PC-Compounds ::= { { id { id cid 70239876 }, 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, 64, 65, 66, 67 }, element { o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 17, 17, 17, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 14, 30, 32, 29, 35, 12, 13, 14, 14, 17, 48, 18, 19, 18, 21, 19, 23, 52, 10, 12, 15, 39, 11, 40, 41, 13, 42, 43, 44, 45, 46, 47, 16, 18, 49, 50, 51, 20, 21, 22, 24, 25, 53, 27, 28, 26, 54, 26, 55, 56, 29, 57, 31, 58, 30, 31, 59, 33, 34, 36, 60, 37, 61, 62, 63, 64, 38, 65, 38, 66, 67 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 15, bottom 12, below 39, parity counterclockwise, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -68731, 10, -4 }, { 50838, 10, -4 }, { 27189, 10, -4 }, { -56822, 10, -4 }, { -64145, 10, -4 }, { -7747, 10, -4 }, { -28533, 10, -4 }, { 12725, 10, -4 }, { -41646, 10, -4 }, { -345, 10, -2 }, { -35842, 10, -4 }, { -56069, 10, -4 }, { -50416, 10, -4 }, { -63573, 10, -4 }, { -34259, 10, -4 }, { -28255, 10, -4 }, { -70772, 10, -4 }, { -21106, 10, -4 }, { -1399, 10, -4 }, { -7883, 10, -4 }, { -21878, 10, -4 }, { -1032, 10, -4 }, { 22333, 10, -4 }, { -28719, 10, -4 }, { -8119, 10, -4 }, { -21979, 10, -4 }, { 20016, 10, -4 }, { 342, 10, -2 }, { 29567, 10, -4 }, { 41433, 10, -4 }, { 43749, 10, -4 }, { 63418, 10, -4 }, { 64713, 10, -4 }, { 74799, 10, -4 }, { 14813, 10, -4 }, { 77388, 10, -4 }, { 87473, 10, -4 }, { 88769, 10, -4 }, { -41945, 10, -4 }, { -38888, 10, -4 }, { -2388, 10, -3 }, { -30038, 10, -4 }, { -31563, 10, -4 }, { -61907, 10, -4 }, { -60878, 10, -4 }, { -56091, 10, -4 }, { -50709, 10, -4 }, { -60812, 10, -4 }, { -81574, 10, -4 }, { -67647, 10, -4 }, { -68121, 10, -4 }, { 16306, 10, -4 }, { 979, 10, -3 }, { -3957, 10, -3 }, { -2865, 10, -4 }, { -27588, 10, -4 }, { 10739, 10, -4 }, { 36122, 10, -4 }, { 52891, 10, -4 }, { 56028, 10, -4 }, { 73847, 10, -4 }, { 6245, 10, -4 }, { 14145, 10, -4 }, { 1458, 10, -3 }, { 784, 10, -2 }, { 96334, 10, -4 }, { 98637, 10, -4 } }, y { { -4575, 10, -4 }, { -18348, 10, -4 }, { -20095, 10, -4 }, { -24273, 10, -4 }, { -17324, 10, -4 }, { 10559, 10, -4 }, { 21334, 10, -4 }, { 21895, 10, -4 }, { -22913, 10, -4 }, { -35531, 10, -4 }, { -3732, 10, -3 }, { -22408, 10, -4 }, { -36562, 10, -4 }, { -14702, 10, -4 }, { -10739, 10, -4 }, { -824, 10, -4 }, { -8412, 10, -4 }, { 10986, 10, -4 }, { 21862, 10, -4 }, { 33235, 10, -4 }, { 32466, 10, -4 }, { 44928, 10, -4 }, { 1171, 10, -3 }, { 43653, 10, -4 }, { 55958, 10, -4 }, { 55318, 10, -4 }, { 712, 10, -4 }, { 12588, 10, -4 }, { -9408, 10, -4 }, { -853, 10, -3 }, { 2468, 10, -4 }, { -14804, 10, -4 }, { -6552, 10, -4 }, { -19501, 10, -4 }, { -20219, 10, -4 }, { -2997, 10, -4 }, { -15944, 10, -4 }, { -7691, 10, -4 }, { -23253, 10, -4 }, { -44287, 10, -4 }, { -35341, 10, -4 }, { -29557, 10, -4 }, { -46968, 10, -4 }, { -30541, 10, -4 }, { -13029, 10, -4 }, { -44984, 10, -4 }, { -37558, 10, -4 }, { -2603, 10, -3 }, { -9726, 10, -4 }, { -1096, 10, -3 }, { 1952, 10, -4 }, { 30392, 10, -4 }, { 45726, 10, -4 }, { 43408, 10, -4 }, { 65001, 10, -4 }, { 63882, 10, -4 }, { 555, 10, -4 }, { 21088, 10, -4 }, { 3259, 10, -4 }, { -2897, 10, -4 }, { -25932, 10, -4 }, { -20603, 10, -4 }, { -11909, 10, -4 }, { -29445, 10, -4 }, { 3395, 10, -4 }, { -19601, 10, -4 }, { -4929, 10, -4 } }, z { { -3185, 10, -4 }, { 3676, 10, -4 }, { -10833, 10, -4 }, { -259, 10, -4 }, { -21671, 10, -4 }, { 9971, 10, -4 }, { 4267, 10, -4 }, { 7506, 10, -4 }, { 19465, 10, -4 }, { 14462, 10, -4 }, { -667, 10, -4 }, { 14291, 10, -4 }, { -5183, 10, -4 }, { -8038, 10, -4 }, { 15597, 10, -4 }, { 1245, 10, -3 }, { -30932, 10, -4 }, { 8699, 10, -4 }, { 6337, 10, -4 }, { 1606, 10, -4 }, { 722, 10, -4 }, { -213, 10, -3 }, { 6519, 10, -4 }, { -397, 10, -3 }, { -6785, 10, -4 }, { -7706, 10, -4 }, { -1741, 10, -4 }, { 13798, 10, -4 }, { -2725, 10, -4 }, { 4554, 10, -4 }, { 12816, 10, -4 }, { -885, 10, -4 }, { -12057, 10, -4 }, { 5673, 10, -4 }, { -17924, 10, -4 }, { -16668, 10, -4 }, { 1061, 10, -4 }, { -1011, 10, -3 }, { 30431, 10, -4 }, { 19421, 10, -4 }, { 17202, 10, -4 }, { -5804, 10, -4 }, { -3619, 10, -4 }, { 18782, 10, -4 }, { 17279, 10, -4 }, { -1042, 10, -4 }, { -16017, 10, -4 }, { -25546, 10, -4 }, { -2991, 10, -3 }, { -41084, 10, -4 }, { -2868, 10, -3 }, { 11781, 10, -4 }, { -161, 10, -3 }, { -4787, 10, -4 }, { -9699, 10, -4 }, { -11334, 10, -4 }, { -735, 10, -3 }, { 20296, 10, -4 }, { 18639, 10, -4 }, { -17466, 10, -4 }, { 14378, 10, -4 }, { -11108, 10, -4 }, { -25028, 10, -4 }, { -23818, 10, -4 }, { -25391, 10, -4 }, { 6167, 10, -4 }, { -13706, 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 "042FC68400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123828, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61074, 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 { "10483366 6 18336816508632217291", "10815517 723 17703787067821631206", "11062273 19 18046906266559143373", "11297750 10 18413102883671776048", "13690498 29 18335708225953554376", "13782708 43 18131636686221659266", "14117953 113 18272090513441272223", "14659021 117 18337955584887054181", "15324884 4 17985799637283863488", "15361156 5 18187944871055292664", "15392192 29 18340781394363623419", "15400415 2 17615406961971930736", "15876981 60 18041857129191741564", "16989713 51 18413394220341141070", "21133410 32 15287070469745110554", "3388396 114 18337380557491514495", "4280585 95 18411704305054765531", "4339292 15 18343297047177880378", "46939830 39 18041279984122863885", "508180 173 14707213252877271046", "5969126 39 18411136917993808905", "613672 6 18263913505351788803", "6201460 15 17054691623667527423", "6700243 42 17911279111397687060" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73951, 10, -2 }, { 2216, 10, -2 }, { 676, 10, -2 }, { 182, 10, -2 }, { 3213, 10, -2 }, { 1052, 10, -2 }, { -84, 10, -2 }, { -2461, 10, -2 }, { -875, 10, -2 }, { -1051, 10, -2 }, { -75, 10, -2 }, { -241, 10, -2 }, { -108, 10, -2 }, { 89, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1607476, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3982, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 132, 61, 18, 200, 173, 51, 154, 160, 206, 151, 165, 134, 171, 207, 64, 107, 195, 158, 180, 67, 46, 100, 170, 213, 63, 72, 149, 167, 176, 133, 89, 196, 203, 172, 192, 150, 38, 156, 86, 201, 202, 162, 204, 48, 122, 131, 115, 185, 42, 17, 183, 94, 102, 182, 130, 13, 56, 110, 157, 199, 116, 60, 153, 189, 210, 16, 120, 136, 152, 104, 143, 92, 127, 71, 163, 57, 188, 65, 140, 135, 82, 178, 211, 209, 124, 95, 142, 148, 191, 41, 14, 81, 166, 194, 145, 49, 25, 164, 111, 12, 105, 169, 129, 99, 75, 19, 45, 74, 197, 119, 159, 27, 179, 147, 118, 174, 30, 70, 91, 40, 103, 205, 98, 10, 97, 184, 113, 96, 8, 108, 177, 58, 208, 73, 155, 112, 109, 144, 93, 15, 190, 9, 114, 106, 175, 101, 54, 79, 121, 22, 26, 66, 36, 20, 141, 83, 28, 37, 146, 126, 212, 90, 24, 117, 125, 47, 59, 62, 168, 193, 85, 32, 161, 186, 52, 4, 80, 33, 1, 187, 87, 88, 7, 138, 198, 139, 68, 69, 21, 29, 44, 181, 50, 137, 39, 3, 55, 23, 5, 31, 77, 35, 123, 76, 53, 78, 43, 128, 34, 84, 11, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "12 0.3", "13 0.3", "14 0.69", "15 -0.2", "16 -0.07", "17 0.3", "18 0.69", "19 0.41", "2 -0.17", "21 0.31", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.08", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.66", "48 0.37", "5 -0.73", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.62", "8 -0.6", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 8 donor", "3 6 7 18 cation", "3 6 8 19 cation", "6 20 21 22 24 25 26 rings", "6 23 27 28 29 30 31 rings", "6 32 33 34 36 37 38 rings", "6 4 9 10 11 12 13 rings", "6 6 7 18 19 20 21 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }