PC-Compounds ::= { { id { id cid 3084655 }, 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 { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18 }, aid2 { 9, 10, 7, 14, 11, 16, 27, 17, 28, 7, 9, 11, 8, 10, 12, 19, 20, 13, 15, 16, 21, 17, 22, 15, 18, 23, 17, 24, 25, 26 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, 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 { { -5163, 10, -4 }, { 13954, 10, -4 }, { 37392, 10, -4 }, { -36083, 10, -4 }, { -47745, 10, -4 }, { 15374, 10, -4 }, { 8373, 10, -4 }, { -6225, 10, -4 }, { 8866, 10, -4 }, { -1223, 10, -3 }, { 30186, 10, -4 }, { -14432, 10, -4 }, { -26155, 10, -4 }, { 27759, 10, -4 }, { 35969, 10, -4 }, { -2834, 10, -3 }, { -34196, 10, -4 }, { 32694, 10, -4 }, { 13693, 10, -4 }, { 10216, 10, -4 }, { -10028, 10, -4 }, { -30734, 10, -4 }, { 46761, 10, -4 }, { 43629, 10, -4 }, { 29035, 10, -4 }, { 29086, 10, -4 }, { -30329, 10, -4 }, { -51715, 10, -4 } }, y { { 23421, 10, -4 }, { -14403, 10, -4 }, { 18536, 10, -4 }, { -22145, 10, -4 }, { 2987, 10, -4 }, { 9584, 10, -4 }, { -18, 10, -2 }, { -887, 10, -4 }, { 23037, 10, -4 }, { 11743, 10, -4 }, { 864, 10, -3 }, { -12233, 10, -4 }, { 12982, 10, -4 }, { -15542, 10, -4 }, { -4962, 10, -4 }, { -10961, 10, -4 }, { 1634, 10, -4 }, { -29631, 10, -4 }, { 29808, 10, -4 }, { 27319, 10, -4 }, { -22157, 10, -4 }, { 22815, 10, -4 }, { -5934, 10, -4 }, { -30175, 10, -4 }, { -35342, 10, -4 }, { -34455, 10, -4 }, { -29964, 10, -4 }, { -5875, 10, -4 } }, z { { 1811, 10, -4 }, { 577, 10, -4 }, { -1238, 10, -4 }, { -1502, 10, -4 }, { 415, 10, -4 }, { -559, 10, -4 }, { 21, 10, -4 }, { -84, 10, -4 }, { -1206, 10, -4 }, { 776, 10, -4 }, { -628, 10, -4 }, { -856, 10, -4 }, { 1015, 10, -4 }, { 61, 10, -3 }, { 55, 10, -4 }, { -73, 10, -3 }, { 222, 10, -4 }, { 13, 10, -2 }, { 593, 10, -3 }, { -11205, 10, -4 }, { -1555, 10, -4 }, { 18, 10, -2 }, { 7, 10, -3 }, { 1295, 10, -4 }, { -7294, 10, -4 }, { 10441, 10, -4 }, { -2097, 10, -4 }, { -212, 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 "002F116F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 480622, 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 { 40651, 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 { "10608611 8 18409444769561913852", "10616163 171 18340771532433461582", "10967382 1 18410575093421903018", "10980938 120 18410012178039119210", "11132069 177 18410568500483716457", "11471102 20 18410007753906520741", "11578080 2 17459455668418524452", "116883 192 18197783189388829430", "11806522 49 18265612272096483167", "13140716 1 18339926995844229402", "14144814 61 18411700997507584049", "14178342 30 18054205894464353706", "14576447 43 18127680750532549223", "14790565 3 18049167966636040084", "15042514 8 17400638226025734946", "15196674 1 18410856598305051255", "15442244 35 18267586806001297400", "15536298 74 18341895186383053424", "16945 1 18265899240157049712", "17492 89 18410575093438669251", "17804303 29 18197782085603456614", "18186145 218 17603581915608054531", "200 152 18059006306860573671", "20281475 54 18412825776549346635", "20559304 39 18410855426401419712", "20645477 70 18410571764796212887", "21267235 1 18411146804976966722", "21501502 16 18412267198867403376", "21634736 98 18337395946348221390", "221490 88 18336273400610584794", "23184049 29 18266739074204940190", "2334 1 18411136943837368262", "23366157 5 18113622253489426158", "23402539 116 18411692218942655654", "23463225 33 18411419479660334686", "23559900 14 18340480046446711346", "2748010 2 18411134706090731500", "3312278 4 18340209695155702985", "335352 9 18050568443611354709", "34934 24 18341044202747866101", "394222 165 17534056656448883584", "5104073 3 18411138056297176427", "7364860 26 18413107247631925634", "8809292 202 18334018276312767011", "9709674 26 18336270118986694690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34108, 10, -2 }, { 735, 10, -2 }, { 274, 10, -2 }, { 6, 10, -1 }, { 236, 10, -2 }, { 44, 10, -2 }, { 0, 10, 0 }, { 226, 10, -2 }, { -1, 10, -2 }, { -15, 10, -1 }, { 1, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { -27, 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 { 759876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1799, 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 { "23", "1 -0.36", "10 0.08", "11 0.54", "12 -0.15", "13 -0.15", "14 -0.06", "15 -0.14", "16 0.08", "17 0.08", "18 0.14", "2 -0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.45", "28 0.45", "3 -0.57", "4 -0.53", "5 -0.53", "6 -0.12", "7 0.05", "8 0.03", "9 0.42" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 1 6 7 8 9 10 rings", "6 2 6 7 11 14 15 rings", "6 8 10 12 13 16 17 rings" } } }, count { heavy-atom 18, 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 34 } } }