PC-Compounds ::= { { id { id cid 52374572 }, 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, c, 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, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 17, 6, 9, 8, 10, 16, 18, 23, 7, 8, 11, 13, 12, 10, 24, 25, 26, 27, 14, 28, 14, 30, 15, 29, 31, 16, 23, 18, 19, 20, 21, 32, 22, 33, 22, 34, 35 }, order { single, single, single, single, single, single, double, single, triple, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 7, lbottom 29, right 15, rtop 16, rbottom 23, parity same, type planar } }, 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 { { -28913, 10, -4 }, { 22842, 10, -4 }, { 36161, 10, -4 }, { -9292, 10, -4 }, { -11422, 10, -4 }, { 2306, 10, -3 }, { 16644, 10, -4 }, { 2942, 10, -3 }, { 26535, 10, -4 }, { 38918, 10, -4 }, { 16341, 10, -4 }, { 28995, 10, -4 }, { 10059, 10, -4 }, { 22461, 10, -4 }, { -286, 10, -3 }, { -12389, 10, -4 }, { -32576, 10, -4 }, { -20768, 10, -4 }, { -45004, 10, -4 }, { -21449, 10, -4 }, { -45401, 10, -4 }, { -33789, 10, -4 }, { -7571, 10, -4 }, { 28478, 10, -4 }, { 18044, 10, -4 }, { 47283, 10, -4 }, { 42053, 10, -4 }, { 1134, 10, -3 }, { 16636, 10, -4 }, { 33808, 10, -4 }, { 22173, 10, -4 }, { -54112, 10, -4 }, { -12436, 10, -4 }, { -5492, 10, -3 }, { -34291, 10, -4 } }, y { { -1458, 10, -3 }, { -4301, 10, -4 }, { 19648, 10, -4 }, { 1387, 10, -4 }, { -45824, 10, -4 }, { -387, 10, -4 }, { -8672, 10, -4 }, { 11277, 10, -4 }, { 6351, 10, -4 }, { 13396, 10, -4 }, { -5122, 10, -4 }, { 14888, 10, -4 }, { -21015, 10, -4 }, { 6666, 10, -4 }, { -22443, 10, -4 }, { -11174, 10, -4 }, { 2167, 10, -4 }, { 9165, 10, -4 }, { 8648, 10, -4 }, { 23141, 10, -4 }, { 22483, 10, -4 }, { 29655, 10, -4 }, { -35353, 10, -4 }, { 2003, 10, -4 }, { 13238, 10, -4 }, { 6422, 10, -4 }, { 21212, 10, -4 }, { -11414, 10, -4 }, { -29701, 10, -4 }, { 24007, 10, -4 }, { 9426, 10, -4 }, { 3113, 10, -4 }, { 28838, 10, -4 }, { 27693, 10, -4 }, { 40412, 10, -4 } }, z { { 2653, 10, -4 }, { -14326, 10, -4 }, { -5375, 10, -4 }, { -2378, 10, -4 }, { -7053, 10, -4 }, { -1193, 10, -4 }, { 8019, 10, -4 }, { 3128, 10, -4 }, { -23127, 10, -4 }, { -1794, 10, -3 }, { 21507, 10, -4 }, { 16598, 10, -4 }, { 3923, 10, -4 }, { 25782, 10, -4 }, { 78, 10, -4 }, { -165, 10, -4 }, { 807, 10, -4 }, { -1854, 10, -4 }, { 1652, 10, -4 }, { -3732, 10, -4 }, { -246, 10, -4 }, { -2904, 10, -4 }, { -3855, 10, -4 }, { -3298, 10, -3 }, { -24034, 10, -4 }, { -16622, 10, -4 }, { -24929, 10, -4 }, { 28835, 10, -4 }, { 394, 10, -3 }, { 20026, 10, -4 }, { 36283, 10, -4 }, { 3724, 10, -4 }, { -5811, 10, -4 }, { 367, 10, -4 }, { -4352, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031F2C2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68173, 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 { 40712, 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 18127722441542506627", "10498660 4 18409450306107067805", "10670039 82 18334863843682945116", "10764073 3 17768497553838250018", "11582403 64 16339145781554476786", "11640471 11 17822006570729114468", "11720765 8 17415851184955767220", "11725454 13 16914499373025154370", "12173636 292 18411692193294151863", "12553582 1 17977381965071073059", "12633257 1 14779265349637206032", "12788726 201 17899132995107980723", "13134695 92 17120551932205093199", "13224815 77 18334010554367711513", "13878862 14 17545027218578382373", "13965767 371 17895464835207160060", "14787075 74 16593393727814945787", "151778 21 18194976145014799425", "15664445 248 17331399186705619014", "15961568 22 17188120735462836480", "16752209 62 18337387253228756863", "1813 80 17262162934961904483", "18186145 218 17918277532603622577", "20715895 44 17172905256135945797", "22149856 69 18268430141244762441", "23557571 272 17914333725806859754", "23559900 14 17976817589324938503", "238 59 16056876970233254052", "2637199 183 18115605767733286028", "350125 39 18338517439249554563", "3797600 57 17387435611993836337", "38570 142 16951716712471232788", "458136 41 18197794206386197091", "474 4 16950576509621816780", "57100710 29 18114463486715662124", "633830 44 17418093183596041305", "6442390 28 18342461452288968067", "7097593 13 17388799904255765715", "7364860 26 17908981011520077615", "7808743 9 18266178512127202712", "81228 2 17981885555855359995", "8988823 20 14996292418347649509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45548, 10, -2 }, { 759, 10, -2 }, { 388, 10, -2 }, { 178, 10, -2 }, { 382, 10, -2 }, { 391, 10, -2 }, { 37, 10, -2 }, { -684, 10, -2 }, { -81, 10, -2 }, { 255, 10, -2 }, { -98, 10, -2 }, { -282, 10, -2 }, { -54, 10, -2 }, { -35, 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 { 100281, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2458, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 14, 32, 5, 33, 7, 28, 22, 12, 18, 31, 20, 19, 30, 24, 29, 25, 27, 26, 6, 21, 8, 17, 2, 13, 16, 15, 11, 9, 10, 3, 4 } } } } }, 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 0.28", "11 -0.15", "12 -0.15", "13 -0.18", "14 -0.15", "15 0.11", "16 0.33", "17 0.04", "18 0.23", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.49", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.56", "6 0.08", "7 0.03", "8 0.08", "9 0.28" } }, { 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 { 28, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 16 17 18 rings", "6 17 18 19 20 21 22 rings", "6 2 3 6 8 9 10 rings", "6 6 7 8 11 12 14 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }