PC-Compounds ::= { { id { id cid 128444 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 37, 38, 39, 39, 40, 40 }, aid2 { 17, 18, 24, 30, 74, 35, 75, 35, 41, 76, 13, 16, 18, 17, 20, 51, 19, 56, 57, 24, 28, 58, 27, 29, 61, 14, 17, 42, 15, 43, 44, 16, 45, 46, 47, 48, 19, 22, 49, 21, 24, 50, 23, 52, 53, 25, 54, 55, 26, 27, 32, 33, 29, 31, 59, 30, 35, 60, 34, 37, 62, 36, 63, 39, 64, 40, 65, 38, 66, 38, 67, 68, 69, 70, 71, 41, 72, 41, 73 }, order { double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 17, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 10, top 22, bottom 18, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 9, top 21, bottom 24, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 11, top 30, bottom 35, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 28, bottom 37, below 62, parity clockwise, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 4383, 10, -4 }, { 2871, 10, -3 }, { -3576, 10, -3 }, { -56544, 10, -4 }, { -73486, 10, -4 }, { -6257, 10, -3 }, { 18886, 10, -4 }, { 23712, 10, -4 }, { -9141, 10, -4 }, { 54456, 10, -4 }, { -39818, 10, -4 }, { 13144, 10, -4 }, { 1007, 10, -3 }, { 6126, 10, -4 }, { 14389, 10, -4 }, { 27427, 10, -4 }, { 1684, 10, -4 }, { 32207, 10, -4 }, { 46483, 10, -4 }, { -18888, 10, -4 }, { -1983, 10, -3 }, { 50695, 10, -4 }, { -6802, 10, -4 }, { -32337, 10, -4 }, { 42205, 10, -4 }, { -2174, 10, -4 }, { 2832, 10, -4 }, { -52753, 10, -4 }, { 10359, 10, -4 }, { -55864, 10, -4 }, { -7461, 10, -4 }, { 30649, 10, -4 }, { 45924, 10, -4 }, { 17898, 10, -4 }, { -63088, 10, -4 }, { -31, 10, -4 }, { -45582, 10, -4 }, { 12451, 10, -4 }, { 22814, 10, -4 }, { 3809, 10, -3 }, { 26536, 10, -4 }, { 9817, 10, -4 }, { -4598, 10, -4 }, { 918, 10, -3 }, { 15894, 10, -4 }, { 94, 10, -2 }, { 34502, 10, -4 }, { 32017, 10, -4 }, { 48347, 10, -4 }, { -15964, 10, -4 }, { -1065, 10, -3 }, { -23212, 10, -4 }, { -27546, 10, -4 }, { 50186, 10, -4 }, { 61229, 10, -4 }, { 6435, 10, -3 }, { 52282, 10, -4 }, { -36455, 10, -4 }, { 33, 10, -2 }, { -52835, 10, -4 }, { 2159, 10, -3 }, { -65762, 10, -4 }, { -17166, 10, -4 }, { 27666, 10, -4 }, { 54888, 10, -4 }, { 27622, 10, -4 }, { -4054, 10, -4 }, { -48544, 10, -4 }, { -4459, 10, -3 }, { -35758, 10, -4 }, { 18056, 10, -4 }, { 1383, 10, -3 }, { 41092, 10, -4 }, { -5885, 10, -3 }, { -80259, 10, -4 }, { 22933, 10, -4 } }, y { { 12024, 10, -4 }, { 2844, 10, -4 }, { 15861, 10, -4 }, { -1496, 10, -4 }, { 9819, 10, -4 }, { -9837, 10, -4 }, { -3252, 10, -4 }, { 23137, 10, -4 }, { 9868, 10, -4 }, { 14925, 10, -4 }, { 4892, 10, -4 }, { -26688, 10, -4 }, { 24135, 10, -4 }, { 38668, 10, -4 }, { 42645, 10, -4 }, { 35063, 10, -4 }, { 14705, 10, -4 }, { 1277, 10, -3 }, { 14199, 10, -4 }, { 786, 10, -4 }, { -12268, 10, -4 }, { 2312, 10, -4 }, { -19711, 10, -4 }, { 7977, 10, -4 }, { 822, 10, -4 }, { -29564, 10, -4 }, { -18163, 10, -4 }, { 10716, 10, -4 }, { -33778, 10, -4 }, { 11563, 10, -4 }, { -3532, 10, -3 }, { -6983, 10, -4 }, { 7259, 10, -4 }, { -43499, 10, -4 }, { 2312, 10, -4 }, { -45056, 10, -4 }, { 19765, 10, -4 }, { -49067, 10, -4 }, { -8354, 10, -4 }, { 5888, 10, -4 }, { -1918, 10, -4 }, { 21403, 10, -4 }, { 40127, 10, -4 }, { 44783, 10, -4 }, { 53448, 10, -4 }, { 39258, 10, -4 }, { 40876, 10, -4 }, { 32382, 10, -4 }, { 23337, 10, -4 }, { -1506, 10, -4 }, { 13116, 10, -4 }, { -10115, 10, -4 }, { -18742, 10, -4 }, { -7053, 10, -4 }, { 333, 10, -3 }, { 15469, 10, -4 }, { 23518, 10, -4 }, { -2311, 10, -4 }, { -11759, 10, -4 }, { 20769, 10, -4 }, { -27632, 10, -4 }, { 16104, 10, -4 }, { -3229, 10, -3 }, { -12135, 10, -4 }, { 1339, 10, -3 }, { -46618, 10, -4 }, { -4952, 10, -3 }, { 20665, 10, -4 }, { 29828, 10, -4 }, { 14923, 10, -4 }, { -56637, 10, -4 }, { -14455, 10, -4 }, { 10961, 10, -4 }, { -483, 10, -4 }, { 4344, 10, -4 }, { 1865, 10, -4 } }, z { { -4371, 10, -4 }, { 20324, 10, -4 }, { 17558, 