PC-Compound ::= { id { id cid 3539370 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 8, 9, 24, 43, 10, 10, 11, 12, 13, 13, 14, 17, 21, 33, 15, 18, 19, 14, 28, 29, 15, 16, 20, 30, 31, 18, 17, 32, 19, 19, 22, 23, 24, 34, 35, 25, 36, 26, 37, 38, 39, 27, 40, 27, 41, 42 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -23079, 10, -4 }, { -16062, 10, -4 }, { -47958, 10, -4 }, { -41101, 10, -4 }, { 14204, 10, -4 }, { 3656, 10, -3 }, { -16651, 10, -4 }, { -1001, 10, -3 }, { -30979, 10, -4 }, { -38882, 10, -4 }, { 16125, 10, -4 }, { 1255, 10, -4 }, { 26528, 10, -4 }, { 30421, 10, -4 }, { -959, 10, -3 }, { -1882, 10, -4 }, { -14862, 10, -4 }, { -22918, 10, -4 }, { -25839, 10, -4 }, { 29337, 10, -4 }, { -6026, 10, -4 }, { 40019, 10, -4 }, { 21293, 10, -4 }, { -11142, 10, -4 }, { 42668, 10, -4 }, { 23942, 10, -4 }, { 34629, 10, -4 }, { 15608, 10, -4 }, { 9132, 10, -4 }, { 30434, 10, -4 }, { 36241, 10, -4 }, { 6064, 10, -4 }, { -26076, 10, -4 }, { 1898, 10, -4 }, { -1815, 10, -4 }, { 4637, 10, -3 }, { 13289, 10, -4 }, { -3055, 10, -4 }, { -19219, 10, -4 }, { 50979, 10, -4 }, { 17769, 10, -4 }, { 36707, 10, -4 }, { -23436, 10, -4 } }, y { { -35259, 10, -4 }, { 48386, 10, -4 }, { -321, 10, -3 }, { 16471, 10, -4 }, { -17266, 10, -4 }, { -17585, 10, -4 }, { 20407, 10, -4 }, { -32806, 10, -4 }, { -23941, 10, -4 }, { 4387, 10, -4 }, { -30709, 10, -4 }, { -12248, 10, -4 }, { -1111, 10, -3 }, { -29799, 10, -4 }, { -19895, 10, -4 }, { 1179, 10, -4 }, { 6666, 10, -4 }, { -1426, 10, -3 }, { -795, 10, -4 }, { 1487, 10, -4 }, { 28597, 10, -4 }, { 9512, 10, -4 }, { 5309, 10, -4 }, { 42619, 10, -4 }, { 21408, 10, -4 }, { 17202, 10, -4 }, { 25252, 10, -4 }, { -38083, 10, -4 }, { -33444, 10, -4 }, { -28869, 10, -4 }, { -38665, 10, -4 }, { 7335, 10, -4 }, { 24082, 10, -4 }, { 29269, 10, -4 }, { 24615, 10, -4 }, { 6768, 10, -4 }, { -966, 10, -4 }, { 48964, 10, -4 }, { 4259, 10, -3 }, { 27684, 10, -4 }, { 20131, 10, -4 }, { 345, 10, -2 }, { 42896, 10, -4 } }, z { { -8923, 10, -4 }, { 2958, 10, -4 }, { -6528, 10, -4 }, { 366, 10, -4 }, { 4971, 10, -4 }, { 9609, 10, -4 }, { 7387, 10, -4 }, { -5075, 10, -4 }, { -7861, 10, -4 }, { -2295, 10, -4 }, { 10063, 10, -4 }, { 3125, 10, -4 }, { 4091, 10, -4 }, { 15467, 10, -4 }, { -1555, 10, -4 }, { 5912, 10, -4 }, { 4187, 10, -4 }, { -3326, 10, -4 }, { -474, 10, -4 }, { -3098, 10, -4 }, { 12157, 10, -4 }, { 858, 10, -4 }, { -13815, 10, -4 }, { 1499, 10, -3 }, { -5929, 10, -4 }, { -20604, 10, -4 }, { -1666, 10, -3 }, { 1981, 10, -4 }, { 1804, 10, -3 }, { 26385, 10, -4 }, { 12763, 10, -4 }, { 10049, 10, -4 }, { 7322, 10, -4 }, { 4605, 10, -4 }, { 2146, 10, -3 }, { 9238, 10, -4 }, { -17598, 10, -4 }, { 18738, 10, -4 }, { 22385, 10, -4 }, { -2851, 10, -4 }, { -29047, 10, -4 }, { -21961, 10, -4 }, { -189, 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 "003601AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1137311, 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 { 71313, 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 { "10498660 4 18270408320500404084", "11640471 11 18187938329846006590", "12293681 160 18122354733382163792", "12788726 201 18202007590383218833", "13009979 54 18336817650577190514", "13140716 1 18410570665574976011", "13583140 156 17386848310045715283", "13965767 371 17041189144320612242", "14117953 113 17688583866850586237", "14790565 3 18271540697624683073", "15003188 8 17184458824892295712", "15420108 30 17977947878741358736", "15475509 8 17629796536942449087", "17818456 19 18340763728735957810", "19319366 153 18261106430628754763", "20642791 105 17682677677254924634", "20642791 239 18195816386689158489", "20642791 35 17765712812612416687", "20715895 44 17903346018991965517", "21033648 29 17624949674606591178", "2132832 1 18192131729586670016", "22149856 69 17266956334373435361", "23557571 272 18059020617359326926", "23558518 356 17906177248521485579", "23559900 14 18131355168248238182", "238918 7 16028715887828700496", "350125 39 18194966231866380776", "352729 6 18269837523752756051", "469060 322 17536339246449772411", "474 4 17967531319927298770", "6034566 193 16953679456216000924", "6992083 37 17975127639621036474", "84936 182 18191864737608783946", "9981440 41 17899694850150112226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50228, 10, -2 }, { 744, 10, -2 }, { 537, 10, -2 }, { 141, 10, -2 }, { 48, 10, -2 }, { 276, 10, -2 }, { 17, 10, -2 }, { 114, 10, -2 }, { 19, 10, -1 }, { 104, 10, -2 }, { -171, 10, -2 }, { -9, 10, -1 }, { 49, 10, -2 }, { -322, 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 { 1099521, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2729, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 19, 3, 8, 15, 10, 17, 13, 9, 5, 6, 4, 18, 14, 2, 16, 12, 20, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "35", "1 0.24", "10 0.91", "11 0.37", "12 0.1", "13 0.41", "14 0.25", "15 0.29", "16 -0.15", "17 0.1", "18 0.29", "19 0.13", "2 -0.68", "20 0.09", "21 0.37", "22 -0.15", "23 -0.15", "24 0.28", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.52", "32 0.15", "33 0.4", "36 0.15", "37 0.15", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "5 -0.52", "6 -0.7", "7 -0.87", "8 -0.41", "9 -0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "14", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "3 5 6 13 cation", "5 1 8 9 15 18 rings", "5 5 6 11 13 14 rings", "6 12 15 16 17 18 19 rings", "6 20 22 23 25 26 27 rings" } } }, count { heavy-atom 27, 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 2 } }