PC-Compounds ::= { { id { id cid 123081 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 6, 6, 7, 7, 8, 17, 18, 9, 10, 9, 11, 12, 11, 13, 14, 13, 15, 16 }, order { single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 32208, 10, -4 }, { 33796, 10, -4 }, { -35902, 10, -4 }, { -34776, 10, -4 }, { 13907, 10, -4 }, { 26967, 10, -4 }, { -29268, 10, -4 }, { 6437, 10, -4 }, { 12775, 10, -4 }, { -15086, 10, -4 }, { -7493, 10, -4 }, { 5182, 10, -4 }, { -8747, 10, -4 }, { -12227, 10, -4 }, { 9735, 10, -4 }, { -14342, 10, -4 }, { 9018, 10, -4 }, { 23992, 10, -4 } }, y { { 14873, 10, -4 }, { -7021, 10, -4 }, { 1093, 10, -3 }, { -10993, 10, -4 }, { -21965, 10, -4 }, { 3488, 10, -4 }, { 281, 10, -4 }, { -9966, 10, -4 }, { 246, 10, -3 }, { 1009, 10, -4 }, { -10692, 10, -4 }, { 14161, 10, -4 }, { 13436, 10, -4 }, { -20488, 10, -4 }, { 24032, 10, -4 }, { 22756, 10, -4 }, { -30825, 10, -4 }, { -21993, 10, -4 } }, z { { 18, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { -7, 10, -4 }, { -15, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { -13, 10, -4 }, { -3, 10, -4 }, { 6, 10, -4 }, { -15, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -34, 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 "0001E0C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 562495, 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 { 45835, 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 { "10219947 1 18335703866150168412", "10608611 8 18408881806892402221", "11132069 177 18411693292378544080", "11471102 20 18410568474909065517", "11806522 49 18267861873251072223", "12032990 46 18410863165310293686", "12897270 3 18410293579626936972", "13380535 76 18408321111622770522", "14325111 11 18410855481634835169", "16945 1 18410575063214694148", "193761 8 17762055441310338276", "20201158 50 18335701620135493227", "20645476 183 17823716345923356350", "20645477 70 18340482249865427575", "21501502 16 18122908633422514192", "23235685 24 18408879659250245224", "23402539 116 18272079513866009468", "23402655 69 18268976615323659557", "23463225 33 18335699421180679514", "23552423 10 18190746336208665323", "23559900 14 18272374213748871700", "2748010 2 18050006889369167484", "3312278 4 18413110550351130057", "528886 8 18411414046442289794", "53812653 166 18342734130697785993", "63268167 104 18341052930437851457", "7364860 26 18198623237847922638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22911, 10, -2 }, { 531, 10, -2 }, { 177, 10, -2 }, { 56, 10, -2 }, { 125, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { -43, 10, -2 }, { 0, 10, 0 }, { -45, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 486534, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1282, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.52", "10 0.13", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.4", "18 0.4", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.9", "6 0.91", "7 0.91", "8 0.1", "9 0.13" } }, { 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 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }