PC-Compounds ::= { { id { id cid 70510339 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 13, 14, 15, 16, 13, 16, 6, 7, 8, 9, 18, 10, 19, 12, 20, 11, 21, 11, 22, 23, 13, 24, 15, 25, 26, 17, 27, 28, 29 }, order { single, single, single, single, double, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 5, lbottom 20, right 12, rtop 24, rbottom 13, parity opposite, type planar }, planar { left 14, ltop 1, lbottom 25, right 15, rtop 2, rbottom 26, parity any, type planar } }, 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 }, conformers { { x { { 12591, 10, -4 }, { 48955, 10, -4 }, { 4848, 10, -4 }, { 554, 10, -2 }, { -34615, 10, -4 }, { -3732, 10, -3 }, { -44739, 10, -4 }, { -21238, 10, -4 }, { -5015, 10, -3 }, { -57568, 10, -4 }, { -60274, 10, -4 }, { -9951, 10, -4 }, { 3167, 10, -4 }, { 25461, 10, -4 }, { 36225, 10, -4 }, { 57815, 10, -4 }, { 71393, 10, -4 }, { -29814, 10, -4 }, { -42819, 10, -4 }, { -20584, 10, -4 }, { -52276, 10, -4 }, { -65453, 10, -4 }, { -70266, 10, -4 }, { -9911, 10, -4 }, { 26173, 10, -4 }, { 35466, 10, -4 }, { 75037, 10, -4 }, { 78361, 10, -4 }, { 7088, 10, -3 } }, y { { 1362, 10, -4 }, { -1195, 10, -4 }, { -19834, 10, -4 }, { 13733, 10, -4 }, { -2215, 10, -4 }, { 984, 10, -3 }, { -8818, 10, -4 }, { -7901, 10, -4 }, { 15293, 10, -4 }, { -3366, 10, -4 }, { 869, 10, -3 }, { -1058, 10, -4 }, { -7976, 10, -4 }, { -3624, 10, -4 }, { 3735, 10, -4 }, { 4747, 10, -4 }, { -1413, 10, -4 }, { 1523, 10, -3 }, { -18217, 10, -4 }, { -18515, 10, -4 }, { 24656, 10, -4 }, { -8505, 10, -4 }, { 12929, 10, -4 }, { 9574, 10, -4 }, { -13968, 10, -4 }, { 14183, 10, -4 }, { 395, 10, -4 }, { 3155, 10, -4 }, { -12134, 10, -4 } }, z { { 6035, 10, -4 }, { 4549, 10, -4 }, { 316, 10, -4 }, { -12119, 10, -4 }, { -807, 10, -4 }, { 5667, 10, -4 }, { -7769, 10, -4 }, { -298, 10, -4 }, { 5181, 10, -4 }, { -8256, 10, -4 }, { -1781, 10, -4 }, { 2608, 10, -4 }, { 2714, 10, -4 }, { 6647, 10, -4 }, { 3942, 10, -4 }, { -4161, 10, -4 }, { -2467, 10, -4 }, { 11372, 10, -4 }, { -12888, 10, -4 }, { -26, 10, -2 }, { 10259, 10, -4 }, { -13677, 10, -4 }, { -2152, 10, -4 }, { 4735, 10, -4 }, { 9707, 10, -4 }, { 1275, 10, -4 }, { 7676, 10, -4 }, { -9554, 10, -4 }, { -4527, 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 "0433E70300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 487456, 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 { 15223, 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 { "100836 57 18335423465025934728", "10354089 29 16081088186744723828", "106641 1 14418142828588744697", "10670039 82 18272088257961040489", "10730089 173 18272370854161325641", "11315181 36 18114183064528080603", "12091667 2 18343865528505554787", "12236239 1 18260827102850153643", "12596602 18 16008746901021130385", "12670543 26 17917997152854115126", "13167372 99 18040995099232646356", "13288520 33 10015862081437578443", "13533116 47 16081355325199910856", "13631057 29 17895757439140655683", "13668630 136 14548739516779592204", "13862211 1 10519984863578802857", "13955234 65 16515952697968144680", "13964095 4 18131635577993333612", "1420 363 14692573234125965140", "14251752 14 18060700568226760054", "14528608 73 18341890813927056560", "15048467 5 18186519899400219365", "15183329 4 18202569454120844522", "15348495 7 14129352822461884444", "15716309 27 9583519815254374576", "15778101 99 17989210309646903721", "17834072 8 17418374696868442752", "17834076 25 18335138691588174226", "17857418 61 10375871870189056748", "18643901 69 16558459895065663583", "19489759 90 17846780706681004153", "20281389 69 18186515501675747456", "20621476 8 18260547784542994726", "21267235 1 18131348657541546911", "22224240 67 14851606596046737545", "2297311 6 17346880061885619257", "23035841 295 16917349251445916167", "23081809 10 18408877430135988026", "23198884 109 18413108363875036315", "23402539 116 18131347518499611196", "23559900 14 16844997013576219531", "2767999 5 18261108582295989388", "29717793 49 15123514713789630800", "3004659 81 18271247128278256414", "351380 3 10952051143220789413", "3545911 37 18131067130719195779", "542803 24 18260264148575267938", "59682541 35 13118294693295603244", "59755656 215 17346600755234410126", "59755656 520 18259980487598126659", "7062679 6 18410015403433484193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 1887, 10, -2 }, { 129, 10, -2 }, { 87, 10, -2 }, { 1787, 10, -2 }, { 4, 10, -2 }, { 11, 10, -2 }, { -508, 10, -2 }, { 451, 10, -2 }, { -91, 10, -2 }, { 2, 10, -2 }, { 22, 10, -2 }, { -9, 10, -2 }, { -108, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 669655, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1849, 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 { 1, 14, 22, 26, 3, 15, 24, 5, 20, 2, 19, 9, 33, 27, 12, 13, 11, 30, 41, 40, 28, 31, 8, 17, 6, 16, 23, 10, 34, 29, 4, 7, 18, 36, 37, 32, 25, 21, 38, 35, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.14", "13 0.71", "14 -0.07", "15 -0.07", "16 0.66", "17 0.06", "18 0.15", "19 0.15", "2 -0.23", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "4 -0.57", "5 0.03", "6 -0.15", "7 -0.15", "8 -0.18", "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 { "3", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 9 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }