PC-Compounds ::= { { id { id cid 13314 }, 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 }, element { cl, cl, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 18, 10, 33, 11, 8, 11, 15, 9, 10, 8, 9, 13, 14, 12, 11, 23, 18, 19, 16, 24, 17, 25, 26, 27, 28, 17, 29, 20, 21, 30, 22, 31, 22, 32, 34 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 3, top 6, bottom 11, below 23, 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, 34 }, conformers { { x { { -2505, 10, -4 }, { -11401, 10, -4 }, { 19534, 10, -4 }, { 27801, 10, -4 }, { 23667, 10, -4 }, { 1302, 10, -4 }, { 4355, 10, -4 }, { 16921, 10, -4 }, { -3599, 10, -4 }, { 15454, 10, -4 }, { 22696, 10, -4 }, { -18074, 10, -4 }, { -1506, 10, -4 }, { 229, 10, -2 }, { 32611, 10, -4 }, { 4788, 10, -4 }, { 16929, 10, -4 }, { -22451, 10, -4 }, { -27206, 10, -4 }, { -36088, 10, -4 }, { -40843, 10, -4 }, { -45285, 10, -4 }, { 18687, 10, -4 }, { -11014, 10, -4 }, { 32554, 10, -4 }, { 28148, 10, -4 }, { 42225, 10, -4 }, { 34448, 10, -4 }, { 21981, 10, -4 }, { -23915, 10, -4 }, { -39715, 10, -4 }, { -48006, 10, -4 }, { 15119, 10, -4 }, { -55904, 10, -4 } }, y { { 46772, 10, -4 }, { -14788, 10, -4 }, { -26703, 10, -4 }, { -27745, 10, -4 }, { -5282, 10, -4 }, { -15535, 10, -4 }, { 7448, 10, -4 }, { 7004, 10, -4 }, { -4848, 10, -4 }, { -1572, 10, -3 }, { -16995, 10, -4 }, { -5066, 10, -4 }, { 19776, 10, -4 }, { 1928, 10, -3 }, { -5385, 10, -4 }, { 31741, 10, -4 }, { 31493, 10, -4 }, { -9383, 10, -4 }, { -768, 10, -4 }, { -9401, 10, -4 }, { -788, 10, -4 }, { -5105, 10, -4 }, { -6745, 10, -4 }, { 20239, 10, -4 }, { 19654, 10, -4 }, { 192, 10, -4 }, { -1022, 10, -4 }, { -15606, 10, -4 }, { 40725, 10, -4 }, { 2494, 10, -4 }, { -12735, 10, -4 }, { 2528, 10, -4 }, { -34612, 10, -4 }, { -5127, 10, -4 } }, z { { -6862, 10, -4 }, { 22717, 10, -4 }, { -22216, 10, -4 }, { 2522, 10, -4 }, { 6892, 10, -4 }, { -10782, 10, -4 }, { -2652, 10, -4 }, { 3716, 10, -4 }, { -5479, 10, -4 }, { -14086, 10, -4 }, { -758, 10, -4 }, { -1891, 10, -4 }, { -6046, 10, -4 }, { 7192, 10, -4 }, { 18472, 10, -4 }, { -2758, 10, -4 }, { 3966, 10, -4 }, { 10592, 10, -4 }, { -11474, 10, -4 }, { 13523, 10, -4 }, { -8542, 10, -4 }, { 3955, 10, -4 }, { -19462, 10, -4 }, { -11259, 10, -4 }, { 12179, 10, -4 }, { 26767, 10, -4 }, { 15596, 10, -4 }, { 21917, 10, -4 }, { 669, 10, -3 }, { -21305, 10, -4 }, { 23213, 10, -4 }, { -16001, 10, -4 }, { -18679, 10, -4 }, { 6233, 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 "0000340200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 840594, 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 { 35572, 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 { "10366900 7 17606964176852655417", "108634 29 17834940984916025509", "10906281 52 18408042896763731272", "1100329 8 14730866342383198067", "11578080 2 16553914392972870945", "11582403 64 16167984896785035197", "11640471 11 17559119984953134073", "116883 192 18196369213067098453", "12293681 25 16836840544348387014", "12363563 72 18335421205789195811", "12403259 327 17460012171378140305", "12633257 1 17606666174625739937", "12788726 201 17903097541641717662", "13134695 92 18408314488951635053", "13140716 1 18053094309620114048", "13583140 156 17897432016407278323", "13681431 1 18268171840492035989", "13965767 371 17988909068518417154", "14223421 5 17827929738815891043", "14790565 3 18120094146039900732", "14866123 147 16965751651439310467", "14955137 171 18193849356150011544", "15420108 30 17984968539066914152", "16945 1 18339915008579884958", "17357779 13 18128533752111100382", "1813 80 17485962685729312742", "19049666 15 18113610192947108313", "20600515 1 17894906295989498548", "20739085 24 18411706516609813328", "21452121 99 17473551244235552758", "21524375 3 17474959099797039205", "21731228 192 17690570005635883321", "21756936 100 16672189215171456316", "22182313 1 17914596273680432950", "23184049 59 18343011233307871433", "23419403 2 17971442201082673948", "23558518 356 17975681797760825268", "23559900 14 17821731593990937198", "2748010 2 17913194370236899478", "3052486 1 17755020796255353357", "3060560 45 18200317757133355604", "31174 14 18189065355292808411", "350125 39 17545886391539036901", "35225 105 17325794490353800656", "3729539 64 17758719824312880844", "404807 78 17176044314747283109", "4409770 3 16760034133735868454", "474 4 18196935693852661641", "484985 159 15296559998444322218", "5283268 108 18338801104786089345", "57527306 92 15831203450236774601", "576247 118 18123219851206128590", "5845 1 14318240467475348028", "7364860 26 18270126832390800269", "81228 2 17977392633194375221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43479, 10, -2 }, { 581, 10, -2 }, { 416, 10, -2 }, { 169, 10, -2 }, { 624, 10, -2 }, { 466, 10, -2 }, { -16, 10, -2 }, { -154, 10, -2 }, { -146, 10, -2 }, { -387, 10, -2 }, { 106, 10, -2 }, { -5, 10, -2 }, { -129, 10, -2 }, { 99, 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 { 933293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2409, 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, 6, 5, 8, 7, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.59", "11 0.57", "12 0.09", "13 -0.15", "14 -0.15", "15 0.3", "16 0.18", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "4 -0.57", "5 -0.48", "6 -0.7", "7 0.09", "8 0.12", "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 { 14, 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "6 12 18 19 20 21 22 rings", "6 7 8 13 14 16 17 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }