PC-Compounds ::= { { id { id cid 60403203 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 15, 22, 14, 18, 7, 14, 24, 8, 18, 30, 7, 8, 11, 9, 10, 12, 23, 12, 25, 26, 27, 28, 29, 14, 15, 16, 17, 19, 31, 20, 32, 21, 20, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -22283, 10, -4 }, { -17669, 10, -4 }, { 60143, 10, -4 }, { -6882, 10, -4 }, { 40328, 10, -4 }, { 16768, 10, -4 }, { 6826, 10, -4 }, { 30205, 10, -4 }, { 10321, 10, -4 }, { 33701, 10, -4 }, { 13016, 10, -4 }, { 23758, 10, -4 }, { -31024, 10, -4 }, { -18066, 10, -4 }, { -32714, 10, -4 }, { -41831, 10, -4 }, { -45211, 10, -4 }, { 54174, 10, -4 }, { -54329, 10, -4 }, { -56019, 10, -4 }, { 61729, 10, -4 }, { -2494, 10, -3 }, { 3286, 10, -4 }, { -882, 10, -3 }, { 43835, 10, -4 }, { 4085, 10, -4 }, { 20485, 10, -4 }, { 1131, 10, -3 }, { 26482, 10, -4 }, { 37464, 10, -4 }, { -40728, 10, -4 }, { -47287, 10, -4 }, { -62743, 10, -4 }, { -65756, 10, -4 }, { 5906, 10, -3 }, { 59277, 10, -4 }, { 72489, 10, -4 }, { -15546, 10, -4 }, { -32172, 10, -4 }, { -27891, 10, -4 } }, y { { -15949, 10, -4 }, { 23567, 10, -4 }, { 3526, 10, -4 }, { 3307, 10, -4 }, { -8814, 10, -4 }, { -2914, 10, -4 }, { 6688, 10, -4 }, { 64, 10, -3 }, { 19844, 10, -4 }, { 13795, 10, -4 }, { -17039, 10, -4 }, { 23397, 10, -4 }, { 5096, 10, -4 }, { 11544, 10, -4 }, { -8424, 10, -4 }, { 12632, 10, -4 }, { -14409, 10, -4 }, { -6903, 10, -4 }, { 6647, 10, -4 }, { -6874, 10, -4 }, { -19681, 10, -4 }, { -29678, 10, -4 }, { 27889, 10, -4 }, { -6347, 10, -4 }, { 17376, 10, -4 }, { -17666, 10, -4 }, { -22247, 10, -4 }, { -22721, 10, -4 }, { 33646, 10, -4 }, { -18358, 10, -4 }, { 23168, 10, -4 }, { -24841, 10, -4 }, { 12509, 10, -4 }, { -11524, 10, -4 }, { -27186, 10, -4 }, { -23437, 10, -4 }, { -17804, 10, -4 }, { -34122, 10, -4 }, { -30823, 10, -4 }, { -35141, 10, -4 } }, z { { -6664, 10, -4 }, { -3824, 10, -4 }, { -814, 10, -4 }, { 1055, 10, -4 }, { 2463, 10, -4 }, { 1788, 10, -4 }, { -9, 10, -3 }, { 62, 10, -3 }, { -3138, 10, -4 }, { -2427, 10, -4 }, { 5056, 10, -4 }, { -4306, 10, -4 }, { 828, 10, -4 }, { -783, 10, -4 }, { -2154, 10, -4 }, { 5408, 10, -4 }, { -556, 10, -4 }, { 1653, 10, -4 }, { 7006, 10, -4 }, { 4024, 10, -4 }, { 4312, 10, -4 }, { -9458, 10, -4 }, { -4685, 10, -4 }, { 342, 10, -3 }, { -3509, 10, -4 }, { 11342, 10, -4 }, { 11101, 10, -4 }, { -4141, 10, -4 }, { -6666, 10, -4 }, { 4321, 10, -4 }, { 7845, 10, -4 }, { -2668, 10, -4 }, { 10584, 10, -4 }, { 5275, 10, -4 }, { -3183, 10, -4 }, { 14287, 10, -4 }, { 3779, 10, -4 }, { -12913, 10, -4 }, { -17603, 10, -4 }, { -435, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0399AE0300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 888021, 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 { 35522, 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 { "10616163 171 18198064875120007759", "10622 236 17913189138872775495", "11405975 8 18272088348265623192", "11524674 6 16917064447542816238", "11578080 2 17272841268063976562", "12107183 9 18339930290511868185", "12236239 1 18413390933973598400", "12553582 1 18334842918607442923", "12633257 1 18342741831716384199", "13140716 1 18339643468047133403", "13167823 11 18408885165366585857", "13288520 33 18408886222287308133", "13551218 46 18340488880873030111", "13862211 1 18188207607627487882", "14341114 176 18412266129647412968", "14420673 8 18339366270695027246", "15196674 1 18410012177917949321", "15209289 33 18260827107361528794", "16110190 28 18412827996904948902", "17492 89 18121218942065678027", "17857418 61 18411417323650055668", "1813 80 17676496008103405830", "19141452 34 18342738528701975575", "200 152 18413108363954469505", "20028762 73 18341609339025050070", "20612939 158 18114465655563662484", "21267235 1 18408329877655880619", "21709351 56 18113896048363401349", "221490 88 18190466145796240106", "23035841 295 18412265004519059746", "23402539 116 18334573525278783764", "23522609 53 18118999977187748420", "23559900 14 18337383932955669833", "23566358 27 18189901005067048493", "23622692 118 18129369574733694727", "3004659 81 18187362138192114649", "335352 9 18410573972635905773", "338550 245 18408890650340808838", "350125 39 18410013234369504636", "351380 3 18259982656772298034", "4073 2 18116154553269563826", "4214541 1 18410856551583059705", "4325135 7 18334017207678001516", "4340502 62 15482670161390989844", "465052 167 18410296891785375910", "5104073 3 18342462585843648345", "559249 180 18410008806595384395", "59755656 215 18130795516787352814", "67856867 119 18340205322979781016", "9981440 41 17255961693992609936", "999808 66 17968391103750334747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 1379, 10, -2 }, { 26, 10, -1 }, { 75, 10, -2 }, { 674, 10, -2 }, { 41, 10, -2 }, { 2, 10, -2 }, { 459, 10, -2 }, { -225, 10, -2 }, { 0, 10, 0 }, { 53, 10, -2 }, { -26, 10, -2 }, { 13, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 906692, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2354, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 17, 24, 12, 9, 21, 20, 11, 23, 5, 14, 7, 16, 22, 8, 19, 10, 18, 15, 2, 6, 13, 4, 1 } } } } }, 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 -0.36", "10 -0.15", "11 0.14", "12 -0.15", "13 0.09", "14 0.54", "15 0.08", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.06", "22 0.28", "23 0.15", "24 0.37", "25 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.55", "5 -0.55", "6 -0.14", "7 0.12", "8 0.12", "9 -0.15" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 13 15 16 17 19 20 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 22, 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 6 } } }