PC-Compounds ::= { { id { id cid 11277418 }, 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 }, element { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 13, 6, 7, 11, 12, 13, 14, 11, 13, 8, 20, 21, 9, 22, 23, 10, 24, 25, 10, 26, 27, 28, 29, 12, 30, 31, 15, 16, 17, 32, 18, 33, 19, 34, 19, 35 }, order { single, double, 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, double, single, single, single, double, single, double, 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 }, conformers { { x { { -63384, 10, -4 }, { -823, 10, -3 }, { 28552, 10, -4 }, { -63, 10, -2 }, { 12284, 10, -4 }, { 40127, 10, -4 }, { 31415, 10, -4 }, { 50421, 10, -4 }, { 41568, 10, -4 }, { 5409, 10, -3 }, { 15914, 10, -4 }, { 4551, 10, -4 }, { -1456, 10, -4 }, { -19728, 10, -4 }, { -29534, 10, -4 }, { -2352, 10, -3 }, { -43016, 10, -4 }, { -37002, 10, -4 }, { -46751, 10, -4 }, { 44539, 10, -4 }, { 37359, 10, -4 }, { 22651, 10, -4 }, { 35489, 10, -4 }, { 59421, 10, -4 }, { 46338, 10, -4 }, { 37014, 10, -4 }, { 44322, 10, -4 }, { 60847, 10, -4 }, { 59478, 10, -4 }, { 5213, 10, -4 }, { 3591, 10, -4 }, { -27114, 10, -4 }, { -16186, 10, -4 }, { -50502, 10, -4 }, { -39769, 10, -4 } }, y { { -11196, 10, -4 }, { 26741, 10, -4 }, { 27, 10, -4 }, { 3896, 10, -4 }, { 16674, 10, -4 }, { 8914, 10, -4 }, { -1376, 10, -3 }, { 3141, 10, -4 }, { -19895, 10, -4 }, { -11218, 10, -4 }, { 4506, 10, -4 }, { -5268, 10, -4 }, { 1682, 10, -3 }, { 348, 10, -4 }, { 9612, 10, -4 }, { -12513, 10, -4 }, { 6047, 10, -4 }, { -16078, 10, -4 }, { -6798, 10, -4 }, { 10025, 10, -4 }, { 18963, 10, -4 }, { -20283, 10, -4 }, { -13751, 10, -4 }, { 9389, 10, -4 }, { 3301, 10, -4 }, { -20972, 10, -4 }, { -29939, 10, -4 }, { -15397, 10, -4 }, { -11283, 10, -4 }, { -12829, 10, -4 }, { -946, 10, -3 }, { 19553, 10, -4 }, { -1995, 10, -3 }, { 13343, 10, -4 }, { -26117, 10, -4 } }, z { { -796, 10, -4 }, { -4131, 10, -4 }, { 378, 10, -3 }, { 444, 10, -4 }, { -642, 10, -4 }, { 2942, 10, -4 }, { 7699, 10, -4 }, { -6748, 10, -4 }, { -1914, 10, -4 }, { -3046, 10, -4 }, { 1984, 10, -4 }, { 3006, 10, -4 }, { -1699, 10, -4 }, { 148, 10, -4 }, { 3808, 10, -4 }, { -3809, 10, -4 }, { 3517, 10, -4 }, { -4103, 10, -4 }, { -439, 10, -4 }, { 12921, 10, -4 }, { -436, 10, -4 }, { 7935, 10, -4 }, { 17887, 10, -4 }, { -6774, 10, -4 }, { -16932, 10, -4 }, { -11839, 10, -4 }, { 1491, 10, -4 }, { -10591, 10, -4 }, { 6508, 10, -4 }, { -4855, 10, -4 }, { 13051, 10, -4 }, { 7424, 10, -4 }, { -6792, 10, -4 }, { 6499, 10, -4 }, { -7222, 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 "00AC146A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48173, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "11046707 91 18341611503582253593", "12107183 9 17694227668441194370", "12236239 1 18272654567169035697", "12516196 113 18343863337702916801", "12553582 1 18337094722658222522", "12596602 18 17346881177912777259", "12633257 1 15769491014753623435", "13167823 11 18342175570179874378", "13288520 33 18412826889431127519", "13533116 47 18201438137806814601", "13551218 46 18272653420292046071", "13583140 156 14404892579460162255", "13685833 64 18335987540746383163", "13862211 1 18408038498585163082", "14341114 176 18411422851642477619", "15196674 1 18411136913661704035", "15242433 33 18409730664228575718", "17492 89 18121215381870365362", "17804303 29 18202001032004684761", "17834072 33 18412545426964804790", "17844677 252 18272657848007598464", "1813 80 17821449053730059420", "18222031 100 18340195371423790577", "19141452 34 18202562908343103647", "200 152 18272369775886774296", "20281475 54 18411698755798601024", "20374829 77 18409444761172224978", "20612939 158 17967820503995915812", "20645477 70 18411138005085011870", "21150785 3 13045940249025961099", "21267235 1 18410581708135866523", "221490 88 18117845631806611883", "2215653 11 18410284827095680087", "22950370 63 18410577279396648418", "2297311 6 18201729430952091724", "23402539 116 18060414716931692797", "23522609 53 18124628394184331609", "23557571 272 18341336604279776492", "23559900 14 18269265936746391521", "239999 70 18130792274487561462", "2871803 45 18260265231429486826", "2916195 48 11097861821440190646", "3004659 81 18259984856033047046", "335352 9 18411135836690490973", "34797466 226 17203337762069970788", "351380 3 18411698789984512827", "4214541 1 18341613676798931537", "4325135 7 18335423491597631060", "4463277 17 18408604760211408077", "46194498 28 17313382391529767215", "465052 167 18272374191219072054", "5104073 3 18342736291029166458", "559249 180 18340202999576072943", "77779 3 18413671305365136538", "8863177 126 17823993435986832811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37207, 10, -2 }, { 1303, 10, -2 }, { 203, 10, -2 }, { 72, 10, -2 }, { 215, 10, -2 }, { 45, 10, -2 }, { -1, 10, -2 }, { -612, 10, -2 }, { 86, 10, -2 }, { -27, 10, -2 }, { 19, 10, -2 }, { -18, 10, -2 }, { -5, 10, -2 }, { -31, 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 { 789171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 9, 3, 4, 6, 8, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "11 0.44", "12 0.36", "13 0.84", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "3 -0.79", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.48", "5 -0.66", "6 0.37", "7 0.37" } }, { 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 { 36, 10, -1 } }, { 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 { "5", "1 2 acceptor", "1 5 donor", "5 4 5 11 12 13 rings", "6 14 15 16 17 18 19 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 } } }