PC-Compounds ::= { { id { id cid 5280647 }, 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, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22 }, aid2 { 10, 11, 14, 28, 15, 29, 16, 30, 12, 17, 31, 21, 32, 23, 33, 10, 12, 15, 16, 13, 14, 14, 19, 20, 18, 17, 18, 24, 21, 25, 22, 26, 23, 23, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, single, double, 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, 32, 33 }, conformers { { x { { -2676, 10, -4 }, { 8914, 10, -4 }, { -42764, 10, -4 }, { -18136, 10, -4 }, { -18752, 10, -4 }, { -45686, 10, -4 }, { 4793, 10, -3 }, { 60207, 10, -4 }, { -22383, 10, -4 }, { -16272, 10, -4 }, { 5327, 10, -4 }, { -13952, 10, -4 }, { 19705, 10, -4 }, { 691, 10, -4 }, { -36299, 10, -4 }, { -24051, 10, -4 }, { -37948, 10, -4 }, { -44057, 10, -4 }, { 27151, 10, -4 }, { 25876, 10, -4 }, { 4076, 10, -3 }, { 39485, 10, -4 }, { 46928, 10, -4 }, { -5489, 10, -3 }, { 2242, 10, -3 }, { 20206, 10, -4 }, { 44229, 10, -4 }, { 18192, 10, -4 }, { -36402, 10, -4 }, { -8499, 10, -4 }, { -55042, 10, -4 }, { 57353, 10, -4 }, { 63184, 10, -4 } }, y { { 7234, 10, -4 }, { -27757, 10, -4 }, { -19865, 10, -4 }, { 29485, 10, -4 }, { -30168, 10, -4 }, { 27452, 10, -4 }, { 5374, 10, -4 }, { 7875, 10, -4 }, { -6869, 10, -4 }, { 5634, 10, -4 }, { -4081, 10, -4 }, { -18921, 10, -4 }, { -955, 10, -4 }, { -16703, 10, -4 }, { -7892, 10, -4 }, { 17215, 10, -4 }, { 16235, 10, -4 }, { 3706, 10, -4 }, { 766, 10, -4 }, { 287, 10, -4 }, { 3729, 10, -4 }, { 3249, 10, -4 }, { 497, 10, -3 }, { 2915, 10, -4 }, { -183, 10, -4 }, { -102, 10, -3 }, { 4207, 10, -4 }, { -24951, 10, -4 }, { -27177, 10, -4 }, { 28222, 10, -4 }, { 2485, 10, -3 }, { 387, 10, -3 }, { 12128, 10, -4 } }, z { { 1118, 10, -4 }, { 907, 10, -4 }, { -1624, 10, -4 }, { 983, 10, -4 }, { -639, 10, -4 }, { -428, 10, -4 }, { -20452, 10, -4 }, { 4352, 10, -4 }, { -248, 10, -4 }, { 397, 10, -4 }, { 1084, 10, -4 }, { -151, 10, -4 }, { 1906, 10, -4 }, { 59, 10, -3 }, { -957, 10, -4 }, { 344, 10, -4 }, { -365, 10, -4 }, { -1016, 10, -4 }, { -9765, 10, -4 }, { 14356, 10, -4 }, { -8988, 10, -4 }, { 15134, 10, -4 }, { 3461, 10, -4 }, { -1572, 10, -4 }, { -19516, 10, -4 }, { 23541, 10, -4 }, { 24862, 10, -4 }, { 1427, 10, -4 }, { -1571, 10, -4 }, { 142, 10, -3 }, { -96, 10, -3 }, { -18664, 10, -4 }, { -385, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050938700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 704346, 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 { 55862, 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 { "10319926 262 18270376375097867506", "10411042 1 17834392702535025347", "10493431 412 18341337674449521113", "10498660 4 18411699850783425645", "10615611 76 17604169080645230636", "10646746 165 18341888593634680000", "10670039 82 18335146371327459556", "10759866 29 18186802439776785058", "12107183 9 17901934254566887962", "12173636 292 18339356341062526357", "12236239 1 17821723962308162642", "12390115 104 18200605696268085185", "12403259 415 17988919007194065800", "12403814 3 17385999559998730573", "12596602 18 17168147883426578504", "12788726 201 17535201260616657634", "12916748 109 18410296947345566186", "13140716 1 18049442840495326251", "14386348 63 17632582690679901770", "14739800 52 18120085346305668696", "14790565 3 18410584976406246257", "15042514 8 18193557998206263107", "15196674 1 18411134697506389883", "16087824 20 18412259529574844255", "16752209 62 18410008883541104202", "16945 1 18411134770974462579", "16988056 13 15523466075150278452", "18186145 218 17775288252781872890", "20510252 161 18343582936663163729", "20645477 70 16486986081182281958", "20715895 44 17536293857473609709", "21033648 29 17560507482743814224", "21065201 7 18343301504884454786", "22122407 14 16081092567110616197", "23175994 123 16988565731715080577", "23366157 5 17970909947118656986", "23402539 116 18340760524484457958", "23557571 272 18201720699600103088", "23559900 14 18273219677791693838", "2916195 48 18201992274893617528", "3268164 11 18271515472837836413", "34934 24 18338508635188732553", "469060 322 18265071252778696083", "474 4 17603307037906605194", "5104073 3 18337392634612016795", "7064713 232 18335137548979784836", "77492 1 17676762167369280002", "7808743 9 18409448102910274712", "9981440 41 18334014982157507387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42637, 10, -2 }, { 1075, 10, -2 }, { 259, 10, -2 }, { 104, 10, -2 }, { 723, 10, -2 }, { 46, 10, -2 }, { 11, 10, -2 }, { -431, 10, -2 }, { 7, 10, -1 }, { -367, 10, -2 }, { 0, 10, 0 }, { 174, 10, -2 }, { -15, 10, -2 }, { -15, 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 { 958576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2234, 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 { 2, 3, 4, 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 { "33", "1 -0.16", "10 0.08", "11 0.05", "12 0.47", "13 0.03", "14 0.09", "15 0.08", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "33 0.45", "4 -0.53", "5 -0.57", "6 -0.53", "7 -0.53", "8 -0.53", "9 0.09" } }, { 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 { 1, 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 1 9 10 11 12 14 rings", "6 13 19 20 21 22 23 rings", "6 9 10 15 16 17 18 rings" } } }, count { heavy-atom 23, 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 998 } } }