PC-Compounds ::= { { id { id cid 69464519 }, 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 }, element { br, o, o, 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, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 16, 16 }, aid2 { 16, 15, 33, 15, 5, 6, 17, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 10, 11, 15, 25, 26, 13, 27, 14, 28, 13, 14, 16, 29, 30, 31, 32 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 56024, 10, -4 }, { -70264, 10, -4 }, { -55735, 10, -4 }, { -8077, 10, -4 }, { -22472, 10, -4 }, { 2871, 10, -4 }, { -33018, 10, -4 }, { 16885, 10, -4 }, { -47234, 10, -4 }, { 23027, 10, -4 }, { 23705, 10, -4 }, { 42807, 10, -4 }, { 35987, 10, -4 }, { 36665, 10, -4 }, { -57821, 10, -4 }, { 56651, 10, -4 }, { -6721, 10, -4 }, { -6717, 10, -4 }, { -24169, 10, -4 }, { -23691, 10, -4 }, { 1358, 10, -4 }, { 1807, 10, -4 }, { -30981, 10, -4 }, { -32208, 10, -4 }, { -49385, 10, -4 }, { -48087, 10, -4 }, { 17811, 10, -4 }, { 19014, 10, -4 }, { 40663, 10, -4 }, { 41852, 10, -4 }, { 62857, 10, -4 }, { 61664, 10, -4 }, { -77175, 10, -4 } }, y { { 25582, 10, -4 }, { 1761, 10, -4 }, { 1848, 10, -3 }, { -461, 10, -3 }, { -9759, 10, -4 }, { -1506, 10, -3 }, { 125, 10, -3 }, { -9543, 10, -4 }, { -3958, 10, -4 }, { -4532, 10, -4 }, { -9441, 10, -4 }, { 677, 10, -4 }, { 577, 10, -4 }, { -4332, 10, -4 }, { 6738, 10, -4 }, { 617, 10, -3 }, { -269, 10, -4 }, { 3658, 10, -4 }, { -17543, 10, -4 }, { -14517, 10, -4 }, { -19673, 10, -4 }, { -23244, 10, -4 }, { 9311, 10, -4 }, { 5689, 10, -4 }, { -11882, 10, -4 }, { -8101, 10, -4 }, { -4546, 10, -4 }, { -13294, 10, -4 }, { 4415, 10, -4 }, { -4296, 10, -4 }, { 2606, 10, -4 }, { 3732, 10, -4 }, { 8667, 10, -4 } }, z { { 23, 10, -4 }, { -1809, 10, -4 }, { 3163, 10, -4 }, { 769, 10, -4 }, { -454, 10, -4 }, { -1707, 10, -4 }, { 1105, 10, -4 }, { -959, 10, -4 }, { -1085, 10, -4 }, { -12437, 10, -4 }, { 11209, 10, -4 }, { 419, 10, -4 }, { -11749, 10, -4 }, { 11899, 10, -4 }, { 453, 10, -4 }, { 116, 10, -3 }, { 1076, 10, -3 }, { -6328, 10, -4 }, { 7082, 10, -4 }, { -10264, 10, -4 }, { -11554, 10, -4 }, { 5533, 10, -4 }, { -6055, 10, -4 }, { 11105, 10, -4 }, { 6172, 10, -4 }, { -11195, 10, -4 }, { -21971, 10, -4 }, { 20223, 10, -4 }, { -20779, 10, -4 }, { 21449, 10, -4 }, { -7116, 10, -4 }, { 10572, 10, -4 }, { -933, 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 "0423F1C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 238494, 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 { 30505, 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 { "10354089 29 17313105250407308830", "10688039 33 15646770068154286695", "10693767 8 13038646020015221332", "11724838 91 17967534610030561567", "117890 112 18260548905344784051", "12596602 18 18113618984739739779", "12714333 28 18060700593421622183", "12730499 353 17060622208834995790", "13167372 99 18337390448368167320", "13533116 47 17458620060877052314", "13668630 136 11887954363227068149", "13836976 161 13758073013312799540", "13862211 1 10665232557848833409", "13955234 65 17968370135773009650", "13968360 50 16630532808883009134", "14251718 22 17918274255928664943", "14251732 16 18261393394905348875", "14251740 57 11963929474409081208", "14576447 43 12679190397059132966", "15048467 5 18410572902819705545", "15188451 53 13623825968245832617", "15348495 7 14274034242262764301", "17834072 33 13614518550349826259", "17834072 8 14548737321892801221", "17834076 25 18343300358027693507", "19784866 240 9583526433598576206", "20281389 69 18259702277101931397", "20526848 3 18411141354679428808", "20645477 70 15625950789427999654", "20767249 213 18410855469166573747", "21150785 3 17703787042414927287", "212847 35 18343578530285401626", "21637258 2 10375881749236147892", "22224240 67 15864069910190589666", "22289505 5 17274822433029036688", "23272321 79 18411136952912463141", "23402655 69 16702304541986128518", "23503953 91 16443352008766728018", "23559900 14 13613941336578276611", "26918003 58 15068344514378792303", "270888 7 18267303321629349228", "2767999 5 18333168362767520869", "2916195 48 18410856602600031649", "29717793 49 12103848972951093666", "300161 21 18040431097165107747", "3060560 45 15195565710984417958", "33382 64 8214157256719323188", "3472631 163 18341333387496763532", "34797466 226 17989496229503159613", "351380 3 10015579498085044149", "465052 167 8790880804521808537", "5104073 3 15575570204750002416", "522135 26 14333406735721661270", "5374978 207 16153710911899127079", "542803 24 18411416202848402479", "59682541 52 16128108758325017532" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32348, 10, -2 }, { 1712, 10, -2 }, { 172, 10, -2 }, { 98, 10, -2 }, { 218, 10, -1 }, { 113, 10, -2 }, { 4, 10, -2 }, { 1087, 10, -2 }, { -53, 10, -2 }, { -14, 10, -1 }, { -13, 10, -2 }, { -101, 10, -2 }, { -17, 10, -2 }, { -34, 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 { 631253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1986, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 93, 85, 67, 4, 92, 53, 23, 84, 76, 12, 54, 63, 79, 24, 87, 45, 60, 19, 11, 13, 31, 94, 5, 97, 7, 36, 86, 55, 89, 34, 26, 3, 32, 74, 61, 49, 37, 88, 80, 83, 52, 91, 71, 46, 9, 25, 41, 72, 95, 59, 10, 22, 6, 73, 90, 43, 82, 2, 96, 51, 62, 81, 21, 47, 78, 50, 65, 35, 58, 15, 56, 18, 57, 40, 75, 39, 66, 69, 30, 20, 14, 33, 8, 29, 27, 64, 48, 44, 42, 77, 70, 68, 38, 16, 28, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.66", "16 0.37", "2 -0.65", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "33 0.5", "6 0.14", "8 -0.14", "9 0.06" } }, { 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 { 7, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 15 anion", "5 4 5 6 7 9 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 } } }