PC-Compounds ::= { { id { id cid 60564578 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 24 }, aid2 { 7, 9, 10, 19, 12, 16, 23, 24, 19, 8, 9, 8, 14, 15, 10, 25, 26, 13, 17, 19, 13, 18, 27, 20, 28, 21, 29, 23, 30, 31, 22, 32, 22, 33, 21, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { -36212, 10, -4 }, { -7558, 10, -4 }, { 51024, 10, -4 }, { 78136, 10, -4 }, { 8545, 10, -4 }, { -39415, 10, -4 }, { -51, 10, -1 }, { -5089, 10, -3 }, { -31077, 10, -4 }, { -17818, 10, -4 }, { 14876, 10, -4 }, { 37666, 10, -4 }, { 28566, 10, -4 }, { -61911, 10, -4 }, { -62112, 10, -4 }, { 55632, 10, -4 }, { 10285, 10, -4 }, { 33074, 10, -4 }, { 5189, 10, -4 }, { -72889, 10, -4 }, { -7301, 10, -3 }, { 19384, 10, -4 }, { 69894, 10, -4 }, { 91619, 10, -4 }, { -16307, 10, -4 }, { -17211, 10, -4 }, { 31914, 10, -4 }, { -61887, 10, -4 }, { -62312, 10, -4 }, { 49579, 10, -4 }, { 55292, 10, -4 }, { -278, 10, -4 }, { 40115, 10, -4 }, { -81439, 10, -4 }, { -81636, 10, -4 }, { 15816, 10, -4 }, { 73512, 10, -4 }, { 70305, 10, -4 }, { 923, 10, -2 }, { 95751, 10, -4 }, { 97478, 10, -4 } }, y { { 2747, 10, -4 }, { 6752, 10, -4 }, { -5175, 10, -4 }, { 1864, 10, -4 }, { 23196, 10, -4 }, { 9511, 10, -4 }, { -1784, 10, -4 }, { 2721, 10, -4 }, { 10106, 10, -4 }, { 16641, 10, -4 }, { 219, 10, -4 }, { -7722, 10, -4 }, { 2835, 10, -4 }, { -882, 10, -3 }, { 79, 10, -4 }, { 6738, 10, -4 }, { -12954, 10, -4 }, { -20894, 10, -4 }, { 11455, 10, -4 }, { -11302, 10, -4 }, { -692, 10, -3 }, { -23509, 10, -4 }, { 4636, 10, -4 }, { -418, 10, -4 }, { 22992, 10, -4 }, { 22986, 10, -4 }, { 13165, 10, -4 }, { -12272, 10, -4 }, { 3455, 10, -4 }, { 9293, 10, -4 }, { 14902, 10, -4 }, { -15453, 10, -4 }, { -29158, 10, -4 }, { -16732, 10, -4 }, { -8944, 10, -4 }, { -33768, 10, -4 }, { 13624, 10, -4 }, { -3883, 10, -4 }, { -9097, 10, -4 }, { 8433, 10, -4 }, { -2445, 10, -4 } }, z { { -15507, 10, -4 }, { 168, 10, -4 }, { 2996, 10, -4 }, { 3185, 10, -4 }, { 606, 10, -4 }, { 9175, 10, -4 }, { -7886, 10, -4 }, { 5349, 10, -4 }, { -946, 10, -4 }, { -464, 10, -4 }, { 1284, 10, -4 }, { 244, 10, -3 }, { 185, 10, -3 }, { -13235, 10, -4 }, { 13498, 10, -4 }, { -3365, 10, -4 }, { 1306, 10, -4 }, { 2462, 10, -4 }, { 658, 10, -4 }, { -4958, 10, -4 }, { 8239, 10, -4 }, { 1893, 10, -4 }, { -8073, 10, -4 }, { -671, 10, -4 }, { -928, 10, -3 }, { 8463, 10, -4 }, { 2116, 10, -4 }, { -23529, 10, -4 }, { 23821, 10, -4 }, { -12151, 10, -4 }, { 3939, 10, -4 }, { 876, 10, -4 }, { 2918, 10, -4 }, { -8901, 10, -4 }, { 14528, 10, -4 }, { 1908, 10, -4 }, { -13187, 10, -4 }, { -1496, 10, -3 }, { -7301, 10, -4 }, { -5605, 10, -4 }, { 8334, 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 "039C246200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 649607, 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 { 35598, 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 { "10299344 5 17989208148391961318", "10670039 82 11241962695007422463", "10674148 151 16128655254707289238", "10835480 77 18041553625380322229", "11315181 36 18202283598631121409", "11724838 91 18260830397949821798", "12236239 1 17918276441739990489", "12516196 113 18343863316217790721", "12596602 18 17131829898212991955", "14123256 10 18408886239551417558", "14251764 18 18412542107087278770", "14251764 46 18410012139009906186", "1454969 45 18408324393330913764", "14767858 380 18408889546776774452", "14849402 71 17774435122180678504", "15461852 350 14490480793548706202", "15537594 2 18272927220167239919", "15728490 51 18343301500220280951", "21049683 271 18334017232599382124", "21095086 128 17489588957066860710", "21150785 3 17094959956954180389", "21267235 1 18343865528146969021", "21344244 181 17632308848150929158", "21365058 27 17346881147927355214", "21521721 280 18343021138114633016", "21623969 137 18334298656405171915", "21774942 28 13335002877379418151", "22224240 67 18409165524321764706", "23035841 295 17704353268821785806", "23522609 53 18126876895774441561", "23559900 14 17676769877078559201", "23569917 315 18336268934631223778", "28498 318 10231762184778625464", "3009799 131 14273455881312472924", "314194 84 18411418393476954451", "335352 9 18335707153203266796", "351380 3 18201997720938281959", "4325135 7 18333731321057656270", "46194498 28 17530683229750784669", "5104073 3 18197772207009748137", "5207 217 18259705601543593070", "5758199 1 18272370875963008570", "59682541 35 18410291441339853072", "9862886 166 17385730218304631291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4693, 10, -1 }, { 2439, 10, -2 }, { 173, 10, -2 }, { 104, 10, -2 }, { 1879, 10, -2 }, { 34, 10, -2 }, { 17, 10, -2 }, { 337, 10, -2 }, { 65, 10, -2 }, { 55, 10, -2 }, { -9, 10, -2 }, { -175, 10, -2 }, { 2, 10, -2 }, { -66, 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 { 992883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2645, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 103, 93, 119, 60, 76, 69, 107, 113, 23, 96, 35, 116, 114, 18, 11, 55, 59, 86, 15, 34, 79, 12, 101, 32, 28, 37, 95, 9, 10, 31, 110, 38, 68, 106, 58, 118, 83, 85, 19, 33, 94, 50, 26, 105, 25, 6, 74, 111, 78, 47, 91, 43, 29, 67, 112, 90, 48, 16, 108, 27, 77, 62, 104, 65, 22, 99, 109, 44, 42, 49, 84, 51, 30, 73, 97, 8, 71, 13, 46, 24, 115, 40, 54, 61, 56, 3, 52, 82, 88, 70, 53, 80, 57, 98, 20, 4, 17, 41, 21, 63, 87, 45, 102, 75, 92, 14, 7, 100, 36, 89, 5, 39, 81, 66, 117, 64, 1, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.46", "11 0.09", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.28", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.56", "5 -0.57", "6 -0.57", "7 0.04", "8 0.23", "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 { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 7 8 9 rings", "6 11 12 13 17 18 22 rings", "6 7 8 14 15 20 21 rings" } } }, count { heavy-atom 24, 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 1 } } }