PC-Compounds ::= { { id { id cid 6897897 }, 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 { cl, o, o, o, n, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 14, 6, 7, 9, 20, 5, 34, 19, 8, 21, 22, 9, 10, 14, 15, 12, 13, 23, 12, 13, 19, 24, 25, 16, 17, 26, 18, 27, 18, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 19, rtop 11, rbottom 30, parity same, 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, 30, 31, 32, 33, 34 }, conformers { { x { { 21174, 10, -4 }, { 7488, 10, -4 }, { -5752, 10, -4 }, { -67697, 10, -4 }, { -54314, 10, -4 }, { 15778, 10, -4 }, { -5881, 10, -4 }, { 29441, 10, -4 }, { -12528, 10, -4 }, { -12925, 10, -4 }, { -33267, 10, -4 }, { -26222, 10, -4 }, { -26618, 10, -4 }, { 32682, 10, -4 }, { 38903, 10, -4 }, { 45493, 10, -4 }, { 51714, 10, -4 }, { 55008, 10, -4 }, { -4754, 10, -3 }, { -4937, 10, -4 }, { 11433, 10, -4 }, { 16465, 10, -4 }, { -79, 10, -2 }, { -31203, 10, -4 }, { -31975, 10, -4 }, { 36473, 10, -4 }, { 48219, 10, -4 }, { 59121, 10, -4 }, { 64982, 10, -4 }, { -52631, 10, -4 }, { 203, 10, -4 }, { -14935, 10, -4 }, { 804, 10, -4 }, { -7162, 10, -3 } }, y { { -13061, 10, -4 }, { 6699, 10, -4 }, { -17728, 10, -4 }, { -354, 10, -3 }, { -6377, 10, -4 }, { 12392, 10, -4 }, { 6125, 10, -4 }, { 6247, 10, -4 }, { -6136, 10, -4 }, { 1793, 10, -3 }, { 5214, 10, -4 }, { -6592, 10, -4 }, { 17474, 10, -4 }, { -5246, 10, -4 }, { 12364, 10, -4 }, { -10669, 10, -4 }, { 694, 10, -3 }, { -4576, 10, -4 }, { 474, 10, -3 }, { -22201, 10, -4 }, { 11256, 10, -4 }, { 23205, 10, -4 }, { 2756, 10, -3 }, { -16254, 10, -4 }, { 26758, 10, -4 }, { 21323, 10, -4 }, { -1964, 10, -3 }, { 11679, 10, -4 }, { -8799, 10, -4 }, { 14386, 10, -4 }, { -14792, 10, -4 }, { -24172, 10, -4 }, { -31504, 10, -4 }, { -12434, 10, -4 } }, z { { 19648, 10, -4 }, { -7, 10, -1 }, { -6481, 10, -4 }, { 6751, 10, -4 }, { 3904, 10, -4 }, { 3115, 10, -4 }, { -4449, 10, -4 }, { 2281, 10, -4 }, { -4192, 10, -4 }, { -2086, 10, -4 }, { 789, 10, -4 }, { -1573, 10, -4 }, { 532, 10, -4 }, { 9432, 10, -4 }, { -5895, 10, -4 }, { 8397, 10, -4 }, { -6927, 10, -4 }, { 219, 10, -4 }, { 3536, 10, -4 }, { -2, 10, 0 }, { 13124, 10, -4 }, { 1345, 10, -4 }, { -2337, 10, -4 }, { -1406, 10, -4 }, { 2338, 10, -4 }, { -11545, 10, -4 }, { 13899, 10, -4 }, { -13301, 10, -4 }, { -589, 10, -4 }, { 5351, 10, -4 }, { -26204, 10, -4 }, { -23996, 10, -4 }, { -20187, 10, -4 }, { 6753, 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 "006940E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 698068, 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 { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12107183 9 17394719584386083240", "12236239 1 18259706687674836620", "12346177 29 17346301744059126406", "12553582 1 18336249207159786204", "12592029 89 18342461404622431978", "12633257 1 17775283897637652640", "12839892 36 18272929427970593783", "128620 24 14779264198769982592", "13533116 47 18113052722955219298", "13551218 46 18340485573663751246", "13862211 1 18341891926956530679", "14341114 328 18186801374382361131", "14787075 74 17967531289862450291", "15042514 8 18271243953901727639", "15295992 7 16415186936042008195", "15375462 189 18260818272977596608", "16752209 62 18198882782536665972", "17834072 33 18040997349362602976", "192875 21 11312056573798910674", "19422 9 18261108548342328960", "20028762 73 17560514127380358191", "20261772 1 18342453755153471134", "20567600 75 17095795552112222455", "20645477 70 17822287942906185042", "21267235 1 18335144163745728970", "21618674 57 16343984693726593282", "22224240 67 17847061095548024935", "22956985 138 18052547564573974719", "23402539 116 17846492647772876941", "23559900 14 17274823610166846308", "351380 180 13758354474945542666", "4325135 7 15357701907455988798", "4340502 62 17312825999843804266", "465052 167 18335146414182095531", "474 4 12607397823877977740", "474229 33 18343303669653038455", "5104073 3 18129094687777633570", "59755656 215 17846224319358509823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39087, 10, -2 }, { 1251, 10, -2 }, { 182, 10, -2 }, { 125, 10, -2 }, { 591, 10, -2 }, { 21, 10, -2 }, { -4, 10, -2 }, { 49, 10, -2 }, { 25, 10, -1 }, { 5, 10, -2 }, { -41, 10, -2 }, { -56, 10, -2 }, { 8, 10, -1 }, { -93, 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 { 820321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2223, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 57, 11, 48, 50, 35, 24, 43, 36, 58, 3, 23, 34, 64, 52, 5, 53, 66, 30, 28, 63, 59, 27, 7, 38, 22, 32, 2, 47, 51, 68, 67, 54, 21, 16, 33, 18, 8, 12, 20, 42, 46, 26, 29, 41, 56, 55, 39, 45, 65, 19, 6, 15, 40, 4, 25, 14, 9, 44, 10, 17, 31, 62, 61, 37, 60, 13 } } } } }, 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 0.09", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.36", "20 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.06", "34 0.4", "4 -0.34", "5 -0.51", "6 0.42", "7 0.08", "8 -0.14", "9 0.08" } }, { 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 { 5, 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 anion", "1 5 acceptor", "6 7 9 10 11 12 13 rings", "6 8 14 15 16 17 18 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }