PC-Compounds ::= { { id { id cid 54684097 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 8, 31, 11, 10, 11, 23, 5, 6, 17, 18, 7, 19, 20, 8, 11, 12, 21, 22, 9, 10, 13, 14, 24, 25, 26, 15, 27, 16, 28, 16, 29, 30 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 29, 30, 31 }, conformers { { x { { -471, 10, -4 }, { -13505, 10, -4 }, { 8212, 10, -4 }, { -22476, 10, -4 }, { -31378, 10, -4 }, { -8064, 10, -4 }, { -46016, 10, -4 }, { 155, 10, -3 }, { 15498, 10, -4 }, { 18396, 10, -4 }, { -4826, 10, -4 }, { -55092, 10, -4 }, { 26087, 10, -4 }, { 31352, 10, -4 }, { 39055, 10, -4 }, { 41677, 10, -4 }, { -25829, 10, -4 }, { -23728, 10, -4 }, { -28204, 10, -4 }, { -3047, 10, -3 }, { -49212, 10, -4 }, { -47154, 10, -4 }, { 1066, 10, -3 }, { -52364, 10, -4 }, { -65503, 10, -4 }, { -54457, 10, -4 }, { 2442, 10, -3 }, { 33488, 10, -4 }, { 47105, 10, -4 }, { 51753, 10, -4 }, { -9946, 10, -4 } }, y { { -23245, 10, -4 }, { 22811, 10, -4 }, { 17303, 10, -4 }, { -3126, 10, -4 }, { -1887, 10, -4 }, { -357, 10, -4 }, { -4426, 10, -4 }, { -9656, 10, -4 }, { -5855, 10, -4 }, { 7755, 10, -4 }, { 14193, 10, -4 }, { -2863, 10, -4 }, { -15001, 10, -4 }, { 12133, 10, -4 }, { -1066, 10, -3 }, { 2881, 10, -4 }, { 3844, 10, -4 }, { -13046, 10, -4 }, { -9112, 10, -4 }, { 8071, 10, -4 }, { 2597, 10, -4 }, { -14538, 10, -4 }, { 27086, 10, -4 }, { -9946, 10, -4 }, { -4744, 10, -4 }, { 7266, 10, -4 }, { -2566, 10, -3 }, { 22705, 10, -4 }, { -17904, 10, -4 }, { 6218, 10, -4 }, { -25042, 10, -4 } }, z { { -4749, 10, -4 }, { -478, 10, -3 }, { -282, 10, -4 }, { -8434, 10, -4 }, { 3873, 10, -4 }, { -5095, 10, -4 }, { 263, 10, -4 }, { -3611, 10, -4 }, { -585, 10, -4 }, { 1136, 10, -4 }, { -3439, 10, -4 }, { 12362, 10, -4 }, { 496, 10, -4 }, { 4107, 10, -4 }, { 3444, 10, -4 }, { 5291, 10, -4 }, { -16228, 10, -4 }, { -12907, 10, -4 }, { 11501, 10, -4 }, { 8369, 10, -4 }, { -7525, 10, -4 }, { -3813, 10, -4 }, { 969, 10, -4 }, { 2025, 10, -3 }, { 9558, 10, -4 }, { 16464, 10, -4 }, { -865, 10, -4 }, { 5454, 10, -4 }, { 43, 10, -2 }, { 758, 10, -3 }, { -5767, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034269C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 319675, 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 { 3047, 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 { "10967382 1 18411410744060793070", "11132069 177 18272358793676659718", "11471102 20 18411129255745551932", "11796584 16 16443059496209363923", "12032990 46 18336826403398194782", "12236239 1 17775563165755443431", "12251169 10 18343021112065065511", "13140716 1 18122334946541411528", "13675066 3 18335416885463253701", "13760787 5 18409722997548273068", "14252887 29 18411426089631158827", "14790565 3 17542514180940460932", "15196674 1 18410570643698764284", "15309172 13 18342451543234907255", "15885798 251 18187368731547234153", "16945 1 18339626941382379932", "17844478 74 18260823782914319532", "200 152 18201987838471650773", "20261772 1 18342738541808592295", "20510252 161 18201149967192510288", "20645477 70 18268412577952130703", "20871998 22 18269281179100021815", "21267235 1 18409733920473311986", "21637258 2 15864339276979487227", "22182313 1 18268987583788775748", "23184049 59 18413390955685798567", "2334 1 17545589510941897076", "23402539 116 18270949219801558167", "26918003 58 17967529077943541659", "2748010 2 18267570317917468284", "465052 167 18260274065908325931", "4990 188 11458420228524454137", "5104073 3 18267010666725660776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31255, 10, -2 }, { 878, 10, -2 }, { 186, 10, -2 }, { 85, 10, -2 }, { 814, 10, -2 }, { 24, 10, -2 }, { -8, 10, -2 }, { -143, 10, -2 }, { -351, 10, -2 }, { -73, 10, -2 }, { 25, 10, -2 }, { 57, 10, -2 }, { -3, 10, -2 }, { 22, 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 { 661472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1742, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 8, 6, 5, 7, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 0.12", "11 0.62", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "23 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.45", "4 0.14", "6 -0.12", "8 0.05", "9 0.03" } }, { 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 { 3, 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 1 donor", "1 12 hydrophobe", "1 2 acceptor", "1 3 donor", "6 3 6 8 9 10 11 rings", "6 9 10 13 14 15 16 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 15 } } }