PC-Compounds ::= { { id { id cid 174260 }, 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 }, element { s, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 3, 4, 7, 28, 6, 7, 10, 11, 12, 13, 9, 10, 15, 11, 16, 17, 18, 14, 19, 14, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, double, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 24971, 10, -4 }, { 23493, 10, -4 }, { 38556, 10, -4 }, { 19543, 10, -4 }, { 216, 10, -4 }, { -7735, 10, -4 }, { 14207, 10, -4 }, { -19973, 10, -4 }, { -27791, 10, -4 }, { -6059, 10, -4 }, { -21725, 10, -4 }, { -1459, 10, -4 }, { 20272, 10, -4 }, { 12454, 10, -4 }, { -26268, 10, -4 }, { -42703, 10, -4 }, { -541, 10, -4 }, { -27885, 10, -4 }, { -737, 10, -3 }, { 31055, 10, -4 }, { 17177, 10, -4 }, { -3269, 10, -3 }, { -32186, 10, -4 }, { -18783, 10, -4 }, { -4641, 10, -3 }, { -47333, 10, -4 }, { -46137, 10, -4 }, { 26187, 10, -4 } }, y { { -10607, 10, -4 }, { -17451, 10, -4 }, { -5592, 10, -4 }, { -19762, 10, -4 }, { 2076, 10, -4 }, { 13781, 10, -4 }, { 3281, 10, -4 }, { -11496, 10, -4 }, { 14, 10, -4 }, { -10488, 10, -4 }, { 12577, 10, -4 }, { 26345, 10, -4 }, { 15844, 10, -4 }, { 27354, 10, -4 }, { -25045, 10, -4 }, { -829, 10, -4 }, { -19798, 10, -4 }, { 21552, 10, -4 }, { 35477, 10, -4 }, { 17101, 10, -4 }, { 37135, 10, -4 }, { -26236, 10, -4 }, { -26618, 10, -4 }, { -33036, 10, -4 }, { -5828, 10, -4 }, { 9096, 10, -4 }, { -6266, 10, -4 }, { -11771, 10, -4 } }, z { { 794, 10, -4 }, { -13947, 10, -4 }, { 1879, 10, -4 }, { 10661, 10, -4 }, { 221, 10, -4 }, { -79, 10, -4 }, { 408, 10, -4 }, { 14, 10, -3 }, { -156, 10, -4 }, { 327, 10, -4 }, { -265, 10, -4 }, { -183, 10, -4 }, { 301, 10, -4 }, { 6, 10, -4 }, { 26, 10, -3 }, { -368, 10, -4 }, { 38, 10, -4 }, { -496, 10, -4 }, { -415, 10, -4 }, { 408, 10, -4 }, { -86, 10, -4 }, { 9047, 10, -4 }, { -8815, 10, -4 }, { 656, 10, -4 }, { 864, 10, -3 }, { -686, 10, -4 }, { -9228, 10, -4 }, { -21545, 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 "0002A8B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 424604, 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 { 30529, 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 { "10967382 1 18410291406452580499", "11471102 20 18337385041294310101", "11578080 2 17169804757661648948", "11680986 33 18338796844241607865", "116883 192 18270685264091438805", "12553582 1 18337386050216239106", "13140716 1 18338518642014100795", "13380535 21 18192721257145891337", "14115302 16 17749682826063160742", "14178342 30 18124303076518443601", "14252887 29 18272658917549225098", "14648413 74 18265052616520205961", "14790565 3 17764042263328700352", "15001771 113 18411987965747758713", "15375462 189 18186800249185306154", "15442244 35 18411983576734144369", "15536298 74 18270398407446833576", "15848700 24 18271800181903782829", "16945 1 18337671901816956065", "17990270 104 18338797947699978234", "193761 8 18266177429784329385", "19591789 44 16972534542997337993", "19868273 325 18337958878615143980", "20510252 161 18055631720242574072", "20645477 70 18268424823289065135", "20871998 184 18128810842105575652", "20871998 22 18270404884431342422", "21029758 11 18341603785832315469", "21267235 1 18410019822748869634", "21296965 67 18339078190147837849", "21501502 16 18267304420713066015", "221490 88 18191310591953665515", "22721475 48 18411984641479799788", "23184049 29 18410292527465535415", "2334 1 18193839464465568051", "23402539 116 18270103605144295159", "23419403 2 17554280870833632329", "23463225 33 18410573998173633021", "23552423 10 18263081183491842133", "23557571 272 18128822945872022398", "23559900 14 18341325699368588640", "2748010 2 18410289259058674757", "335352 9 18410291385531658285", "34934 24 18410283709908128802", "352729 6 17472691425683968704", "43471831 8 17832982024451648408", "5902787 121 18335132120198846114", "7364860 26 18270399524238726192", "74978 22 18410293640183798939", "81228 2 18195820561096391008", "8809292 202 18261394485273297051", "9709674 26 18193276510423388443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31551, 10, -2 }, { 549, 10, -2 }, { 292, 10, -2 }, { 75, 10, -2 }, { 197, 10, -2 }, { 65, 10, -2 }, { 7, 10, -2 }, { -213, 10, -2 }, { 4, 10, -2 }, { -79, 10, -2 }, { 0, 10, 0 }, { -29, 10, -2 }, { -27, 10, -2 }, { 7, 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 { 673817, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1768, 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 { "20", "1 1.49", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 0.14", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "28 0.5", "3 -0.65", "4 -0.65", "7 -0.01", "8 -0.14", "9 -0.14" } }, { 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 { 1, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 7 12 13 14 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 16, 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 } } }