PC-Compounds ::= { { id { id cid 736098 }, 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 }, element { o, o, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 11, 33, 11, 4, 5, 8, 17, 6, 18, 19, 7, 20, 21, 9, 23, 24, 9, 25, 26, 10, 11, 22, 27, 28, 12, 13, 14, 29, 15, 30, 16, 31, 16, 32, 34 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 11, bottom 10, below 22, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 1371, 10, -4 }, { -1317, 10, -4 }, { 12061, 10, -4 }, { 2506, 10, -3 }, { 12888, 10, -4 }, { 37257, 10, -4 }, { 25105, 10, -4 }, { 74, 10, -4 }, { 37996, 10, -4 }, { -13159, 10, -4 }, { -69, 10, -4 }, { -23124, 10, -4 }, { -148, 10, -2 }, { -35254, 10, -4 }, { -26931, 10, -4 }, { -37159, 10, -4 }, { 11309, 10, -4 }, { 26276, 10, -4 }, { 24897, 10, -4 }, { 4063, 10, -4 }, { 13471, 10, -4 }, { 145, 10, -3 }, { 46381, 10, -4 }, { 36833, 10, -4 }, { 23961, 10, -4 }, { 25728, 10, -4 }, { 46456, 10, -4 }, { 3988, 10, -3 }, { -21738, 10, -4 }, { -7288, 10, -4 }, { -43222, 10, -4 }, { -28446, 10, -4 }, { 1282, 10, -4 }, { -46611, 10, -4 } }, y { { 30891, 10, -4 }, { 23807, 10, -4 }, { -588, 10, -4 }, { 7287, 10, -4 }, { -14399, 10, -4 }, { -572, 10, -4 }, { -22222, 10, -4 }, { 7246, 10, -4 }, { -14327, 10, -4 }, { 68, 10, -4 }, { 21233, 10, -4 }, { 1371, 10, -4 }, { -753, 10, -3 }, { -5208, 10, -4 }, { -14109, 10, -4 }, { -12948, 10, -4 }, { -1959, 10, -4 }, { 9706, 10, -4 }, { 16797, 10, -4 }, { -20543, 10, -4 }, { -13229, 10, -4 }, { 8367, 10, -4 }, { 5066, 10, -4 }, { -1736, 10, -4 }, { -24657, 10, -4 }, { -31734, 10, -4 }, { -19934, 10, -4 }, { -13152, 10, -4 }, { 7395, 10, -4 }, { -847, 10, -3 }, { -4296, 10, -4 }, { -20077, 10, -4 }, { 39881, 10, -4 }, { -18055, 10, -4 } }, z { { 7541, 10, -4 }, { -13818, 10, -4 }, { -1208, 10, -4 }, { 927, 10, -4 }, { 543, 10, -3 }, { -3831, 10, -4 }, { 666, 10, -4 }, { 4112, 10, -4 }, { 2722, 10, -4 }, { 1892, 10, -4 }, { -1915, 10, -4 }, { 1135, 10, -3 }, { -9511, 10, -4 }, { 9317, 10, -4 }, { -11543, 10, -4 }, { -213, 10, -3 }, { -1207, 10, -3 }, { 11564, 10, -4 }, { -451, 10, -3 }, { 3438, 10, -4 }, { 16333, 10, -4 }, { 14972, 10, -4 }, { -158, 10, -3 }, { -14731, 10, -4 }, { -9968, 10, -4 }, { 6073, 10, -4 }, { -141, 10, -3 }, { 13465, 10, -4 }, { 20278, 10, -4 }, { -17256, 10, -4 }, { 16641, 10, -4 }, { -20491, 10, -4 }, { 3617, 10, -4 }, { -3722, 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 "000B3B6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 346719, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25431, 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 { "10618630 7 18408605825257795954", "11132069 177 18202275875625977242", "11578080 2 17915713497210610497", "11806522 49 18127405872287767247", "12119455 92 12031508744147695891", "12553582 1 18412543206419668758", "13132413 78 18343026605233642385", "13583140 156 13686286955169829815", "15375462 189 18413394249704305170", "15906896 17 17697587797482532557", "16945 1 18268421511367742969", "1813 80 18339098028575203486", "18186145 218 16370727023778960662", "19422 9 18273501173441842162", "200 152 18187079529745055426", "20291156 8 18413390938258210862", "20361792 2 18410285921858666255", "20645477 70 18046333400211076455", "20711985 327 18342742948254887165", "20871998 184 18127130766668253460", "21061003 4 18334296491567237043", "21296965 67 18409165502282477501", "21339142 126 18339638915355490746", "21501502 16 18118127974693490880", "21634736 98 17840297049499526494", "22112679 90 18130804372624632401", "22445834 79 18272092759524155051", "2255824 54 18123191469914517629", "232386 152 17346040094714834975", "23388829 49 18412269453630431072", "23402539 116 18261108544021150330", "23419403 2 14575383951885014187", "23463225 33 18342741805741124710", "23526113 38 17458614649160009083", "23557571 272 18341336570231118598", "23559900 14 16199610012211126916", "23598291 2 18057328490475959133", "25610 137 18261117361404210734", "2748010 2 18337656534424049092", "34934 24 18338517439302016425", "6992083 37 18202291290321390995", "7364860 26 18126845138658816057", "77492 1 18059582441894224971", "81228 2 18117838802550284736", "83771 10 18409731754976130659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31753, 10, -2 }, { 623, 10, -2 }, { 254, 10, -2 }, { 106, 10, -2 }, { 62, 10, -2 }, { 169, 10, -2 }, { -11, 10, -2 }, { -392, 10, -2 }, { 31, 10, -2 }, { 71, 10, -2 }, { -16, 10, -2 }, { -64, 10, -2 }, { 1, 10, -1 }, { -49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 663655, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1776, 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 "2012.02.08" }, value ivec { 1, 12, 5, 6, 10, 9, 4, 8, 3, 2, 11, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "10 -0.14", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "34 0.15", "8 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 11 anion", "6 10 12 13 14 15 16 rings", "6 3 4 5 6 7 9 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }