PC-Compounds ::= { { id { id cid 9815560 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 14, 33, 14, 9, 10, 32, 5, 7, 8, 15, 6, 9, 16, 10, 17, 18, 11, 19, 20, 12, 21, 22, 23, 24, 14, 25, 13, 26, 27, 13, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 9, below 16, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 6, bottom 14, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { -37356, 10, -4 }, { -3944, 10, -3 }, { -20168, 10, -4 }, { 1421, 10, -3 }, { -356, 10, -4 }, { -10096, 10, -4 }, { 18854, 10, -4 }, { 23254, 10, -4 }, { -5735, 10, -4 }, { -23092, 10, -4 }, { 33554, 10, -4 }, { 37947, 10, -4 }, { 42501, 10, -4 }, { -34077, 10, -4 }, { 1504, 10, -3 }, { -1369, 10, -4 }, { -66, 10, -2 }, { -11085, 10, -4 }, { 17411, 10, -4 }, { 12886, 10, -4 }, { 20473, 10, -4 }, { 22065, 10, -4 }, { -31, 10, -2 }, { -2336, 10, -4 }, { -26499, 10, -4 }, { 36683, 10, -4 }, { 34789, 10, -4 }, { 3944, 10, -3 }, { 44152, 10, -4 }, { 5286, 10, -3 }, { 42373, 10, -4 }, { -2526, 10, -3 }, { -44564, 10, -4 } }, y { { 16647, 10, -4 }, { -216, 10, -3 }, { -14871, 10, -4 }, { -868, 10, -4 }, { -3238, 10, -4 }, { 6626, 10, -4 }, { 13045, 10, -4 }, { -11807, 10, -4 }, { -16689, 10, -4 }, { -128, 10, -3 }, { 15447, 10, -4 }, { -9363, 10, -4 }, { 4508, 10, -4 }, { 4004, 10, -4 }, { -132, 10, -3 }, { -2548, 10, -4 }, { 9628, 10, -4 }, { 15659, 10, -4 }, { 1414, 10, -3 }, { 20874, 10, -4 }, { -21654, 10, -4 }, { -12238, 10, -4 }, { -18822, 10, -4 }, { -24964, 10, -4 }, { -145, 10, -3 }, { 25193, 10, -4 }, { 15833, 10, -4 }, { -10418, 10, -4 }, { -16992, 10, -4 }, { 6174, 10, -4 }, { 5066, 10, -4 }, { -21774, 10, -4 }, { 203, 10, -2 } }, z { { -1607, 10, -4 }, { 11104, 10, -4 }, { -2031, 10, -4 }, { -273, 10, -3 }, { 1216, 10, -4 }, { -5186, 10, -4 }, { 1787, 10, -4 }, { 3104, 10, -4 }, { -338, 10, -3 }, { -6623, 10, -4 }, { -1576, 10, -4 }, { -259, 10, -4 }, { 4166, 10, -4 }, { 2016, 10, -4 }, { -13684, 10, -4 }, { 1215, 10, -3 }, { -15142, 10, -4 }, { 928, 10, -4 }, { 12612, 10, -4 }, { -3027, 10, -4 }, { -812, 10, -4 }, { 14006, 10, -4 }, { -13808, 10, -4 }, { 2911, 10, -4 }, { -1704, 10, -3 }, { 2337, 10, -4 }, { -12469, 10, -4 }, { -11075, 10, -4 }, { 4578, 10, -4 }, { 1002, 10, -4 }, { 1512, 10, -3 }, { -7521, 10, -4 }, { 3953, 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 "0095C60800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 158557, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35576, 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 { "10130415 120 18343578534511543712", "10608611 8 18339636836686524844", "10980938 120 18410571790824148002", "11132069 177 18412255151584338840", "11471102 20 18411694375032004036", "11543360 7 14404890440487366280", "12251169 10 18408886256388466799", "12500047 106 18131060584862190310", "12932764 1 17603852404248170246", "13380535 21 18337394949715290150", "13675066 3 18334296465538905488", "13922767 16 18342171137937005840", "14004511 7 18202282502438332736", "14144814 61 18411415116052676690", "14289901 80 15719392806562725676", "14325111 11 18410853278305887548", "14445660 50 18412547647183347962", "14897335 6 18341889714383812822", "14943859 89 18060699489725725483", "15219456 202 18409167701268822886", "15309172 13 18411420600710381707", "15375462 189 18114453484042966730", "15442244 35 18268427928423332130", "15536298 74 18342174475458780822", "15775835 57 18410857676357666796", "16945 1 18335969879408299790", "17844478 74 17749387052976512236", "18186145 218 18202287991527843454", "20645477 56 18412258475899802820", "20645477 70 18339914909906894574", "21501502 16 18339636871077853422", "22485316 2 8718826479017185641", "22854114 111 18260828198393738262", "23402539 116 18059564776472327084", "23402655 69 18342454833570200684", "23463225 33 18409445882311449212", "23559900 14 18202561766435534594", "42 15 18186523193682229538", "5104073 3 18410851105558968682", "6430166 295 18411696565207030884", "69090 78 18413383254719967591", "7364860 26 18342174411108657182", "77779 3 18409730677097510414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 793, 10, -2 }, { 164, 10, -2 }, { 76, 10, -2 }, { 32, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 183, 10, -2 }, { -124, 10, -2 }, { -21, 10, -2 }, { 9, 10, -2 }, { 29, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 553099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1574, 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 "2012.02.08" }, value ivec { 1, 38, 41, 33, 10, 22, 37, 17, 7, 34, 12, 18, 19, 21, 24, 32, 26, 13, 14, 2, 39, 30, 23, 9, 40, 8, 20, 5, 27, 36, 4, 25, 16, 42, 35, 11, 15, 29, 31, 6, 3, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.65", "10 0.33", "14 0.66", "2 -0.57", "3 -0.9", "32 0.36", "33 0.5", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 14 anion", "5 3 5 6 9 10 rings", "6 4 7 8 11 12 13 rings" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }