PC-Compounds ::= { { id { id cid 12005392 }, 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 }, element { o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 12, 3, 8, 23, 6, 7, 20, 6, 7, 11, 10, 12, 9, 14, 15, 16, 13, 21, 17, 22, 13, 24, 18, 25, 19, 26, 27, 28, 29, 20, 30, 19, 31, 32, 33 }, order { double, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 6, rtop 10, rbottom 5, parity opposite, 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 }, conformers { { x { { -4129, 10, -3 }, { 14824, 10, -4 }, { 44, 10, -2 }, { -4382, 10, -3 }, { -19934, 10, -4 }, { -6885, 10, -4 }, { -31519, 10, -4 }, { 27652, 10, -4 }, { 38589, 10, -4 }, { -6794, 10, -4 }, { -21084, 10, -4 }, { -31104, 10, -4 }, { -1796, 10, -3 }, { 29546, 10, -4 }, { 51265, 10, -4 }, { 36935, 10, -4 }, { -33591, 10, -4 }, { 42222, 10, -4 }, { 53081, 10, -4 }, { -44532, 10, -4 }, { 2224, 10, -4 }, { -12393, 10, -4 }, { 14465, 10, -4 }, { -17677, 10, -4 }, { 21343, 10, -4 }, { 59838, 10, -4 }, { 34065, 10, -4 }, { 46226, 10, -4 }, { 29343, 10, -4 }, { -3473, 10, -3 }, { 43642, 10, -4 }, { 62951, 10, -4 }, { -5448, 10, -3 } }, y { { 22464, 10, -4 }, { 3853, 10, -4 }, { -4632, 10, -4 }, { -3997, 10, -4 }, { -5591, 10, -4 }, { 1247, 10, -4 }, { 1554, 10, -4 }, { -491, 10, -4 }, { 8233, 10, -4 }, { 15933, 10, -4 }, { -19375, 10, -4 }, { 16106, 10, -4 }, { 22766, 10, -4 }, { -13756, 10, -4 }, { 3741, 10, -4 }, { 22466, 10, -4 }, { -25408, 10, -4 }, { -18248, 10, -4 }, { -9499, 10, -4 }, { -17365, 10, -4 }, { 2193, 10, -3 }, { -25531, 10, -4 }, { 11955, 10, -4 }, { 33483, 10, -4 }, { -20878, 10, -4 }, { 10419, 10, -4 }, { 23009, 10, -4 }, { 28155, 10, -4 }, { 27464, 10, -4 }, { -36101, 10, -4 }, { -28556, 10, -4 }, { -12999, 10, -4 }, { -21616, 10, -4 } }, z { { -552, 10, -3 }, { 5291, 10, -4 }, { 5006, 10, -4 }, { -2062, 10, -4 }, { 1624, 10, -4 }, { 2526, 10, -4 }, { -1079, 10, -4 }, { 1601, 10, -4 }, { 1874, 10, -4 }, { 417, 10, -4 }, { 344, 10, -3 }, { -3116, 10, -4 }, { -2182, 10, -4 }, { -2418, 10, -4 }, { -1829, 10, -4 }, { 6111, 10, -4 }, { 2499, 10, -4 }, { -6119, 10, -4 }, { -5825, 10, -4 }, { -241, 10, -4 }, { 464, 10, -4 }, { 558, 10, -3 }, { 11385, 10, -4 }, { -3833, 10, -4 }, { -2785, 10, -4 }, { -1652, 10, -4 }, { 16664, 10, -4 }, { 4951, 10, -4 }, { 3, 10, -4 }, { 3872, 10, -4 }, { -9231, 10, -4 }, { -8706, 10, -4 }, { -1069, 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 "00B7301000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 761172, 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 { 35556, 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 { "10498660 4 18260541195472702164", "10616163 171 18411420596310198782", "10680689 15 18333739013264949083", "11405975 8 18341049627586895480", "11552529 35 17631450232041902855", "12107183 9 17758108199215109234", "12916754 54 18343308071662181480", "13167823 11 18408602556940891898", "14790565 3 17835524821644105617", "15196674 1 18410855456160417524", "15352361 1 18411420643585993830", "15961568 22 17823979133724956364", "17492 89 18410012139453777882", "17844677 252 18411989074049748544", "1813 80 17458904945920470269", "19141452 34 18201443635818932639", "200 152 17775846800636376240", "20645477 56 18334859372964919813", "20645477 70 17846504721020787582", "20871999 31 18335138687245870519", "21065198 57 18411981338924281780", "21065201 7 18334288765005383474", "21236236 1 18413389822457939153", "21267235 1 18336273422116887843", "221357 26 18341893004207331755", "221490 88 18412830209451383882", "22393880 68 18337393743162081750", "2297311 6 18410020961131461447", "23402539 116 18261107474473871998", "23557571 272 18411987970132188932", "23559900 14 18341608179720645704", "2871803 45 18408882958091382594", "3004659 81 18262240994143873198", "3268164 11 17530958081634547967", "3545911 37 18410857642399069420", "4214541 1 18410856534054673576", "4921388 177 17313116270908554883", "5104073 3 18413106152225394488", "5281201 14 18412548717184203156", "5283173 99 18336541638387208917", "559249 180 18263358097409002626", "58051976 100 18411418367406353398", "77779 3 18411419509973038516", "9709674 26 18410577305462150178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 116, 10, -1 }, { 27, 10, -1 }, { 72, 10, -2 }, { 703, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { -229, 10, -2 }, { -15, 10, -1 }, { -174, 10, -2 }, { -7, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { 126, 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 { 859683, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2091, 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 "2012.02.08" }, value ivec { 1, 10, 3, 5, 8, 9, 2, 4, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 -0.14", "11 -0.15", "12 0.47", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.46", "20 0.16", "21 0.15", "22 0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "3 -0.49", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 0.09", "6 0.35", "7 0.4", "8 0.1", "9 -0.14" } }, { 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 { 2, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 4 5 7 11 17 20 rings", "6 5 6 7 10 12 13 rings", "6 8 9 14 15 18 19 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 3 } } }