PC-Compounds ::= { { id { id cid 24880821 }, 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 }, element { i, 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, h, h, h }, isotope { { aid 1, value 123 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21 }, aid2 { 19, 10, 13, 21, 36, 8, 9, 15, 6, 8, 7, 9, 11, 12, 16, 22, 17, 18, 17, 23, 18, 24, 14, 25, 26, 21, 27, 28, 19, 29, 20, 30, 31, 32, 20, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -75779, 10, -4 }, { 42077, 10, -4 }, { 8489, 10, -3 }, { -3407, 10, -3 }, { -20189, 10, -4 }, { -13173, 10, -4 }, { 984, 10, -4 }, { -32753, 10, -4 }, { -2149, 10, -3 }, { 28602, 10, -4 }, { 6576, 10, -4 }, { 9202, 10, -4 }, { 50276, 10, -4 }, { 63636, 10, -4 }, { -46229, 10, -4 }, { -44666, 10, -4 }, { 20385, 10, -4 }, { 23011, 10, -4 }, { -57515, 10, -4 }, { -56482, 10, -4 }, { 72707, 10, -4 }, { -19757, 10, -4 }, { 46, 10, -3 }, { 5059, 10, -4 }, { 45591, 10, -4 }, { 51869, 10, -4 }, { 62014, 10, -4 }, { 68621, 10, -4 }, { -45961, 10, -4 }, { -44093, 10, -4 }, { 24687, 10, -4 }, { 29018, 10, -4 }, { -65536, 10, -4 }, { 68068, 10, -4 }, { 74972, 10, -4 }, { 90476, 10, -4 } }, y { { 11411, 10, -4 }, { 4141, 10, -4 }, { 1304, 10, -4 }, { 4452, 10, -4 }, { -11986, 10, -4 }, { -371, 10, -4 }, { 783, 10, -4 }, { -8916, 10, -4 }, { 991, 10, -3 }, { 304, 10, -3 }, { 12937, 10, -4 }, { -10241, 10, -4 }, { -4168, 10, -4 }, { 2643, 10, -4 }, { 10448, 10, -4 }, { -16705, 10, -4 }, { 14066, 10, -4 }, { -9113, 10, -4 }, { 3095, 10, -4 }, { -11011, 10, -4 }, { -5718, 10, -4 }, { 203, 10, -2 }, { 21692, 10, -4 }, { -19818, 10, -4 }, { -601, 10, -3 }, { -13732, 10, -4 }, { 1251, 10, -3 }, { 477, 10, -3 }, { 20962, 10, -4 }, { -27179, 10, -4 }, { 23549, 10, -4 }, { -18006, 10, -4 }, { -16996, 10, -4 }, { -7511, 10, -4 }, { -15344, 10, -4 }, { -4262, 10, -4 } }, z { { 9468, 10, -4 }, { -8533, 10, -4 }, { 13099, 10, -4 }, { 1998, 10, -4 }, { -41, 10, -2 }, { -2097, 10, -4 }, { -374, 10, -3 }, { -1594, 10, -4 }, { 1668, 10, -4 }, { -6955, 10, -4 }, { -7689, 10, -4 }, { -1396, 10, -4 }, { -329, 10, -4 }, { 219, 10, -3 }, { 5195, 10, -4 }, { -1944, 10, -4 }, { -9297, 10, -4 }, { -3005, 10, -4 }, { 4867, 10, -4 }, { 1128, 10, -4 }, { 11067, 10, -4 }, { 4154, 10, -4 }, { -9719, 10, -4 }, { 1668, 10, -4 }, { 9428, 10, -4 }, { -5445, 10, -4 }, { 6715, 10, -4 }, { -7354, 10, -4 }, { 7836, 10, -4 }, { -4693, 10, -4 }, { -12401, 10, -4 }, { -1343, 10, -4 }, { 843, 10, -4 }, { 20819, 10, -4 }, { 6374, 10, -4 }, { 18788, 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 "017BA6B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 526, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40711, 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 18411139151872759672", "10066227 49 12540958674598449072", "106641 1 17632292414956622418", "11089746 13 17989204854822166069", "11315181 36 18408886264909810081", "12236239 1 18335708268929341013", "125118 31 17775287175273063896", "12838862 33 18341321215944724109", "13403585 85 17846499218508428329", "13533116 47 14979686447231243918", "13668630 136 14923943432153012368", "13685833 64 16008751303546698488", "13862211 1 18040151829817190726", "14251764 18 18333732446929963756", "14251764 46 18411699880763332978", "14729087 3 17775568611594750185", "14849402 71 18265617761635289488", "15048467 5 13901906722301359802", "15461852 350 17131827694778711565", "15716309 27 17894068507015791332", "17093844 174 18131633387913570635", "1818759 1 17167864128713933490", "18335252 114 13542460973982216282", "2026 5 14129324154103915024", "20735858 18 18410853261848860674", "21130935 74 18272655623584141782", "21150785 3 11095880466910733561", "21267235 1 18337122240998919855", "22224240 67 17989201556139628934", "23035841 295 17749108898083406786", "23402539 116 18272653463515454157", "23522609 53 17751671855345969524", "23559900 14 18130786785266402993", "23576562 1 11599134674628139952", "246663 6 14490195998609897921", "300161 21 17561084687677892407", "335352 9 18410298025567039237", "3545911 37 18341338820957414397", "4073 2 18042133204998649123", "4214541 1 18411144649762948037", "4340502 62 17132398315839246222", "5104073 3 18265342870367924001", "559249 180 18334575759310786559", "59682541 35 18261671563142259936", "59755656 520 16877666790415504155", "636775 72 17417817197719852737", "67856867 119 18339364187656857901", "9953998 17 18201433692452236322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4224, 10, -1 }, { 2136, 10, -2 }, { 142, 10, -2 }, { 97, 10, -2 }, { 1813, 10, -2 }, { 13, 10, -2 }, { -14, 10, -2 }, { -231, 10, -2 }, { -1042, 10, -2 }, { -165, 10, -2 }, { 12, 10, -2 }, { 93, 10, -2 }, { -17, 10, -2 }, { -96, 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 { 892038, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2421, 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, 12, 11, 3, 14, 6, 15, 16, 7, 4, 5, 8, 10, 13, 9, 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 { "29", "1 -0.09", "10 0.08", "11 -0.15", "12 -0.15", "13 0.28", "15 -0.18", "16 -0.11", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.36", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.4", "4 0.33", "5 -0.57", "6 0.17", "7 0.05", "8 0.14", "9 -0.3" } }, { 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 { 5, 10, 0 } }, { 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "3 4 5 8 cation", "5 4 5 6 8 9 rings", "6 4 8 15 16 19 20 rings", "6 7 10 11 12 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 1 } } }