PC-Compounds ::= { { id { id cid 10207 }, 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 }, element { 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 28, 10, 11, 16, 29, 18, 30, 7, 11, 12, 10, 13, 9, 10, 16, 11, 17, 14, 21, 15, 15, 18, 22, 19, 20, 23, 24, 25, 20, 26, 27 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, 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, 29, 30 }, conformers { { x { { 15525, 10, -4 }, { -9518, 10, -4 }, { -347, 10, -4 }, { -34864, 10, -4 }, { 51655, 10, -4 }, { 8793, 10, -4 }, { 6396, 10, -4 }, { -18659, 10, -4 }, { -16262, 10, -4 }, { -7417, 10, -4 }, { -2448, 10, -4 }, { 21934, 10, -4 }, { 1714, 10, -3 }, { 32611, 10, -4 }, { 3022, 10, -3 }, { -318, 10, -2 }, { -27005, 10, -4 }, { 46608, 10, -4 }, { -42477, 10, -4 }, { -40084, 10, -4 }, { 23937, 10, -4 }, { 38602, 10, -4 }, { -25405, 10, -4 }, { 53153, 10, -4 }, { 47123, 10, -4 }, { -52706, 10, -4 }, { -48414, 10, -4 }, { 24219, 10, -4 }, { -26825, 10, -4 }, { 45118, 10, -4 } }, y { { -29525, 10, -4 }, { -24244, 10, -4 }, { 2837, 10, -3 }, { -20663, 10, -4 }, { 9606, 10, -4 }, { 6731, 10, -4 }, { -7018, 10, -4 }, { -2613, 10, -4 }, { 11137, 10, -4 }, { -12192, 10, -4 }, { 1631, 10, -3 }, { 11506, 10, -4 }, { -15991, 10, -4 }, { 2529, 10, -4 }, { -11191, 10, -4 }, { -7387, 10, -4 }, { 20111, 10, -4 }, { 7624, 10, -4 }, { 1591, 10, -4 }, { 15311, 10, -4 }, { 22187, 10, -4 }, { -18121, 10, -4 }, { 30853, 10, -4 }, { 561, 10, -4 }, { 1712, 10, -3 }, { -2037, 10, -4 }, { 22279, 10, -4 }, { -33871, 10, -4 }, { -26064, 10, -4 }, { 14753, 10, -4 } }, z { { -584, 10, -4 }, { 443, 10, -4 }, { -1418, 10, -4 }, { 1507, 10, -4 }, { 1012, 10, -3 }, { -1261, 10, -4 }, { -772, 10, -4 }, { 257, 10, -4 }, { -232, 10, -4 }, { 6, 10, -4 }, { -101, 10, -3 }, { -1998, 10, -4 }, { -1019, 10, -4 }, { -2243, 10, -4 }, { -1755, 10, -4 }, { 993, 10, -4 }, { 14, 10, -4 }, { -3028, 10, -4 }, { 1233, 10, -4 }, { 746, 10, -4 }, { -2365, 10, -4 }, { -1932, 10, -4 }, { -356, 10, -4 }, { -8243, 10, -4 }, { -8465, 10, -4 }, { 1804, 10, -4 }, { 936, 10, -4 }, { -866, 10, -4 }, { 129, 10, -3 }, { 15155, 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 "000027DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 629331, 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 { 45714, 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 18269535253208595624", "10411042 1 17474109177647054078", "10493431 412 18341342080911906545", "10498660 4 18410295774503113340", "10608611 8 18338235959930104997", "10616163 171 18410579508680178791", "10863032 1 18340770334284687721", "10967382 1 18338238150521551559", "11132069 177 18408887321445605501", "12236239 1 17749388204940422364", "12403814 3 17530681009105031605", "12839892 36 18337373977690898442", "13132413 78 18412547630146176709", "13140716 1 17978235181534905571", "13214271 11 18413386548949093837", "13380535 76 18408887334546824186", "138480 1 17761775061698598294", "14223421 5 18265615368678122430", "14787075 74 17987511688103187808", "14790565 3 18337964501092162828", "15196674 1 18410576154115262398", "15375358 24 18408886226255136904", "15442244 35 18050006584395133323", "15536298 74 18341897333835169990", "16945 1 18266181806429824575", "19591789 44 18339082708495449428", "19784866 170 18409731751050357048", "200 152 18131626799185799213", "20510252 161 18271810081555922032", "21029758 11 18343016714071717721", "21267235 1 18337684082402476663", "21421861 104 17897160209085323538", "21501502 16 18338234843180572691", "2334 1 18410295787583031455", "23366157 5 17969510299376855230", "23402539 116 18341606053237041734", "23463225 33 18336268933733411333", "23557571 272 18271540770353530310", "23559900 14 18125718994350683878", "2748010 2 18338241461994110407", "335352 9 17761494690654310693", "34934 24 18410569557414702407", "350125 39 18265902547672394161", "3545911 37 18410578357438857493", "43471831 8 18335137562260143554", "5104073 3 18338238167516915714", "57005193 9 18408879637775350412", "58051976 378 18411699863589096173", "59755656 215 18341055112925089062", "7364860 26 18197779904055729254", "9709674 26 18411426089494158238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 807, 10, -2 }, { 269, 10, -2 }, { 65, 10, -2 }, { 305, 10, -2 }, { 68, 10, -2 }, { -3, 10, -2 }, { -185, 10, -2 }, { -83, 10, -2 }, { -51, 10, -2 }, { 2, 10, -2 }, { 24, 10, -2 }, { -7, 10, -2 }, { 23, 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 { 863961, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1987, 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 { "28", "1 -0.53", "10 0.4", "11 0.4", "12 -0.15", "13 0.08", "14 -0.14", "15 -0.15", "16 0.08", "17 -0.15", "18 0.42", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.4", "4 -0.53", "5 -0.68", "6 0.09", "7 0.09", "8 0.09", "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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "6 6 7 12 13 14 15 rings", "6 6 7 8 9 10 11 rings", "6 8 9 16 17 19 20 rings" } } }, count { heavy-atom 20, 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 24 } } }