PC-Compounds ::= { { id { id cid 69622814 }, 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 }, element { f, f, o, o, 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, 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, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 34 }, aid2 { 30, 31, 11, 14, 16, 11, 13, 14, 10, 16, 36, 15, 18, 44, 33, 34, 11, 12, 35, 37, 38, 39, 20, 21, 15, 40, 41, 17, 19, 42, 43, 22, 45, 46, 25, 26, 23, 47, 24, 48, 28, 29, 27, 49, 27, 50, 31, 51, 30, 52, 53, 33, 54, 34, 55, 32, 32, 56, 57, 58 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 11, below 35, 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 }, conformers { { x { { -66222, 10, -4 }, { -64435, 10, -4 }, { -6343, 10, -4 }, { 16529, 10, -4 }, { -15563, 10, -4 }, { 4052, 10, -4 }, { -13065, 10, -4 }, { 38009, 10, -4 }, { 87177, 10, -4 }, { 246, 10, -4 }, { -976, 10, -4 }, { 8035, 10, -4 }, { -225, 10, -3 }, { 14975, 10, -4 }, { 24889, 10, -4 }, { -19958, 10, -4 }, { -33762, 10, -4 }, { 48136, 10, -4 }, { -44894, 10, -4 }, { 5252, 10, -4 }, { -15825, 10, -4 }, { 61801, 10, -4 }, { -823, 10, -4 }, { -21901, 10, -4 }, { -49595, 10, -4 }, { -50511, 10, -4 }, { -14399, 10, -4 }, { 68996, 10, -4 }, { 67279, 10, -4 }, { -60826, 10, -4 }, { -59912, 10, -4 }, { -65528, 10, -4 }, { 81526, 10, -4 }, { 79887, 10, -4 }, { 446, 10, -3 }, { -17792, 10, -4 }, { 9693, 10, -4 }, { 17719, 10, -4 }, { 2349, 10, -4 }, { 25464, 10, -4 }, { 22763, 10, -4 }, { -34119, 10, -4 }, { -35392, 10, -4 }, { 37657, 10, -4 }, { 48626, 10, -4 }, { 45529, 10, -4 }, { 15911, 10, -4 }, { -22067, 10, -4 }, { 503, 10, -3 }, { -3249, 10, -3 }, { -45296, 10, -4 }, { -46914, 10, -4 }, { -1913, 10, -3 }, { 65025, 10, -4 }, { 61951, 10, -4 }, { -7356, 10, -3 }, { 87542, 10, -4 }, { 84601, 10, -4 } }, y { { -8945, 10, -4 }, { 12013, 10, -4 }, { -6413, 10, -4 }, { -7408, 10, -4 }, { 18058, 10, -4 }, { -8952, 10, -4 }, { 19146, 10, -4 }, { 2063, 10, -4 }, { 3962, 10, -4 }, { 13704, 10, -4 }, { -1445, 10, -4 }, { 19521, 10, -4 }, { -2158, 10, -3 }, { -4642, 10, -4 }, { 4281, 10, -4 }, { 20895, 10, -4 }, { 26739, 10, -4 }, { 10218, 10, -4 }, { 17842, 10, -4 }, { -31866, 10, -4 }, { -23459, 10, -4 }, { 8026, 10, -4 }, { -44031, 10, -4 }, { -35624, 10, -4 }, { 19069, 10, -4 }, { 8378, 10, -4 }, { -4591, 10, -3 }, { -3463, 10, -4 }, { 17483, 10, -4 }, { 142, 10, -4 }, { 10832, 10, -4 }, { 1369, 10, -4 }, { -5007, 10, -4 }, { 15002, 10, -4 }, { 16665, 10, -4 }, { 21033, 10, -4 }, { 30245, 10, -4 }, { 14861, 10, -4 }, { 18534, 10, -4 }, { 1198, 10, -4 }, { 14861, 10, -4 }, { 36387, 10, -4 }, { 29141, 10, -4 }, { 4473, 10, -4 }, { 7851, 10, -4 }, { 20861, 10, -4 }, { -30891, 10, -4 }, { -15567, 10, -4 }, { -52068, 10, -4 }, { -37061, 10, -4 }, { 26392, 10, -4 }, { 7312, 10, -4 }, { -55381, 10, -4 }, { -11038, 10, -4 }, { 26549, 10, -4 }, { -5042, 10, -4 }, { -13789, 10, -4 }, { 22064, 10, -4 } }, z { { 11683, 10, -4 }, { -30742, 10, -4 }, { 26094, 10, -4 }, { -1439, 10, -3 }, { -9161, 10, -4 }, { 5336, 10, -4 }, { 139, 10, -2 }, { -1111, 10, -4 }, { -11481, 10, -4 }, { 14489, 10, -4 }, { 16166, 10, -4 }, { 26195, 10, -4 }, { 211, 10, -3 }, { -2474, 10, -4 }, { 4839, 10, -4 }, { 1953, 10, -4 }, { 4252, 10, -4 }, { 5445, 10, -4 }, { -613, 10, -4 }, { -359, 10, -3 }, { 4699, 10, -4 }, { -481, 10, -4 }, { -67, 10, -2 }, { 159, 10, -3 }, { -13689, 10, -4 }, { 7958, 10, -4 }, { -411, 10, -3 }, { 262, 10, -3 }, { -9077, 10, -4 }, { 3455, 10, -4 }, { -18192, 10, -4 }, { -962, 10, -3 }, { -309, 10, -3 }, { -14264, 10, -4 }, { 4951, 10, -4 }, { 22691, 10, -4 }, { 24655, 10, -4 }, { 28003, 10, -4 }, { 35528, 10, -4 }, { 15289, 10, -4 }, { 3512, 10, -4 }, { -971, 10, -4 }, { 14829, 10, -4 }, { -11022, 10, -4 }, { 16156, 10, -4 }, { 4758, 10, -4 }, { -5439, 10, -4 }, { 8797, 10, -4 }, { -11071, 10, -4 }, { 3531, 10, -4 }, { -20469, 10, -4 }, { 18157, 10, -4 }, { -6532, 10, -4 }, { 9291, 10, -4 }, { -11735, 10, -4 }, { -13126, 10, -4 }, { -99, 10, -3 }, { -21019, 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 "04265C1E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1101275, 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 { 50747, 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 { "10165383 225 18341619218134892739", "10674148 151 16630807695094946465", "11135926 11 18410575046842004949", "11136131 41 18189047603724567315", "11434127 23 17968095292573332653", "11991303 11 18334292106379689294", "13150687 139 18334575702948600454", "13257819 37 18411698781499735682", "13692115 27 17912362335956211539", "13911987 19 18411980230659579129", "13947934 56 18411140260812734530", "14040222 275 16845026705682870288", "14190465 44 18272361028167871880", "14767858 380 18201433653792528404", "14930077 153 17897173626679447268", "15131766 46 14564817766287577030", "15444296 7 17968668231834643173", "15849732 13 17603307059592600916", "18681886 176 18261106404816824289", "19958102 18 18340775853750413998", "20609170 92 18340781373073890870", "23569943 247 13827641214969579548", "23576562 1 18115313413926857068", "249057 3 18409167740730968388", "25019877 29 18343026570873560902", "354706 35 18262783083678450263", "3552219 110 11671779412307885010", "4258327 124 18115606953698544284", "4409770 3 18341337780911099994", "484989 97 18269838768918232235", "563151 97 18197503921973295697", "57527306 92 17095238125022702333", "59755656 520 18409727357436002614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64762, 10, -2 }, { 2073, 10, -2 }, { 425, 10, -2 }, { 186, 10, -2 }, { 3159, 10, -2 }, { 65, 10, -1 }, { -6, 10, -2 }, { -1184, 10, -2 }, { 1152, 10, -2 }, { -346, 10, -2 }, { 32, 10, -2 }, { -17, 10, -1 }, { -105, 10, -2 }, { 62, 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 { 1379748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3576, 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 { 3, 54, 59, 33, 13, 45, 95, 27, 32, 80, 97, 21, 64, 5, 71, 77, 93, 40, 87, 75, 37, 48, 62, 94, 14, 85, 91, 52, 58, 10, 79, 67, 50, 92, 70, 36, 11, 72, 34, 98, 65, 73, 42, 66, 69, 46, 6, 88, 44, 60, 76, 99, 86, 49, 8, 38, 96, 12, 26, 84, 43, 63, 82, 78, 7, 22, 47, 24, 100, 61, 39, 89, 51, 90, 56, 23, 17, 35, 2, 57, 55, 53, 28, 15, 74, 20, 25, 16, 1, 31, 4, 18, 68, 9, 81, 83, 41, 29, 19, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.19", "10 0.36", "11 0.57", "13 0.12", "14 0.57", "15 0.33", "16 0.57", "17 0.2", "18 0.41", "19 -0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "31 0.19", "32 -0.15", "33 0.16", "34 0.16", "36 0.37", "4 -0.57", "44 0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.24", "7 -0.73", "8 -0.9", "9 -0.62" } }, { 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 { 12, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 acceptor", "6 13 20 21 23 24 27 rings", "6 19 25 26 30 31 32 rings", "6 9 22 28 29 33 34 rings" } } }, count { heavy-atom 34, 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 2 } } }