2338, 10, -4 }, { 15889, 10, -4 }, { 1746, 10, -3 }, { 23364, 10, -4 }, { -42221, 10, -4 }, { -5302, 10, -4 }, { -7, 10, -1 }, { -1717, 10, -3 }, { -18774, 10, -4 }, { 1695, 10, -4 }, { -1562, 10, -4 }, { 12043, 10, -4 }, { 577, 10, -3 }, { 1877, 10, -3 }, { 7509, 10, -4 }, { 11846, 10, -4 }, { 11705, 10, -4 }, { 1993, 10, -3 }, { 412, 10, -4 }, { 581, 10, -4 }, { 22825, 10, -4 }, { 12199, 10, -4 }, { -11043, 10, -4 }, { -23786, 10, -4 }, { -35512, 10, -4 }, { 4064, 10, -4 }, { -5785, 10, -4 }, { -8826, 10, -4 }, { 2151, 10, -4 }, { -16485, 10, -4 }, { -26672, 10, -4 }, { -28287, 10, -4 }, { -19284, 10, -4 }, { -9689, 10, -4 }, { 15099, 10, -4 }, { 26941, 10, -4 }, { -5381, 10, -4 }, { 27867, 10, -4 }, { -8317, 10, -4 }, { 31962, 10, -4 }, { 12998, 10, -4 }, { -9147, 10, -4 }, { -26172, 10, -4 }, { -42612, 10, -4 }, { -32359, 10, -4 }, { -49876, 10, -4 }, { -46563, 10, -4 } }, z { { -8478, 10, -4 }, { -9968, 10, -4 }, { -86, 10, -3 }, { -2418, 10, -4 }, { 11711, 10, -4 }, { 7989, 10, -4 }, { -11228, 10, -4 }, { 15745, 10, -4 }, { -15167, 10, -4 }, { 8211, 10, -4 }, { -18439, 10, -4 }, { 3689, 10, -4 }, { 3331, 10, -4 }, { -1685, 10, -4 }, { 12531, 10, -4 }, { 2785, 10, -4 }, { 16363, 10, -4 }, { -178, 10, -4 }, { -598, 10, -4 }, { -3258, 10, -4 }, { 7737, 10, -4 }, { -646, 10, -4 }, { -332, 10, -3 }, { -8502, 10, -4 }, { -8558, 10, -4 }, { -707, 10, -4 }, { 686, 10, -4 }, { 323, 10, -3 }, { -17446, 10, -4 }, { -21517, 10, -4 }, { 18501, 10, -4 }, { 8039, 10, -4 }, { -28799, 10, -4 }, { -1735, 10, -3 }, { 4911, 10, -4 }, { 9715, 10, -4 }, { -8781, 10, -4 }, { 16672, 10, -4 }, { 23487, 10, -4 }, { -9041, 10, -4 }, { 13932, 10, -4 }, { 3729, 10, -4 }, { -10792, 10, -4 }, { -10883, 10, -4 }, { 51, 10, -4 }, { -323, 10, -4 }, { -5062, 10, -4 }, { 3643, 10, -4 }, { 17306, 10, -4 }, { 14921, 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 "0372FD0300000001" }, { 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 { 889502, 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 { 61241, 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 { "10066227 49 18334293154188315659", "10299344 5 18272657874067279557", "10951579 204 14996830010276424078", "11374522 174 12174179273742571362", "11386260 185 16950851400819735116", "11524674 6 13973692763011994589", "11646440 116 14979964678552876496", "11719270 70 17846503608307766678", "11973863 73 18343311345218662691", "12082328 90 18187363247353863557", "12166972 35 18270684285314408961", "12236239 1 18341620304250311736", "12539765 74 10737283524409943464", "13533116 47 18335427838331537072", "13668630 136 17749108933123458235", "13782708 43 18335140873400210908", "14026016 60 18187633700421820707", "14251757 52 9295287235974487158", "14251764 18 18272938253484574756", "15152005 1 17977100164205187162", "15183329 4 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}, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3051, 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, 28, 53, 114, 76, 46, 92, 102, 108, 20, 72, 34, 90, 85, 91, 22, 30, 69, 56, 67, 98, 82, 47, 81, 23, 54, 59, 49, 65, 50, 51, 52, 94, 118, 43, 93, 107, 103, 115, 6, 78, 84, 64, 106, 26, 29, 71, 96, 62, 45, 113, 68, 57, 75, 100, 32, 31, 86, 74, 77, 111, 104, 18, 60, 33, 17, 95, 117, 21, 87, 16, 58, 89, 101, 41, 42, 24, 63, 25, 109, 44, 80, 99, 73, 38, 11, 97, 27, 12, 61, 105, 39, 116, 4, 15, 110, 48, 55, 2, 112, 83, 88, 8, 79, 37, 14, 40, 19, 10, 66, 7, 9, 3, 70, 5, 35, 13, 36 } } } } }, 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 { "40", "1 -0.08", "10 0.37", "11 0.28", "12 0.28", "13 0.1", "14 -0.15", "15 -0.15", "16 0.41", "17 0.16", "18 0.46", "19 -0.01", "2 -0.56", "20 0.05", "21 0.08", "22 -0.15", "23 0.03", "24 0.16", "25 0.16", "26 -0.18", "27 -0.29", "28 0.41", "3 -0.84", "37 0.15", "38 0.15", "39 0.15", "4 -0.58", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.36", "5 -0.62", "50 0.36", "6 -0.57", "7 -0.62", "8 -0.99", "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 { 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 { "12", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "3 4 5 16 cation", "3 4 6 18 cation", "5 1 6 18 19 21 rings", "6 2 3 9 10 11 12 rings", "6 5 13 14 15 16 17 rings", "6 7 20 22 23 24 25 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }