PC-Compound ::= { id { id cid 384024 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 9, 10, 17, 20, 10, 20, 7, 8, 10, 8, 9, 13, 11, 12, 22, 14, 15, 23, 16, 24, 18, 25, 19, 26, 17, 27, 17, 28, 19, 29, 30, 21, 31, 32, 33 }, order { single, single, single, single, double, double, single, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, 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 { { 26489, 10, -4 }, { -46876, 10, -4 }, { 4872, 10, -4 }, { -50667, 10, -4 }, { 8142, 10, -4 }, { 31448, 10, -4 }, { -6039, 10, -4 }, { 17165, 10, -4 }, { 35791, 10, -4 }, { 12742, 10, -4 }, { -12924, 10, -4 }, { -12878, 10, -4 }, { 40955, 10, -4 }, { 49335, 10, -4 }, { -26647, 10, -4 }, { -26602, 10, -4 }, { -33487, 10, -4 }, { 54582, 10, -4 }, { 58761, 10, -4 }, { -54817, 10, -4 }, { -69346, 10, -4 }, { 1401, 10, -3 }, { -7744, 10, -4 }, { -7662, 10, -4 }, { 3791, 10, -3 }, { 52561, 10, -4 }, { -31949, 10, -4 }, { -31868, 10, -4 }, { 61952, 10, -4 }, { 69362, 10, -4 }, { -71652, 10, -4 }, { -75425, 10, -4 }, { -717, 10, -2 } }, y { { -16866, 10, -4 }, { 9586, 10, -4 }, { -24053, 10, -4 }, { -13514, 10, -4 }, { -425, 10, -4 }, { 6868, 10, -4 }, { 2159, 10, -4 }, { 9528, 10, -4 }, { -632, 10, -3 }, { -14637, 10, -4 }, { 3369, 10, -4 }, { 3446, 10, -4 }, { 17104, 10, -4 }, { -959, 10, -3 }, { 5867, 10, -4 }, { 5942, 10, -4 }, { 7153, 10, -4 }, { 13991, 10, -4 }, { 667, 10, -4 }, { -2, 10, -1 }, { 1727, 10, -4 }, { 19927, 10, -4 }, { 2386, 10, -4 }, { 2523, 10, -4 }, { 2754, 10, -3 }, { -19955, 10, -4 }, { 6802, 10, -4 }, { 6937, 10, -4 }, { 21971, 10, -4 }, { -1692, 10, -4 }, { 7563, 10, -4 }, { -7365, 10, -4 }, { 7414, 10, -4 } }, z { { 143, 10, -4 }, { 15, 10, -4 }, { -283, 10, -4 }, { 75, 10, -4 }, { -44, 10, -4 }, { -48, 10, -4 }, { -35, 10, -4 }, { -89, 10, -4 }, { 97, 10, -4 }, { -53, 10, -4 }, { -12104, 10, -4 }, { 12055, 10, -4 }, { -114, 10, -4 }, { 181, 10, -4 }, { -12086, 10, -4 }, { 12074, 10, -4 }, { 3, 10, -4 }, { -35, 10, -4 }, { 113, 10, -4 }, { 63, 10, -4 }, { 72, 10, -4 }, { -114, 10, -4 }, { -21616, 10, -4 }, { 21552, 10, -4 }, { -221, 10, -4 }, { 29, 10, -3 }, { -21525, 10, -4 }, { 21527, 10, -4 }, { -87, 10, -4 }, { 175, 10, -4 }, { 9018, 10, -4 }, { 168, 10, -4 }, { -8957, 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 "0005DC1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 738228, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25399, 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 18040992999589861168", "10366900 7 16950283996668780600", "10411042 1 17978228258829047378", "11089746 13 13695870354399475407", "11287383 113 18408040723277703137", "11578080 2 16986295347973654970", "12107183 9 17549830984066668209", "12166972 35 18335143106968308380", "12236239 1 17846780684847536448", "12403259 415 18334001800881666060", "12730499 353 18335141981744463906", "12788726 201 16988568957330478419", "12916748 109 16343707620948884368", "13533116 47 17988924440407049862", "14251764 18 18334007316394516832", "17834072 33 18343019999367777597", "17844677 252 18410299081712729893", "17980427 23 13767924573015498687", "19489759 90 15936406732652677485", "200 152 18342455933076352265", "204376 136 18409450297706861774", "20645477 70 18337108965376463406", "21033648 29 18115009871276258316", "21065198 48 18130230346177219961", "21236236 1 18340204214920462231", "21267235 1 18272094864137050054", "22079108 93 18343296007062117088", "22224240 67 18261388979072203131", "23402539 116 16950559991520032895", "23536379 177 18411418393345111585", "23557571 272 16950563225229532581", "23559900 14 18337949103950398377", "335352 9 18411142438224036462", "351380 180 17675924304600666988", "3545911 37 18410856568235018412", "4073 2 18041003976518474075", "42630746 31 18341614798244273310", "4325135 7 18412543223815504135", "4340502 62 18410857667789117167", "474 4 18342459261903028800", "474229 33 18411420635059707003", "5104073 3 18115025178270280089", "542803 24 17775568628189076113", "5486654 2 18271810141954235839", "59755656 215 18335143076834582238", "59755656 520 18408880767410349958", "7495541 125 17489583510557641041", "9999458 23 17894914044928009126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40869, 10, -2 }, { 1468, 10, -2 }, { 157, 10, -2 }, { 89, 10, -2 }, { 856, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { -164, 10, -2 }, { 6, 10, -2 }, { -132, 10, -2 }, { -1, 10, -2 }, { 58, 10, -2 }, { -14, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 90099, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2179, 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, 14, 16, 2, 15, 5, 17, 12, 6, 3, 8, 19, 9, 4, 10, 18, 11, 7, 13, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.23", "10 0.71", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.66", "21 0.06", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.01", "6 0.03", "7 0.03", "8 -0.18", "9 0.08" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 3 acceptor", "1 4 acceptor", "6 1 5 6 8 9 10 rings", "6 6 9 13 14 18 19 rings", "6 7 11 12 15 16 17 rings" } } }, count { heavy-atom 21, 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 } }