10, -4 }, { -2595, 10, -3 }, { 6508, 10, -4 }, { 343, 10, -3 }, { -45867, 10, -4 }, { 10381, 10, -4 }, { 14453, 10, -4 }, { 21452, 10, -4 }, { -2506, 10, -4 }, { 2434, 10, -3 }, { 15399, 10, -4 }, { 13034, 10, -4 }, { 828, 10, -4 }, { 281, 10, -3 }, { 7307, 10, -4 }, { 13918, 10, -4 }, { 9277, 10, -4 }, { 8854, 10, -4 }, { 16856, 10, -4 }, { 639, 10, -4 }, { 17542, 10, -4 }, { 8771, 10, -4 }, { -11771, 10, -4 }, { 8377, 10, -4 }, { 27242, 10, -4 }, { -5263, 10, -4 }, { 12873, 10, -4 }, { -2024, 10, -3 }, { -3346, 10, -4 }, { -11428, 10, -4 }, { -23573, 10, -4 }, { 6202, 10, -4 }, { 2012, 10, -4 }, { -10123, 10, -4 }, { -27941, 10, -4 }, { -5404, 10, -4 }, { -22886, 10, -4 }, { -35033, 10, -4 }, { -34688, 10, -4 }, { 26006, 10, -4 }, { 11422, 10, -4 }, { 21612, 10, -4 }, { 47, 10, -4 }, { -833, 10, -3 }, { 8821, 10, -4 }, { -6745, 10, -4 }, { 3632, 10, -4 }, { -1467, 10, -4 }, { 23963, 10, -4 }, { 27087, 10, -4 }, { 12495, 10, -4 }, { 6373, 10, -4 }, { -2305, 10, -4 }, { 19062, 10, -4 }, { 2649, 10, -3 }, { -8835, 10, -4 }, { 3594, 10, -3 }, { -868, 10, -4 }, { 29809, 10, -4 }, { -21539, 10, -4 }, { -7172, 10, -4 }, { -2351, 10, -4 }, { -23953, 10, -4 }, { 9863, 10, -4 }, { -19178, 10, -4 }, { -3845, 10, -3 }, { -23761, 10, -4 }, { -27911, 10, -4 }, { -1083, 10, -3 }, { -22554, 10, -4 }, { -44161, 10, -4 }, { -35342, 10, -4 }, { 11024, 10, -4 }, { -53082, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001F5BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 839284, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 96579, 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 { "11285246 1 18130518525656187649", "11578080 2 17825396438377439764", "1361 2 17418098723644910780", "13636023 20 17845356804832433001", "13636023 51 13038603134550135203", "13642711 20 18342455954620066119", "15484559 13 18340486673349848539", "19315092 285 15338849620814350196", "20764821 26 18340221764346166338", "20775438 99 17774999119984514790", "3298306 158 18333448746564186107", "3388396 114 18124619504186766830", "44802255 64 16954831650192633278", "513532 50 18131067100116588674", "66674814 147 17418096507473123004", "6669772 16 18271517676050934082", "77296 10 16199882678194518241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77777, 10, -2 }, { 1212, 10, -2 }, { 555, 10, -2 }, { 356, 10, -2 }, { 2047, 10, -2 }, { 495, 10, -2 }, { -37, 10, -1 }, { -741, 10, -2 }, { -484, 10, -2 }, { -294, 10, -2 }, { 162, 10, -2 }, { -228, 10, -2 }, { -25, 10, -2 }, { 154, 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 { 1662967, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4298, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 46, 29, 47, 20, 2, 32, 16, 6, 44, 11, 41, 9, 18, 30, 8, 12, 38, 27, 19, 31, 17, 39, 34, 13, 14, 33, 35, 24, 21, 40, 15, 10, 25, 28, 4, 45, 37, 5, 26, 42, 7, 3, 23, 36, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.57", "10 -0.99", "11 -0.73", "12 0.03", "13 0.36", "16 0.3", "17 0.57", "18 0.57", "19 0.33", "2 -0.57", "20 0.36", "21 0.18", "22 0.14", "23 -0.18", "24 0.57", "25 -0.14", "27 -0.3", "28 0.36", "29 -0.15", "3 -0.57", "30 0.28", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.66", "36 -0.15", "38 -0.15", "39 -0.15", "4 -0.68", "40 -0.15", "41 0.08", "5 -0.65", "51 0.37", "56 0.36", "57 0.36", "58 0.37", "59 0.15", "6 -0.57", "61 0.27", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.53", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.5", "76 0.45", "8 -0.66", "9 -0.73" } }, { 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 { 15, 10, 0 } }, { 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "3 5 6 35 anion", "5 12 23 26 27 29 rings", "5 8 13 14 15 16 rings", "6 25 32 33 39 40 41 rings", "6 26 29 31 34 36 38 rings" } } }, count { heavy-atom 41, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }