PC-Compounds ::= { { id { id cid 6532794 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 9, 31, 10, 32, 19, 20, 6, 11, 25, 12, 26, 9, 11, 13, 10, 12, 14, 15, 16, 21, 22, 17, 23, 18, 24, 19, 27, 20, 28, 19, 29, 20, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 21, rbottom 5, parity opposite, type planar }, planar { left 8, ltop 10, lbottom 14, right 12, rtop 22, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { 35085, 10, -4 }, { -34937, 10, -4 }, { 69152, 10, -4 }, { -69198, 10, -4 }, { 6554, 10, -4 }, { -656, 10, -3 }, { 29729, 10, -4 }, { -29715, 10, -4 }, { 39711, 10, -4 }, { -39638, 10, -4 }, { 16628, 10, -4 }, { -16691, 10, -4 }, { 34111, 10, -4 }, { -34175, 10, -4 }, { 52718, 10, -4 }, { -52664, 10, -4 }, { 47021, 10, -4 }, { -47105, 10, -4 }, { 57294, 10, -4 }, { -5732, 10, -3 }, { 12998, 10, -4 }, { -12779, 10, -4 }, { 27072, 10, -4 }, { -27177, 10, -4 }, { 8682, 10, -4 }, { -8708, 10, -4 }, { 60265, 10, -4 }, { -60125, 10, -4 }, { 50315, 10, -4 }, { -50458, 10, -4 }, { 42707, 10, -4 }, { -28098, 10, -4 } }, y { { 22643, 10, -4 }, { -22634, 10, -4 }, { -7946, 10, -4 }, { 7766, 10, -4 }, { -1692, 10, -4 }, { 1888, 10, -4 }, { 2411, 10, -4 }, { -236, 10, -3 }, { 11058, 10, -4 }, { -11071, 10, -4 }, { 5465, 10, -4 }, { -5315, 10, -4 }, { -9956, 10, -4 }, { 9986, 10, -4 }, { 776, 10, -3 }, { -7849, 10, -4 }, { -13502, 10, -4 }, { 13458, 10, -4 }, { -4827, 10, -4 }, { 4717, 10, -4 }, { 14587, 10, -4 }, { -14262, 10, -4 }, { -16678, 10, -4 }, { 16754, 10, -4 }, { -10336, 10, -4 }, { 10485, 10, -4 }, { 14043, 10, -4 }, { -14219, 10, -4 }, { -22688, 10, -4 }, { 2263, 10, -3 }, { 27391, 10, -4 }, { -26517, 10, -4 } }, z { { 11615, 10, -4 }, { 1159, 10, -3 }, { -895, 10, -4 }, { -855, 10, -4 }, { -6099, 10, -4 }, { -6136, 10, -4 }, { -547, 10, -4 }, { -559, 10, -4 }, { 5721, 10, -4 }, { 5713, 10, -4 }, { -657, 10, -4 }, { -685, 10, -4 }, { -6909, 10, -4 }, { -6906, 10, -4 }, { 5676, 10, -4 }, { 5684, 10, -4 }, { -7111, 10, -4 }, { -709, 10, -3 }, { -788, 10, -4 }, { -763, 10, -4 }, { 3993, 10, -4 }, { 404, 10, -3 }, { -11667, 10, -4 }, { -11661, 10, -4 }, { -1092, 10, -3 }, { -11034, 10, -4 }, { 10273, 10, -4 }, { 103, 10, -2 }, { -11827, 10, -4 }, { -11792, 10, -4 }, { 15357, 10, -4 }, { 5894, 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 "0063AEBA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5531, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42196, 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 { "10 15 18341602755630774824", "11045977 3 18410574019516464458", "11315181 36 18272374178761145593", "11524674 6 18201717358026526047", "11545043 162 18334859441262098410", "12616971 3 17489581294544764644", "13167372 99 17561089059812421929", "13533116 47 15769499725364298206", "13675066 3 18410855498782867668", "14341114 176 18408889559107924409", "14933364 13 18408605868160093660", "15183329 4 18410293575331905243", "15348495 7 18338797930520018498", "15537594 2 16443060603930975083", "15788980 27 18272368689307521158", "17844677 252 18333456451603957884", "19433438 28 18408602569445810245", "19489759 90 18333169462469026485", "20645477 70 17917714561217777478", "21033648 29 18200578255221072473", "220451 1 16298384669177729002", "23035841 295 17530963575029626954", "23402539 116 18409726283931496975", "23559900 14 18408601482866550793", "239999 70 18409168814467277158", "26918003 58 18342178872946246219", "300161 21 16988838397645126022", "351380 3 15647050477678426384", "3545911 37 18333449824753762925", "4073 2 18187650244978346722", "4214541 1 18333450945655896165", "4325135 7 9223224152546114961", "542803 24 15791731901352410342", "5924683 9 18198621223846150503", "59755656 215 18261674783444929070", "9995097 60 18412826884492828951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37815, 10, -2 }, { 1855, 10, -2 }, { 161, 10, -2 }, { 9, 10, -1 }, { 1, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 }, { 4, 10, -2 }, { 8, 10, -1 }, { -1, 10, -2 }, { 38, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 204, 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 { 807306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2085, 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 "2012.02.08" }, value ivec { 1, 25, 22, 6, 43, 5, 27, 24, 3, 26, 7, 23, 2, 40, 4, 34, 37, 35, 42, 33, 21, 36, 31, 14, 39, 38, 13, 12, 16, 19, 15, 20, 11, 32, 30, 17, 41, 18, 28, 8, 29, 10, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 0.08", "11 -0.05", "12 -0.05", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.14", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.53", "20 0.54", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "4 -0.57", "5 -0.5", "6 -0.5", "9 0.08" } }, { 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 { 3, 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 { "8", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 78 } } }