PC-Compounds ::= { { id { id cid 15681715 }, 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 }, element { cl, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 5, 15, 22, 7, 8, 9, 6, 7, 10, 11, 23, 16, 17, 15, 22, 13, 24, 14, 25, 13, 14, 18, 26, 27, 19, 28, 20, 29, 30, 31, 32, 21, 33, 21, 34, 35 }, order { single, double, single, triple, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -4236, 10, -4 }, { 9228, 10, -4 }, { -38544, 10, -4 }, { -12859, 10, -4 }, { 10666, 10, -4 }, { 24328, 10, -4 }, { 76, 10, -4 }, { -23998, 10, -4 }, { -14707, 10, -4 }, { 30963, 10, -4 }, { 30959, 10, -4 }, { 50764, 10, -4 }, { 44166, 10, -4 }, { 44161, 10, -4 }, { -3454, 10, -4 }, { -29368, 10, -4 }, { -29379, 10, -4 }, { 6488, 10, -3 }, { -4012, 10, -3 }, { -40133, 10, -4 }, { -45503, 10, -4 }, { -27891, 10, -4 }, { 1831, 10, -4 }, { 25968, 10, -4 }, { 2596, 10, -3 }, { 49211, 10, -4 }, { 49202, 10, -4 }, { -25295, 10, -4 }, { -25317, 10, -4 }, { 66951, 10, -4 }, { 6695, 10, -3 }, { 71752, 10, -4 }, { -44304, 10, -4 }, { -44326, 10, -4 }, { -53877, 10, -4 } }, y { { -40103, 10, -4 }, { -18198, 10, -4 }, { -25002, 10, -4 }, { -988, 10, -4 }, { -4755, 10, -4 }, { -97, 10, -4 }, { 4178, 10, -4 }, { 8244, 10, -4 }, { -14795, 10, -4 }, { 217, 10, -3 }, { 2159, 10, -4 }, { 8917, 10, -4 }, { 6671, 10, -4 }, { 666, 10, -3 }, { -2288, 10, -3 }, { 12693, 10, -4 }, { 12682, 10, -4 }, { 13726, 10, -4 }, { 21577, 10, -4 }, { 21567, 10, -4 }, { 26015, 10, -4 }, { -20439, 10, -4 }, { 14906, 10, -4 }, { 46, 10, -3 }, { 441, 10, -4 }, { 8373, 10, -4 }, { 8353, 10, -4 }, { 9329, 10, -4 }, { 9311, 10, -4 }, { 19896, 10, -4 }, { 19914, 10, -4 }, { 5207, 10, -4 }, { 2504, 10, -3 }, { 25022, 10, -4 }, { 32931, 10, -4 } }, z { { -6, 10, -4 }, { 8, 10, -4 }, { -15, 10, -4 }, { 7, 10, -4 }, { 9, 10, -4 }, { 4, 10, -4 }, { 8, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { 12081, 10, -4 }, { -12077, 10, -4 }, { -5, 10, -4 }, { 12077, 10, -4 }, { -12083, 10, -4 }, { 7, 10, -4 }, { -1208, 10, -3 }, { 12079, 10, -4 }, { -9, 10, -4 }, { -12081, 10, -4 }, { 12078, 10, -4 }, { -2, 10, -4 }, { -7, 10, -4 }, { 6, 10, -4 }, { 2159, 10, -3 }, { -21582, 10, -4 }, { 21551, 10, -4 }, { -21561, 10, -4 }, { -21587, 10, -4 }, { 21587, 10, -4 }, { -882, 10, -3 }, { 8788, 10, -4 }, { -1, 10, -4 }, { -21487, 10, -4 }, { 21482, 10, -4 }, { -4, 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 "00EF48B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689574, 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 { 25373, 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 { "10411042 1 17617941769432810803", "10493431 412 18410863122840785609", "10498660 4 18413389821809502104", "105312 117 18410012113308953900", "11796584 16 18342182164189284326", "12107183 9 18190448373770468810", "12236239 1 17604702404573386002", "12390115 104 18341342136023359400", "12403259 118 17530975673974138277", "12403259 415 17988640856833284984", "12788726 201 18045788046242963730", "12892183 10 16153708656983540568", "13140716 1 18265333910882008675", "13540713 4 18267603337536927607", "13540713 5 18265878199540197235", "13965767 371 17969499308175464060", "14142880 1 18261387867150511903", "14341114 328 16298687013406266660", "15042514 8 18049164667805783611", "15324884 4 17318187026211479373", "15342168 16 18193842548758937101", "16752209 62 18337662126450778683", "1741750 31 18412262813595004907", "17980427 23 17458070378066766509", "19784866 34 18341332176168513585", "204376 136 18337108964996453969", "20510252 161 18271527601699185003", "20645477 56 18412832403657543152", "21033648 29 17632006546655649440", "21236236 1 18411136965306930087", "21279426 13 18200886084913462566", "21756936 100 17417261939772731025", "22182313 1 18271824409614437279", "23402539 116 18268986673282712695", "23557571 272 18201446938632465364", "23559900 14 18201164274303124974", "23569917 315 18338509751332681767", "25147074 1 18336248068661559291", "283562 15 18338795723593383795", "3268164 11 18271519909317734447", "350125 39 18338239383409566489", "38570 142 17343809001002288065", "469060 322 18263096547122766403", "474 4 18196929981345542057", "5104073 3 18334006203808200810", "559249 180 18408599254633345770", "59755656 520 18341618083382415222", "6327066 14 18261667082790393285", "633830 44 17987241027627112829", "77188 2 17329711431951258775", "7808743 9 18409448072624093968", "9862522 239 17967805012233339725", "9981440 41 18335981995774994331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44466, 10, -2 }, { 1139, 10, -2 }, { 341, 10, -2 }, { 115, 10, -2 }, { 123, 10, -1 }, { 336, 10, -2 }, { 0, 10, 0 }, { -965, 10, -2 }, { 0, 10, 0 }, { -44, 10, -1 }, { 0, 10, 0 }, { 6, 10, -2 }, { -57, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 973405, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2391, 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 "2010.05.05" }, value ivec { 1, 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 -0.18", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.49", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 0.48", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.56", "33 0.15", "34 0.15", "35 0.15", "5 0.31", "7 -0.15", "9 0.07" } }, { 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 { 2, 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 { "5", "1 2 acceptor", "1 3 acceptor", "6 2 4 5 7 9 15 rings", "6 6 10 11 12 13 14 rings", "6 8 16 17 19 20 21 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 1 } } }