PC-Compounds ::= { { id { id cid 58154685 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 23, 24 }, aid2 { 22, 24, 18, 8, 11, 18, 22, 32, 20, 23, 7, 22, 24, 9, 10, 12, 13, 15, 18, 14, 16, 14, 25, 17, 26, 27, 17, 28, 19, 20, 29, 21, 30, 31, 23, 33, 34, 35 }, order { single, single, double, single, double, single, single, single, single, double, single, double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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, 34, 35 }, conformers { { x { { -29739, 10, -4 }, { -25077, 10, -4 }, { 7918, 10, -4 }, { -20965, 10, -4 }, { 37593, 10, -4 }, { -38294, 10, -4 }, { -45322, 10, -4 }, { 3956, 10, -4 }, { 12925, 10, -4 }, { -9318, 10, -4 }, { 20903, 10, -4 }, { 26289, 10, -4 }, { 8446, 10, -4 }, { 30402, 10, -4 }, { -13775, 10, -4 }, { 24361, 10, -4 }, { -4885, 10, -4 }, { -19064, 10, -4 }, { 18228, 10, -4 }, { 33895, 10, -4 }, { 21767, 10, -4 }, { -29841, 10, -4 }, { 31416, 10, -4 }, { -4182, 10, -3 }, { 33564, 10, -4 }, { 15323, 10, -4 }, { 40742, 10, -4 }, { -24179, 10, -4 }, { -831, 10, -3 }, { 10692, 10, -4 }, { 39038, 10, -4 }, { -15459, 10, -4 }, { 1712, 10, -3 }, { 34529, 10, -4 }, { -46205, 10, -4 } }, y { { 21255, 10, -4 }, { -11948, 10, -4 }, { -4828, 10, -4 }, { -624, 10, -4 }, { 29076, 10, -4 }, { 13488, 10, -4 }, { 25052, 10, -4 }, { -17654, 10, -4 }, { -27953, 10, -4 }, { -21078, 10, -4 }, { -1927, 10, -4 }, { -24512, 10, -4 }, { -41234, 10, -4 }, { -11304, 10, -4 }, { -34281, 10, -4 }, { 12026, 10, -4 }, { -44374, 10, -4 }, { -10867, 10, -4 }, { 2171, 10, -3 }, { 1619, 10, -3 }, { 35073, 10, -4 }, { 10391, 10, -4 }, { 38206, 10, -4 }, { 30116, 10, -4 }, { -3211, 10, -3 }, { -49211, 10, -4 }, { -8654, 10, -4 }, { -36802, 10, -4 }, { -54647, 10, -4 }, { 19022, 10, -4 }, { 9166, 10, -4 }, { -858, 10, -4 }, { 42791, 10, -4 }, { 48483, 10, -4 }, { 39152, 10, -4 } }, z { { -15635, 10, -4 }, { 17057, 10, -4 }, { 12, 10, -2 }, { -308, 10, -3 }, { 10976, 10, -4 }, { 7237, 10, -4 }, { 4348, 10, -4 }, { 156, 10, -4 }, { -3374, 10, -4 }, { 2584, 10, -4 }, { -1243, 10, -4 }, { -582, 10, -3 }, { -4372, 10, -4 }, { -4752, 10, -4 }, { 1594, 10, -4 }, { 82, 10, -4 }, { -1889, 10, -4 }, { 6273, 10, -4 }, { -779, 10, -3 }, { 9233, 10, -4 }, { -6289, 10, -4 }, { -2361, 10, -4 }, { 3149, 10, -4 }, { -7283, 10, -4 }, { -8581, 10, -4 }, { -7092, 10, -4 }, { -6695, 10, -4 }, { 3494, 10, -4 }, { -2675, 10, -4 }, { -15151, 10, -4 }, { 15732, 10, -4 }, { -11633, 10, -4 }, { -12317, 10, -4 }, { 4707, 10, -4 }, { -11276, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03775EBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719182, 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 { 45705, 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 { "10165383 225 18051730837697140153", "10670039 82 17616826865264407412", "10871710 139 17327190247382459885", "11370993 70 18410847798017964137", "11595378 159 17185283974494682328", "12100795 323 18261955253373204861", "12107183 9 18264751286585127752", "12156800 1 14386138450154094330", "12788726 201 17909240796917166567", "13134695 92 17762893269366142751", "13140716 1 18409165489307885586", "13402501 40 18044379314064894213", "138480 1 17906732497076630093", "14117953 113 17762059135140553591", "14142880 1 17622177079732776795", "14466204 15 18265327309854469114", "15081414 286 17981049604557274284", "151778 21 18336283266071550181", "15210252 30 17610643928801558732", "15420108 30 18197472113788022378", "15961568 22 16466709235182721404", "17974551 9 17168140083676370514", "19930381 70 18337953381680003889", "20567600 299 18123464973680015637", "21041028 32 17112125244972370951", "21860390 5 18055353535326538821", "221357 26 17470727707176621909", "23558518 356 18335416932302218795", "238 59 17827883323077690149", "3014063 31 17256243744341405013", "3117164 225 18195219309416357184", "350125 39 18339094794460022074", "469060 322 17113556255066606210", "474 4 18268420257553985489", "5939293 188 18194397797340052930", "6287921 2 18335431140639116085", "6443956 14 17905611003758890596", "7399639 24 18336838601369456227", "90316 7 17473539634701808714", "9862522 239 18123177159552998712", "9981440 41 18339346569916995737" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46698, 10, -2 }, { 71, 10, -1 }, { 665, 10, -2 }, { 105, 10, -2 }, { 602, 10, -2 }, { 194, 10, -2 }, { 4, 10, -2 }, { -86, 10, -1 }, { 44, 10, -2 }, { -265, 10, -2 }, { -52, 10, -2 }, { 4, 10, -1 }, { -37, 10, -2 }, { 168, 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 { 1031671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 12, 33, 26, 30, 36, 28, 32, 10, 18, 9, 25, 29, 27, 35, 31, 20, 11, 14, 21, 23, 34, 16, 17, 8, 24, 6, 15, 22, 4, 19, 2, 3, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.09", "11 0.31", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.57", "20 0.16", "21 -0.15", "22 0.44", "23 0.16", "24 0.23", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "4 -0.49", "5 -0.62", "6 -0.34", "7 -0.34", "8 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 { 4, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "5 1 6 7 22 24 rings", "6 3 8 9 11 12 14 rings", "6 5 16 19 20 21 23 rings", "6 8 9 10 13 15 17 rings" } } }, count { heavy-atom 24, 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 3 } } }