PC-Compounds ::= { { id { id cid 4971 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 41, 41, 42, 42 }, aid2 { 39, 75, 40, 76, 39, 40, 17, 20, 50, 18, 19, 51, 11, 15, 13, 16, 11, 12, 21, 13, 14, 22, 23, 15, 31, 23, 16, 34, 28, 29, 24, 28, 25, 30, 27, 29, 26, 30, 32, 43, 44, 33, 45, 46, 47, 26, 35, 27, 36, 37, 38, 48, 49, 52, 53, 54, 55, 39, 56, 57, 40, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 41, 69, 42, 70, 71, 72, 73, 74 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, double, single, single, single, single, single, single, 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, double, 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, 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 { { 71385, 10, -4 }, { 57615, 10, -4 }, { 67154, 10, -4 }, { 61372, 10, -4 }, { -2525, 10, -3 }, { -26939, 10, -4 }, { 4051, 10, -4 }, { 1811, 10, -4 }, { 2507, 10, -3 }, { 20591, 10, -4 }, { 16482, 10, -4 }, { 16304, 10, -4 }, { 15429, 10, -4 }, { 10549, 10, -4 }, { 3143, 10, -4 }, { -1068, 10, -4 }, { -20505, 10, -4 }, { -39963, 10, -4 }, { -25688, 10, -4 }, { -37828, 10, -4 }, { 39475, 10, -4 }, { 35095, 10, -4 }, { 22658, 10, -4 }, { -30486, 10, -4 }, { -47892, 10, -4 }, { -41304, 10, -4 }, { -39471, 10, -4 }, { -7823, 10, -4 }, { -14551, 10, -4 }, { -45176, 10, -4 }, { 19005, 10, -4 }, { 4852, 10, -3 }, { 39112, 10, -4 }, { 10259, 10, -4 }, { -29926, 10, -4 }, { -62814, 10, -4 }, { -536, 10, -2 }, { -43596, 10, -4 }, { 63128, 10, -4 }, { 53729, 10, -4 }, { -61715, 10, -4 }, { -46339, 10, -4 }, { 41938, 10, -4 }, { 41687, 10, -4 }, { 37406, 10, -4 }, { 41341, 10, -4 }, { 33403, 10, -4 }, { -7083, 10, -4 }, { -15138, 10, -4 }, { -20287, 10, -4 }, { -19035, 10, -4 }, { -55979, 10, -4 }, { 12897, 10, -4 }, { 29482, 10, -4 }, { 16775, 10, -4 }, { 46712, 10, -4 }, { 46518, 10, -4 }, { 33272, 10, -4 }, { 37327, 10, -4 }, { 20137, 10, -4 }, { 3499, 10, -4 }, { 6873, 10, -4 }, { -35447, 10, -4 }, { -34318, 10, -4 }, { -19644, 10, -4 }, { -67151, 10, -4 }, { -661, 10, -2 }, { -67014, 10, -4 }, { -5693, 10, -3 }, { -44411, 10, -4 }, { -70854, 10, -4 }, { -59398, 10, -4 }, { -49394, 10, -4 }, { -45621, 10, -4 }, { 80834, 10, -4 }, { 67157, 10, -4 } }, y { { 2705, 10, -3 }, { -32503, 10, -4 }, { 21599, 10, -4 }, { -34886, 10, -4 }, { 19272, 10, -4 }, { -1118, 10, -3 }, { 1517, 10, -3 }, { -13404, 10, -4 }, { 23377, 10, -4 }, { -26167, 10, -4 }, { 12058, 10, -4 }, { 33517, 10, -4 }, { -12639, 10, -4 }, { -3502, 10, -3 }, { 2872, 10, -3 }, { -26087, 10, -4 }, { 31577, 10, -4 }, { -6924, 10, -4 }, { -24592, 10, -4 }, { 17074, 10, -4 }, { 22748, 10, -4 }, { -29072, 10, -4 }, { -1348, 10, -4 }, { 3753, 10, -3 }, { -19053, 10, -4 }, { 28451, 10, -4 }, { -29601, 10, -4 }, { 36329, 10, -4 }, { -32035, 10, -4 }, { 5263, 10, -4 }, { 47807, 10, -4 }, { 25394, 10, -4 }, { -29257, 10, -4 }, { -49791, 10, -4 }, { 51012, 10, -4 }, { -18735, 10, -4 }, { 30491, 10, -4 }, { -43097, 10, -4 }, { 24348, 10, -4 }, { -32588, 10, -4 }, { 21311, 10, -4 }, { -52115, 10, -4 }, { 13129, 10, -4 }, { 30159, 10, -4 }, { -38863, 10, -4 }, { -22066, 10, -4 }, { -1671, 10, -4 }, { 47057, 10, -4 }, { -42667, 10, -4 }, { 12921, 10, -4 }, { -5315, 10, -4 }, { 6383, 10, -4 }, { 51008, 10, -4 }, { 49486, 10, -4 }, { 54274, 10, -4 }, { 35474, 10, -4 }, { 18113, 10, -4 }, { -36772, 10, -4 }, { -19441, 10, -4 }, { -53942, 10, -4 }, { -53061, 10, -4 }, { -54128, 10, -4 }, { 58188, 10, -4 }, { 50997, 10, -4 }, { 54627, 10, -4 }, { -15506, 10, -4 }, { -11876, 10, -4 }, { -28571, 10, -4 }, { 40826, 10, -4 }, { -45822, 10, -4 }, { 24544, 10, -4 }, { 10737, 10, -4 }, { -62155, 10, -4 }, { -49765, 10, -4 }, { 26451, 10, -4 }, { -3456, 10, -3 } }, z { { -6711, 10, -4 }, { -29408, 10, -4 }, { 1493, 10, -3 }, { -7132, 10, -4 }, { 2862, 10, -4 }, { 2758, 10, -4 }, { 2379, 10, -4 }, { 4974, 10, -4 }, { 8711, 10, -4 }, { 1996, 10, -4 }, { 4657, 10, -4 }, { 8618, 10, -4 }, { 3342, 10, -4 }, { 2769, 10, -4 }, { 4652, 10, -4 }, { 4631, 10, -4 }, { -111, 10, -3 }, { 2747, 10, -4 }, { 54, 10, -2 }, { -2302, 10, -4 }, { 12062, 10, -4 }, { 57, 10, -4 }, { 3202, 10, -4 }, { -8571, 10, -4 }, { 5602, 10, -4 }, { -9341, 10, -4 }, { 7181, 10, -4 }, { 3107, 10, -4 }, { 6248, 10, -4 }, { 526, 10, -4 }, { 11965, 10, -4 }, { 33, 10, -4 }, { -14638, 10, -4 }, { 1919, 10, -4 }, { -14661, 10, -4 }, { 6439, 10, -4 }, { -16044, 10, -4 }, { 10073, 10, -4 }, { 3698, 10, -4 }, { -16419, 10, -4 }, { -21847, 10, -4 }, { 645, 10, -4 }, { 16711, 10, -4 }, { 19856, 10, -4 }, { 4471, 10, -4 }, { 5729, 10, -4 }, { 1855, 10, -4 }, { 4708, 10, -4 }, { 8304, 10, -4 }, { 8961, 10, -4 }, { 596, 10, -4 }, { 92, 10, -3 }, { 20471, 10, -4 }, { 14639, 10, -4 }, { 3414, 10, -4 }, { -3875, 10, -4 }, { -7907, 10, -4 }, { -20076, 10, -4 }, { -19173, 10, -4 }, { -29, 10, -3 }, { -6044, 10, -4 }, { 11379, 10, -4 }, { -8503, 10, -4 }, { -24692, 10, -4 }, { -1568, 10, -3 }, { -3082, 10, -4 }, { 14317, 10, -4 }, { 8758, 10, -4 }, { -16921, 10, -4 }, { 20553, 10, -4 }, { -26733, 10, -4 }, { -22183, 10, -4 }, { 3391, 10, -4 }, { -9923, 10, -4 }, { -4143, 10, -4 }, { -30389, 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 "0000136B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1132274, 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 { 91467, 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 { "10190206 1 17837227974003681670", "11204353 107 18411981321871663070", "11227688 84 18272077340465287277", "11513181 2 18200582696201270198", "12645989 146 17836087049689112414", "14117953 113 18193272117098521597", "14415360 78 17829314801318578837", "14725015 67 17975403930735511203", "14747282 125 18270417013720271431", "15320467 1 18265329685113451249", "15400415 2 18120079603191075997", "15950262 2 15216139600569668141", "15968369 26 18269254804497563256", "16112460 7 18271817761242498769", "20028762 73 17839462528964120378", "20609170 92 18407757040677506604", "20775438 99 18125412290218664175", "21033648 144 18411981399492219519", "21792965 2 18335686231985395930", "22311459 1 18194965377705692746", "25223398 141 18115581702694767268", "4403749 210 18121193618807126224", "50150288 127 16844182142828248609", "5171179 24 18413392037791061314", "5265222 85 17979079602809049044", "5776283 40 18263933124382620565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82094, 10, -2 }, { 151, 10, -1 }, { 926, 10, -2 }, { 144, 10, -2 }, { 1, 10, 1 }, { 18, 10, -1 }, { 92, 10, -2 }, { 13, 10, -2 }, { 437, 10, -2 }, { -132, 10, -2 }, { 9, 10, -1 }, { 8, 10, -1 }, { -4, 10, -2 }, { 712, 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 { 1798142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4474, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 9, 8, 6, 7, 2, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "55", "1 -0.65", "10 -0.14", "11 0.42", "12 -0.14", "13 0.17", "14 -0.12", "15 0.17", "16 0.42", "17 -0.2", "18 0.1", "19 0.1", "2 -0.65", "20 -0.2", "21 0.14", "22 0.14", "23 -0.14", "24 -0.18", "25 -0.14", "26 -0.05", "28 -0.11", "29 -0.14", "3 -0.57", "30 -0.11", "31 0.14", "32 0.06", "33 0.06", "34 0.14", "35 0.18", "36 0.14", "37 -0.1", "38 -0.15", "39 0.66", "4 -0.57", "40 0.66", "41 -0.3", "42 -0.3", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.27", "51 0.4", "52 0.15", "6 -0.6", "69 0.15", "7 -0.62", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.5", "76 0.5", "8 -0.62", "9 -0.12" } }, { 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 { 8, 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 { "18", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 41 hydrophobe", "1 42 hydrophobe", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "3 1 3 39 anion", "3 2 4 40 anion", "5 5 17 20 24 26 rings", "5 6 18 19 25 27 rings", "5 7 9 11 12 15 rings", "5 8 10 13 14 16 rings" } } }, count { heavy-atom 42, 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 6 } } }