PC-Compounds ::= { { id { id cid 17398325 }, 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, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 18, 12, 19, 22, 8, 12, 26, 15, 16, 16, 17, 32, 8, 9, 10, 13, 12, 23, 24, 11, 25, 14, 15, 14, 27, 28, 18, 19, 29, 30, 31, 20, 21, 33, 22, 34, 35 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, 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, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -1721, 10, -3 }, { 68488, 10, -4 }, { -37309, 10, -4 }, { 46478, 10, -4 }, { -12733, 10, -4 }, { -34883, 10, -4 }, { 34851, 10, -4 }, { 33785, 10, -4 }, { 4928, 10, -3 }, { 23545, 10, -4 }, { 11094, 10, -4 }, { 56391, 10, -4 }, { 21633, 10, -4 }, { 10149, 10, -4 }, { -902, 10, -4 }, { -22015, 10, -4 }, { -40198, 10, -4 }, { -1366, 10, -4 }, { -43705, 10, -4 }, { -52326, 10, -4 }, { -51153, 10, -4 }, { -41896, 10, -4 }, { 51635, 10, -4 }, { 52232, 10, -4 }, { 24639, 10, -4 }, { 48186, 10, -4 }, { 2094, 10, -3 }, { 464, 10, -4 }, { -33085, 10, -4 }, { -49292, 10, -4 }, { 6374, 10, -4 }, { -415, 10, -2 }, { -58674, 10, -4 }, { -56395, 10, -4 }, { -37703, 10, -4 } }, y { { 31711, 10, -4 }, { -7784, 10, -4 }, { -18004, 10, -4 }, { -16035, 10, -4 }, { 853, 10, -3 }, { 16487, 10, -4 }, { 3493, 10, -4 }, { -10388, 10, -4 }, { 7408, 10, -4 }, { 11406, 10, -4 }, { 504, 10, -3 }, { -616, 10, -3 }, { -16921, 10, -4 }, { -9001, 10, -4 }, { 12927, 10, -4 }, { 17624, 10, -4 }, { 5058, 10, -4 }, { 25263, 10, -4 }, { -6207, 10, -4 }, { -7245, 10, -4 }, { -20533, 10, -4 }, { -26669, 10, -4 }, { 13161, 10, -4 }, { 12696, 10, -4 }, { 22202, 10, -4 }, { -26016, 10, -4 }, { -27734, 10, -4 }, { -13954, 10, -4 }, { 1728, 10, -4 }, { 8177, 10, -4 }, { 30775, 10, -4 }, { 2392, 10, -3 }, { 582, 10, -4 }, { -25071, 10, -4 }, { -36617, 10, -4 } }, z { { 6543, 10, -4 }, { -1191, 10, -4 }, { -6374, 10, -4 }, { -686, 10, -4 }, { -3987, 10, -4 }, { -6243, 10, -4 }, { 2, 10, -2 }, { -121, 10, -4 }, { -177, 10, -4 }, { 776, 10, -4 }, { 1025, 10, -4 }, { -761, 10, -4 }, { 113, 10, -4 }, { 697, 10, -4 }, { 1623, 10, -4 }, { -2, 10, -1 }, { -13577, 10, -4 }, { 7773, 10, -4 }, { -4243, 10, -4 }, { 6425, 10, -4 }, { 11152, 10, -4 }, { 3036, 10, -4 }, { -9166, 10, -4 }, { 8921, 10, -4 }, { 849, 10, -4 }, { -997, 10, -4 }, { -129, 10, -4 }, { 942, 10, -4 }, { -21226, 10, -4 }, { -18838, 10, -4 }, { 12931, 10, -4 }, { -416, 10, -3 }, { 10325, 10, -4 }, { 19437, 10, -4 }, { 2666, 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 "01097A3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 432113, 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 { 45762, 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 { "10616163 171 18341329981503444519", "11045515 52 18186238411671353133", "11089746 13 13334736856042652150", "11552529 35 14044301221297179213", "12166972 35 17894634773027162460", "12553582 1 18341600556127457847", "12633257 1 16056875866437104357", "12760667 363 18342736321737482477", "12788726 201 18408600331773267434", "13103583 49 17845388768358318923", "13402501 40 18336266833943361787", "13544653 18 18411980291068397237", "13631057 29 18408038511512100475", "13740256 8 18411138060528962745", "13911882 115 17917156005153166942", "13941219 33 18340218397202465883", "14211702 104 18268711611346406182", "14251740 79 18040437698302917555", "14251757 5 18187928425578264195", "14787075 74 18335142050284371736", "14790565 3 17258498275744435873", "14931854 50 18188196629559593887", "15142383 8 13254803400206845698", "15352361 1 18410855499373841107", "15880784 105 16701439278359752317", "16110190 28 18270970145399221043", "17138139 8 17604702390966117066", "17349148 13 17822014198622700168", "17492 89 18268148661118593902", "17780758 139 18060425711878906081", "18927931 339 18201720634996181093", "200 152 18411416185478700704", "20101258 96 18342179946994883161", "20261772 1 17917424367135702455", "21054139 6 17966968322982510178", "21150785 3 18187376437240426462", "21236236 1 18412266107834888619", "21267235 1 18410862065983262798", "21403212 168 18270131128650261745", "221357 26 18335415829144314315", "221490 88 18410290345516868337", "22393880 68 17895463761211796861", "22950370 63 18340492269765308641", "23402539 116 18113899334155683676", "23559900 14 18410844460733449201", "238078 22 18410009910307300305", "3004659 81 18114176462746634645", "314194 84 18131062757756751388", "329604 57 18335706073784321308", "350125 39 18340770429343972816", "3737641 26 18201167554704045471", "4073 2 18339644434725978842", "445580 160 18341336626071507566", "474229 33 18412544306163301254", "5104073 3 18200588091207383512", "5283173 99 18186515488489983364", "531348 171 17097481004057041708", "54583773 228 18261120716812724182", "5486654 36 18411146848733807257", "6431902 208 18410291432349498023", "7062679 117 18409730634179466620", "7495541 125 17989199361532588568", "9709674 26 18127693721080315566", "9862886 166 18040718090610350170" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42992, 10, -2 }, { 1387, 10, -2 }, { 3, 10, 0 }, { 87, 10, -2 }, { 791, 10, -2 }, { 97, 10, -2 }, { -3, 10, -2 }, { -892, 10, -2 }, { -8, 10, -2 }, { -309, 10, -2 }, { 68, 10, -2 }, { -98, 10, -2 }, { 6, 10, -2 }, { 78, 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 { 943734, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2364, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 7, 26, 54, 46, 6, 52, 12, 34, 21, 10, 24, 45, 31, 30, 22, 33, 53, 36, 48, 43, 15, 40, 17, 25, 14, 50, 47, 29, 19, 28, 32, 37, 3, 49, 5, 42, 39, 27, 9, 2, 35, 20, 51, 41, 23, 16, 11, 18, 38, 13, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 -0.15", "11 0.05", "12 0.57", "13 -0.15", "14 -0.15", "15 0.17", "16 0.46", "17 0.55", "18 -0.11", "19 -0.04", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.01", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "3 -0.28", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "4 -0.55", "5 -0.57", "6 -0.85", "7 -0.14", "8 0.12", "9 0.2" } }, { 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 { 44, 10, -1 } }, { 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 6 donor", "3 5 6 16 cation", "5 1 5 15 16 18 rings", "5 3 19 20 21 22 rings", "5 4 7 8 9 12 rings", "6 7 8 10 11 13 14 rings" } } }, count { heavy-atom 22, 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 6 } } }