PC-Compounds ::= { { id { id cid 21856834 }, 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 }, element { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 15, 13, 21, 10, 12, 8, 9, 16, 19, 8, 10, 11, 12, 14, 16, 13, 14, 22, 15, 15, 23, 17, 18, 24, 20, 25, 20, 26, 27, 28, 29, 30 }, order { single, single, single, double, double, single, double, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, 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 }, conformers { { x { { -40325, 10, -4 }, { -47347, 10, -4 }, { -29084, 10, -4 }, { -9787, 10, -4 }, { 7856, 10, -4 }, { 38833, 10, -4 }, { -10229, 10, -4 }, { -5316, 10, -4 }, { 16457, 10, -4 }, { -24684, 10, -4 }, { -1074, 10, -4 }, { -1441, 10, -3 }, { -33779, 10, -4 }, { 12544, 10, -4 }, { -29054, 10, -4 }, { 3042, 10, -3 }, { 34514, 10, -4 }, { 48118, 10, -4 }, { 51981, 10, -4 }, { 57085, 10, -4 }, { -5272, 10, -3 }, { -4345, 10, -4 }, { 19637, 10, -4 }, { 27585, 10, -4 }, { 51731, 10, -4 }, { 58556, 10, -4 }, { 67733, 10, -4 }, { -63504, 10, -4 }, { -51202, 10, -4 }, { -48492, 10, -4 } }, y { { 26476, 10, -4 }, { -3652, 10, -4 }, { -24178, 10, -4 }, { 25602, 10, -4 }, { 5842, 10, -4 }, { -1001, 10, -3 }, { -10172, 10, -4 }, { 2752, 10, -4 }, { -4549, 10, -4 }, { -1275, 10, -3 }, { -20652, 10, -4 }, { 14256, 10, -4 }, { -1024, 10, -4 }, { -17829, 10, -4 }, { 11527, 10, -4 }, { -894, 10, -4 }, { 1115, 10, -3 }, { 14024, 10, -4 }, { -6869, 10, -4 }, { 4896, 10, -4 }, { -3945, 10, -4 }, { -31002, 10, -4 }, { -26009, 10, -4 }, { 18281, 10, -4 }, { 2335, 10, -3 }, { -14319, 10, -4 }, { 6923, 10, -4 }, { -5619, 10, -4 }, { 5481, 10, -4 }, { -12213, 10, -4 } }, z { { -3331, 10, -4 }, { -2083, 10, -4 }, { -409, 10, -4 }, { -2193, 10, -4 }, { -567, 10, -4 }, { -4788, 10, -4 }, { -415, 10, -4 }, { -888, 10, -4 }, { 268, 10, -4 }, { -816, 10, -4 }, { 446, 10, -4 }, { -1791, 10, -4 }, { -1726, 10, -4 }, { 798, 10, -4 }, { -2182, 10, -4 }, { 588, 10, -4 }, { 6079, 10, -4 }, { 6051, 10, -4 }, { -4636, 10, -4 }, { 61, 10, -3 }, { 10986, 10, -4 }, { 87, 10, -3 }, { 1564, 10, -4 }, { 10427, 10, -4 }, { 10281, 10, -4 }, { -8995, 10, -4 }, { 486, 10, -4 }, { 1018, 10, -3 }, { 16347, 10, -4 }, { 16801, 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 "014D824200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66257, 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 { 45713, 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 18336538430959372880", "10319926 262 18339061728371551978", "10411042 1 17977384159841702211", "10493431 412 18268154163219529113", "10498660 4 18337104571192506980", "10646746 165 18410854356933444566", "11132069 177 18408882962043016701", "11578080 2 16880181205255683518", "11595378 159 17822556258055874832", "12011746 2 18411411809402684125", "12107183 9 17757823434314490474", "12236239 1 17458062664374073924", "12390115 104 18199480882798226593", "12403259 415 18343578547423267648", "12596602 18 16732984266834292184", "12916748 109 18408045113082400338", "13081056 2 18413670214612274280", "13140716 1 18120944064632786339", "13862211 1 18409162229639035523", "14341114 176 18412268337350351816", "14790565 3 18410580582237737128", "15042514 8 18192435379933788603", "15196674 1 18338233769443880548", "16087824 20 18411414022234274255", "16945 1 18409728495908186911", "17844677 252 18411425011858306408", "19141452 34 18130509737905290655", "19784866 170 18409451375516819395", "200 152 17132113541741933106", "20510252 161 18342175540041289592", "20645477 56 18412544318588948839", "20645477 70 17418101979826246238", "21033648 29 18343007900545690784", "21236236 1 18412825764049780933", "21267235 1 18336555974829592407", "21279426 13 18268712706224722862", "21652331 79 18410009940224053456", "221357 26 18202002110358000004", "22182313 1 18267598926742112767", "2297311 6 18412273826223526412", "23227448 37 18341609343124000772", "23402539 116 18341325694983827350", "23557571 272 18342182154501831028", "23559900 14 18270960147000075718", "3004659 81 18335707088647330110", "335352 9 18411138043238116262", "34934 24 18409158905693012111", "350125 39 18409733996965344613", "3545911 37 18413390943196438068", "4214541 1 18411698768794298588", "474229 33 18409448098182524283", "495365 180 17274811502933406314", "5104073 3 18263081024382828753", "59755656 215 18339646638081541062", "69090 78 18201716280179086310", "77779 3 18412543224005239116", "9709674 26 18342742879841807534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41054, 10, -2 }, { 1168, 10, -2 }, { 244, 10, -2 }, { 74, 10, -2 }, { 711, 10, -2 }, { 47, 10, -2 }, { 8, 10, -2 }, { 255, 10, -2 }, { 93, 10, -2 }, { -202, 10, -2 }, { -12, 10, -2 }, { -13, 10, -2 }, { 4, 10, -2 }, { 86, 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 { 898718, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2257, 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, 4, 3, 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 { "27", "1 -0.11", "10 0.47", "11 -0.15", "12 0.47", "13 0.09", "14 -0.15", "15 0.12", "16 0.31", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.36", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.62", "6 -0.62", "7 0.09", "8 0.4", "9 0.31" } }, { 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 { 2, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 5 7 8 9 11 14 rings", "6 6 16 17 18 19 20 rings", "6 7 8 10 12 13 15 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 } } }