PC-Compounds ::= { { id { id cid 11522276 }, 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 { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20 }, aid2 { 12, 9, 13, 18, 31, 21, 6, 10, 24, 7, 8, 9, 12, 13, 14, 22, 23, 11, 16, 12, 15, 17, 20, 25, 18, 26, 19, 27, 21, 28, 19, 29, 21, 30 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, double, single, 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, 31 }, conformers { { x { { -19788, 10, -4 }, { 21818, 10, -4 }, { -59369, 10, -4 }, { 58924, 10, -4 }, { -4558, 10, -4 }, { 4901, 10, -4 }, { -357, 10, -4 }, { 18333, 10, -4 }, { 10264, 10, -4 }, { -18411, 10, -4 }, { -23419, 10, -4 }, { -13638, 10, -4 }, { 27372, 10, -4 }, { 24301, 10, -4 }, { -37289, 10, -4 }, { -27203, 10, -4 }, { 40672, 10, -4 }, { -45953, 10, -4 }, { -40926, 10, -4 }, { 37569, 10, -4 }, { 46756, 10, -4 }, { 6858, 10, -4 }, { 13197, 10, -4 }, { -1437, 10, -4 }, { 18007, 10, -4 }, { -4158, 10, -3 }, { -23369, 10, -4 }, { 47347, 10, -4 }, { -47626, 10, -4 }, { 41931, 10, -4 }, { -61124, 10, -4 } }, y { { -31071, 10, -4 }, { -20246, 10, -4 }, { 3435, 10, -4 }, { 8577, 10, -4 }, { 1161, 10, -3 }, { 152, 10, -3 }, { -1232, 10, -3 }, { 3493, 10, -4 }, { -22864, 10, -4 }, { 9435, 10, -4 }, { -3722, 10, -4 }, { -14866, 10, -4 }, { -7881, 10, -4 }, { 16849, 10, -4 }, { -5533, 10, -4 }, { 20366, 10, -4 }, { -6327, 10, -4 }, { 5427, 10, -4 }, { 18357, 10, -4 }, { 18669, 10, -4 }, { 7091, 10, -4 }, { -32839, 10, -4 }, { -23429, 10, -4 }, { 21223, 10, -4 }, { 25624, 10, -4 }, { -15493, 10, -4 }, { 30521, 10, -4 }, { -14679, 10, -4 }, { 26905, 10, -4 }, { 28568, 10, -4 }, { -6117, 10, -4 } }, z { { -1909, 10, -4 }, { 4451, 10, -4 }, { 2624, 10, -4 }, { 292, 10, -4 }, { -1939, 10, -4 }, { -1206, 10, -4 }, { -1552, 10, -4 }, { -317, 10, -4 }, { -3493, 10, -4 }, { -972, 10, -4 }, { -166, 10, -4 }, { -941, 10, -4 }, { 1832, 10, -4 }, { -981, 10, -4 }, { 1088, 10, -4 }, { -712, 10, -4 }, { 2254, 10, -4 }, { 1417, 10, -4 }, { 48, 10, -3 }, { -749, 10, -4 }, { 501, 10, -4 }, { -6, 10, -2 }, { -14064, 10, -4 }, { -2158, 10, -4 }, { -1896, 10, -4 }, { 1818, 10, -4 }, { -1367, 10, -4 }, { 4068, 10, -4 }, { 707, 10, -4 }, { -1436, 10, -4 }, { 3143, 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 "00AFD0E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 734297, 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 { 45751, 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 { "10 15 18262232331036517200", "10411042 1 17258216264229200471", "10493431 412 18410292518764681575", "10616163 171 18339080500713876487", "10967382 1 18410855434363632820", "1100329 8 18267024032089339825", "12107183 9 17617658761178344473", "12236239 1 17917992750697240005", "12251169 10 18408039615271040852", "12390115 104 18129114341891377689", "12403259 415 18116434743871964677", "12403814 3 17894906330655166197", "12592029 89 18408323255096054354", "12644460 14 18187645752463316482", "12788726 201 17489031448584108193", "12838862 33 18338779182988420617", "13140716 1 18122351443500239377", "13583140 156 16878208819034398365", "138480 1 17618222806317238247", "14341114 176 18335708216957190720", "14787075 74 18343578543381065963", "14790565 3 18411426085215242417", "15042514 8 18265057019225927995", "15196674 1 18410292467230368267", "15536298 74 18341614763414984494", "1813 80 16660648423339820404", "200 152 18130784551619580225", "20510252 161 18272090435910074345", "21033648 29 18337093606215301513", "21236236 1 18270398420796147559", "21267235 1 18410019805595302674", "21421861 104 17823123537568264162", "21652331 79 18408885122628149733", "23227448 37 18412544344496104391", "23402539 116 18342733053014221317", "23557571 272 18128825311776880590", "23558518 356 17828765380500680248", "23559900 14 18200591518628702064", "25147074 1 18338498811960820814", "335352 9 18410856547514796710", "34934 24 18408881845351896562", "350125 39 18410575123323104816", "3545911 37 18411983563685783496", "4214541 1 18410574011053370572", "474 4 17894635885107070044", "474229 33 18411419518853168959", "5104073 3 18336265639292977627", "59755656 215 18342184336867301158", "633830 44 17986110704320615533", "69090 78 18410290307231148483", "7364860 26 18269558252094138470", "9709674 26 18412831278286895647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41145, 10, -2 }, { 1052, 10, -2 }, { 266, 10, -2 }, { 63, 10, -2 }, { 113, 10, -2 }, { 13, 10, -1 }, { 1, 10, -2 }, { -476, 10, -2 }, { -86, 10, -2 }, { -7, 10, -1 }, { 15, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 919035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2181, 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 -0.14", "10 0.1", "11 0.03", "12 0.11", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.14", "21 0.54", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "4 -0.57", "5 -0.6", "6 0.1", "7 -0.14", "9 0.42" } }, { 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 { 6, 10, -1 } }, { 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 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 10 11 15 16 18 19 rings", "6 2 6 7 8 9 13 rings", "6 5 6 7 10 11 12 rings", "6 8 13 14 17 20 21 rings" } } }, count { heavy-atom 21, 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 11 } } }