PC-Compounds ::= { { id { id cid 20866865 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, o, n, 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, 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, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 9, 10, 16, 20, 23, 7, 8, 11, 11, 15, 16, 17, 36, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 12, 13, 33, 14, 16, 15, 34, 35, 18, 19, 21, 37, 22, 38, 21, 22, 39, 40, 24, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -6917, 10, -3 }, { 3425, 10, -4 }, { 67457, 10, -4 }, { -45621, 10, -4 }, { -36242, 10, -4 }, { 13062, 10, -4 }, { -46591, 10, -4 }, { -58467, 10, -4 }, { -56597, 10, -4 }, { -67834, 10, -4 }, { -34426, 10, -4 }, { -2207, 10, -3 }, { -10855, 10, -4 }, { -12319, 10, -4 }, { -25111, 10, -4 }, { 2353, 10, -4 }, { 26901, 10, -4 }, { 31315, 10, -4 }, { 36116, 10, -4 }, { 54157, 10, -4 }, { 44943, 10, -4 }, { 49744, 10, -4 }, { 71139, 10, -4 }, { 84692, 10, -4 }, { -49969, 10, -4 }, { -3695, 10, -3 }, { -57107, 10, -4 }, { -62918, 10, -4 }, { -58224, 10, -4 }, { -52924, 10, -4 }, { -77778, 10, -4 }, { -64227, 10, -4 }, { -21138, 10, -4 }, { -4069, 10, -4 }, { -26807, 10, -4 }, { 10965, 10, -4 }, { 24806, 10, -4 }, { 32815, 10, -4 }, { 47991, 10, -4 }, { 56877, 10, -4 }, { 71626, 10, -4 }, { 64035, 10, -4 }, { 87885, 10, -4 }, { 84399, 10, -4 }, { 92215, 10, -4 } }, y { { -18007, 10, -4 }, { -8808, 10, -4 }, { -2455, 10, -4 }, { -2917, 10, -4 }, { 18785, 10, -4 }, { 9222, 10, -4 }, { -13315, 10, -4 }, { 2433, 10, -4 }, { -23963, 10, -4 }, { -9057, 10, -4 }, { 5457, 10, -4 }, { -541, 10, -4 }, { 7666, 10, -4 }, { 21426, 10, -4 }, { 26442, 10, -4 }, { 1887, 10, -4 }, { 6243, 10, -4 }, { -5323, 10, -4 }, { 14882, 10, -4 }, { 39, 10, -3 }, { -8249, 10, -4 }, { 11956, 10, -4 }, { -16233, 10, -4 }, { -17919, 10, -4 }, { -8648, 10, -4 }, { -18121, 10, -4 }, { 8759, 10, -4 }, { 8529, 10, -4 }, { -31102, 10, -4 }, { -29588, 10, -4 }, { -5162, 10, -4 }, { -14587, 10, -4 }, { -11298, 10, -4 }, { 28429, 10, -4 }, { 3711, 10, -3 }, { 17666, 10, -4 }, { -12448, 10, -4 }, { 23931, 10, -4 }, { -17201, 10, -4 }, { 18724, 10, -4 }, { -19507, 10, -4 }, { -2253, 10, -3 }, { -28377, 10, -4 }, { -14556, 10, -4 }, { -11813, 10, -4 } }, z { { 3363, 10, -4 }, { -10221, 10, -4 }, { -752, 10, -4 }, { 6, 10, -2 }, { 1538, 10, -4 }, { 1294, 10, -4 }, { 10902, 10, -4 }, { -4117, 10, -4 }, { 6548, 10, -4 }, { -7675, 10, -4 }, { 175, 10, -4 }, { -1652, 10, -4 }, { -211, 10, -3 }, { -747, 10, -4 }, { 1039, 10, -4 }, { -4005, 10, -4 }, { 786, 10, -4 }, { -5643, 10, -4 }, { 6702, 10, -4 }, { -235, 10, -4 }, { -6154, 10, -4 }, { 6192, 10, -4 }, { -1179, 10, -4 }, { 5352, 10, -4 }, { 20238, 10, -4 }, { 12873, 10, -4 }, { -12969, 10, -4 }, { 3843, 10, -4 }, { 14685, 10, -4 }, { -2123, 10, -4 }, { -10078, 10, -4 }, { -16433, 10, -4 }, { -2806, 10, -4 }, { -1365, 10, -4 }, { 2063, 10, -4 }, { 6548, 10, -4 }, { -10506, 10, -4 }, { 1174, 10, -3 }, { -11496, 10, -4 }, { 10815, 10, -4 }, { -11622, 10, -4 }, { 4323, 10, -4 }, { 5108, 10, -4 }, { 1577, 10, -3 }, { 252, 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 "013E673100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889525, 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 { 40597, 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 { "10 15 18270671078621672944", "10066227 112 8502653701235721238", "10369192 42 8935005871750251019", "10411042 1 18337674217706889341", "11315181 36 17968101923222291269", "11524674 6 16845573136532201463", "11646440 116 16988841666742882178", "11963148 33 18410287042803991423", "12166972 35 17894633673204603716", "12236239 1 17894632569096951124", "12616971 3 17203602709996767444", "12760667 363 18412545431797770857", "13073987 5 16916793912242991638", "13288520 33 18407760352956913581", "13668630 136 17095525118789625883", "13685833 64 18342176653350071746", "13782708 43 18343304747505369222", "13862211 1 18341895238244479599", "1420 363 18413392059597791277", "14251764 18 18060136553274358532", "14556957 393 14996573837062843534", "14848160 23 18335982051704007357", "14849402 71 15482094098849809826", "15048467 5 9727635003251037706", "15183329 4 12396291565306059495", "15188451 53 18261108582316893460", "15716309 27 18202002153070198799", "17844677 252 18343308067246563888", "18222031 100 17385723608191979804", "18335252 98 18338518646741850936", "19433438 28 18343299262864034104", "19489759 90 17967532368147134981", "21130935 74 18270679741702713890", "21150785 3 17167583808576607132", "21267235 1 18272091583119730484", "21315763 28 18409729535432775244", "21623969 137 17847066575282781870", "21756936 100 12319732562448933901", "22224240 67 16200148802852195775", "22288116 15 12829780669382916457", "23402539 116 18335699468810448261", "23522609 53 18123786189778912192", "23559900 14 18189052161116851945", "23569943 247 17826790336080990410", "23576562 1 14129642019558009343", "25025965 108 18200295655058674871", "29717793 49 14634862038143362168", "3004659 81 17748825258448447045", "465052 167 18342461477615387420", "5104073 3 18201439129817614432", "5718773 13 18409446956359637626", "5758199 1 13686294678211780246", "59682541 35 18060131051737926322", "5969126 39 18342730815801016541", "59755656 215 18335138687146150446", "6328613 192 8574713511408182822", "636775 8 18409741655662128110", "9996256 80 18411982442952422914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46136, 10, -2 }, { 2201, 10, -2 }, { 229, 10, -2 }, { 83, 10, -2 }, { 1569, 10, -2 }, { 27, 10, -2 }, { 2, 10, -2 }, { -1548, 10, -2 }, { 174, 10, -2 }, { -159, 10, -2 }, { 42, 10, -2 }, { -2, 10, -1 }, { -16, 10, -2 }, { 82, 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 { 980149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2557, 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, 17, 3, 22, 8, 4, 11, 34, 31, 46, 9, 26, 5, 47, 20, 35, 18, 36, 40, 6, 16, 10, 44, 24, 33, 42, 41, 2, 29, 30, 43, 49, 48, 51, 39, 19, 32, 23, 27, 25, 45, 13, 7, 14, 21, 12, 38, 37, 50, 28, 15 } } } } }, 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 -0.56", "10 0.28", "11 0.41", "12 -0.15", "13 0.09", "14 -0.15", "15 0.16", "16 0.54", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "5 -0.62", "6 -0.55", "7 0.37", "8 0.37", "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 { 72, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 4 5 11 cation", "6 1 4 7 8 9 10 rings", "6 17 18 19 20 21 22 rings", "6 5 11 12 13 14 15 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 2 } } }