PC-Compounds ::= { { id { id cid 1716436 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 10, 8, 9, 7, 13, 19, 6, 8, 11, 9, 12, 8, 10, 10, 14, 18, 15, 20, 16, 21, 22, 15, 23, 24, 17, 25, 26, 27 }, order { single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { -13946, 10, -4 }, { -586, 10, -3 }, { 15122, 10, -4 }, { -23104, 10, -4 }, { 13413, 10, -4 }, { 18914, 10, -4 }, { -9785, 10, -4 }, { -1105, 10, -4 }, { 10302, 10, -4 }, { -4251, 10, -4 }, { 21725, 10, -4 }, { 32717, 10, -4 }, { -30591, 10, -4 }, { 35472, 10, -4 }, { 4096, 10, -3 }, { -44713, 10, -4 }, { -55269, 10, -4 }, { 17697, 10, -4 }, { -28061, 10, -4 }, { 37238, 10, -4 }, { -26877, 10, -4 }, { -30186, 10, -4 }, { 41899, 10, -4 }, { 51663, 10, -4 }, { -46451, 10, -4 }, { -65293, 10, -4 }, { -54129, 10, -4 } }, y { { 28882, 10, -4 }, { -21021, 10, -4 }, { 2784, 10, -3 }, { -114, 10, -4 }, { -8025, 10, -4 }, { 4699, 10, -4 }, { 2366, 10, -4 }, { -978, 10, -3 }, { 16643, 10, -4 }, { 14508, 10, -4 }, { -19293, 10, -4 }, { 6187, 10, -4 }, { -7521, 10, -4 }, { -17781, 10, -4 }, { -506, 10, -3 }, { -8581, 10, -4 }, { -3949, 10, -4 }, { -29327, 10, -4 }, { 7883, 10, -4 }, { 16003, 10, -4 }, { -17725, 10, -4 }, { -2664, 10, -4 }, { -26533, 10, -4 }, { -3896, 10, -4 }, { -13587, 10, -4 }, { -5107, 10, -4 }, { 1047, 10, -4 } }, z { { -2126, 10, -4 }, { -4008, 10, -4 }, { 1522, 10, -4 }, { -4981, 10, -4 }, { -79, 10, -3 }, { 656, 10, -4 }, { -3138, 10, -4 }, { -2741, 10, -4 }, { 255, 10, -4 }, { -1725, 10, -4 }, { -391, 10, -4 }, { 2501, 10, -4 }, { 447, 10, -3 }, { 145, 10, -3 }, { 2895, 10, -4 }, { -319, 10, -4 }, { 6471, 10, -4 }, { -1491, 10, -4 }, { -8892, 10, -4 }, { 3651, 10, -4 }, { 5811, 10, -4 }, { 14301, 10, -4 }, { 1758, 10, -4 }, { 4328, 10, -4 }, { -9815, 10, -4 }, { 2494, 10, -4 }, { 16027, 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 "001A30D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 491469, 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 { 35541, 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 { "10688039 33 18113621166757705717", "10967382 1 18338794645228908204", "11471102 20 18410570721055531511", "11578080 2 17200757165414440657", "12032990 46 18338798914421229646", "12236239 1 17704070725020899007", "12251169 10 18342740740895112335", "12553582 1 18340476833515826942", "13140716 1 18122897900705358656", "13862211 1 18410848858795680566", "14115302 16 17458636639123870402", "14252887 29 18273221867450067750", "14790565 3 17543357506179701493", "15042514 8 18049719612245347258", "15196674 1 18410573937964982564", "15885798 251 18335141986192282057", "16945 1 18339911710467105332", "17357779 13 18262502737570906029", "20028762 73 18129662032127339639", "20510252 161 18271802368142558184", "20559304 39 18409731776873012316", "20645477 70 18262231239781987855", "20871998 22 18270688558262789558", "21029758 27 18335143085450656916", "21041028 32 18341332214965812881", "21267235 1 18410580548552978662", "22182313 1 18267568153169600412", "23184049 59 18341615944900301423", "2334 1 17690553509003901596", "23402539 116 18271232868074080967", "23559900 14 17838327485932117950", "2748010 2 18196924483861308276", "2871803 45 18261390009843514891", "350125 39 18411420596642514616", "465052 167 18410300232922136251", "5104073 3 18196923380445168978", "537710 114 18408328808536136684", "54173680 148 17978228253657568308", "58807428 26 17980457269102746432", "7364860 26 18340767169200070496", "7832392 63 18198058294691871031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 335, 10, 0 }, { 8, 10, 0 }, { 266, 10, -2 }, { 69, 10, -2 }, { 792, 10, -2 }, { 173, 10, -2 }, { -2, 10, -2 }, { -376, 10, -2 }, { -168, 10, -2 }, { -55, 10, -2 }, { 12, 10, -2 }, { 16, 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 { 714005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1868, 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, 2, 8, 7, 6, 5, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.14", "10 0.15", "11 -0.15", "12 -0.15", "13 0.51", "14 -0.15", "15 -0.15", "16 -0.29", "17 -0.3", "18 0.15", "19 0.4", "2 -0.57", "20 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.87", "5 0.09", "6 0.09", "7 0.11", "8 0.47", "9 0.47" } }, { 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 { "7", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 5 6 11 12 14 15 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 3 } } }