PC-Compounds ::= { { id { id cid 44368 }, 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 { c, c, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 7, 8, 5, 10, 9, 11, 6, 15, 9, 13, 12, 16, 14, 17, 22, 12, 23, 14, 24, 25, 18, 21, 26, 20, 27, 19, 28, 19, 29, 20, 30, 31, 32, 33, 34, 35 }, order { single, double, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 4985, 10, -4 }, { 19149, 10, -4 }, { -3511, 10, -4 }, { -552, 10, -4 }, { -1778, 10, -3 }, { -23065, 10, -4 }, { 24996, 10, -4 }, { 27523, 10, -4 }, { -14436, 10, -4 }, { 2793, 10, -4 }, { 7875, 10, -4 }, { 16692, 10, -4 }, { -36965, 10, -4 }, { 21732, 10, -4 }, { -27172, 10, -4 }, { 38965, 10, -4 }, { 41458, 10, -4 }, { -45865, 10, -4 }, { 47134, 10, -4 }, { -40965, 10, -4 }, { -4299, 10, -3 }, { -18331, 10, -4 }, { -3023, 10, -4 }, { 3723, 10, -4 }, { 209, 10, -2 }, { 27941, 10, -4 }, { -23926, 10, -4 }, { 43608, 10, -4 }, { 48031, 10, -4 }, { -56615, 10, -4 }, { 57937, 10, -4 }, { -47821, 10, -4 }, { -39995, 10, -4 }, { -39994, 10, -4 }, { -53946, 10, -4 } }, y { { -1316, 10, -4 }, { 106, 10, -4 }, { 10067, 10, -4 }, { -14302, 10, -4 }, { 8257, 10, -4 }, { -489, 10, -3 }, { 12954, 10, -4 }, { -11315, 10, -4 }, { -15898, 10, -4 }, { 22721, 10, -4 }, { -255, 10, -2 }, { 24155, 10, -4 }, { -701, 10, -3 }, { -24036, 10, -4 }, { 18885, 10, -4 }, { 14267, 10, -4 }, { -9724, 10, -4 }, { 3683, 10, -4 }, { 2992, 10, -4 }, { 16644, 10, -4 }, { -20739, 10, -4 }, { -26065, 10, -4 }, { 31906, 10, -4 }, { -35562, 10, -4 }, { 3419, 10, -3 }, { -3297, 10, -3 }, { 29259, 10, -4 }, { 24106, 10, -4 }, { -18395, 10, -4 }, { 2109, 10, -4 }, { 4114, 10, -4 }, { 25068, 10, -4 }, { -26277, 10, -4 }, { -26269, 10, -4 }, { -20421, 10, -4 } }, z { { -2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { -8957, 10, -4 }, { 8971, 10, -4 }, { 5, 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 "0000AD5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 80205, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25526, 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 { "10062212 137 18411692188630101019", "10411042 1 17545883724380956359", "10608611 8 18409446960332513589", "10616163 171 18411983580934328487", "10863032 1 18411981325680547305", "10967382 1 18410856516953880196", "11471102 20 18410570669473654516", "11578080 2 16880181213840116006", "11806522 49 18409448119752182951", "12011746 2 18410294700914010404", "12403259 226 18339356487160187249", "12403260 363 18337666537360598863", "12838862 33 18339059546048474128", "13132413 78 18413107242804448957", "13140716 1 18338791209175859482", "138480 1 18122624946954669698", "13862211 1 18410288108334798794", "14223421 5 18410013226058774647", "14790565 3 18337117881644609316", "15196674 1 18410855464665767686", "15442244 35 18267585693615297761", "15536298 74 18342739593985623182", "1601671 61 18410856538518504392", "16945 1 18266741478959228102", "17492 89 18411700980666338327", "1813 80 17167867443405260580", "19591789 44 18411136986655068518", "200 152 18131346423683747437", "20028762 73 18057883739285007047", "20691752 17 17603867784241032179", "20905425 154 18196655099212111740", "21267235 1 18411146830773170262", "21279426 13 18339082558430083302", "21421861 104 17753046098998734226", "221490 88 18409174328530182051", "2334 1 18410855460165098048", "23366157 5 18041564620401673362", "23402539 116 18342450448413723342", "23559900 14 18197494022326625646", "2748010 2 18410858776291281310", "335352 9 18266740186163529428", "34934 24 18338229358507218775", "350125 39 18410859901720620273", "3545911 37 18410293593028933413", "3680242 22 18190741934062359962", "4214541 1 18410856547098032385", "4280585 95 17695356867427148782", "474 4 18040439914194623564", "5104073 3 18410855455843757954", "59755656 215 18408602539924222037", "6138700 20 18338520725638072774", "7364860 26 18340768156567470094", "9709674 26 18410017645327375827", "9981440 41 17327736704820454512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43217, 10, -2 }, { 864, 10, -2 }, { 286, 10, -2 }, { 62, 10, -2 }, { 2, 10, 0 }, { 25, 10, -2 }, { 0, 10, 0 }, { -17, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 1014387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1981, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "20 -0.15", "21 0.14", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "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 { 0, 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", "6 1 2 3 7 10 12 rings", "6 1 2 4 8 11 14 rings", "6 1 3 4 5 6 9 rings", "6 2 7 8 16 17 19 rings", "6 5 6 13 15 18 20 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 0, covalent-unit 1, tautomers 1 } } }