PC-Compounds ::= { { id { id cid 3371116 }, 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, 34 }, element { o, n, n, n, c, 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, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21 }, aid2 { 10, 8, 10, 22, 6, 9, 7, 19, 27, 6, 7, 11, 10, 12, 9, 13, 14, 15, 23, 16, 24, 17, 25, 18, 26, 16, 28, 29, 18, 30, 31, 20, 32, 33, 21, 34 }, order { double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, triple, 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, 34 }, conformers { { x { { -1521, 10, -4 }, { 19128, 10, -4 }, { 8801, 10, -4 }, { -19441, 10, -4 }, { -13276, 10, -4 }, { 941, 10, -4 }, { -22925, 10, -4 }, { 27481, 10, -4 }, { 22225, 10, -4 }, { 5958, 10, -4 }, { -16914, 10, -4 }, { -36243, 10, -4 }, { 40845, 10, -4 }, { 30606, 10, -4 }, { -30231, 10, -4 }, { -39895, 10, -4 }, { 49096, 10, -4 }, { 43986, 10, -4 }, { -29004, 10, -4 }, { -22468, 10, -4 }, { -17152, 10, -4 }, { 2302, 10, -3 }, { -947, 10, -3 }, { -4412, 10, -3 }, { 44901, 10, -4 }, { 26756, 10, -4 }, { -9698, 10, -4 }, { -33076, 10, -4 }, { -50264, 10, -4 }, { 59504, 10, -4 }, { 50418, 10, -4 }, { -36622, 10, -4 }, { -34056, 10, -4 }, { -12433, 10, -4 } }, y { { -1029, 10, -3 }, { -366, 10, -3 }, { -6012, 10, -4 }, { 12327, 10, -4 }, { -11293, 10, -4 }, { -8074, 10, -4 }, { -1271, 10, -4 }, { -1283, 10, -4 }, { -2622, 10, -4 }, { -7385, 10, -4 }, { -2466, 10, -3 }, { -4622, 10, -4 }, { 223, 10, -3 }, { -382, 10, -4 }, { -28012, 10, -4 }, { -17991, 10, -4 }, { 4438, 10, -4 }, { 3128, 10, -4 }, { 22916, 10, -4 }, { 35921, 10, -4 }, { 466, 10, -2 }, { -2884, 10, -4 }, { -32553, 10, -4 }, { 2811, 10, -4 }, { 3241, 10, -4 }, { -1339, 10, -4 }, { 14515, 10, -4 }, { -38422, 10, -4 }, { -20607, 10, -4 }, { 7168, 10, -4 }, { 4851, 10, -4 }, { 21812, 10, -4 }, { 2284, 10, -3 }, { 5607, 10, -3 } }, z { { -24901, 10, -4 }, { -17165, 10, -4 }, { 8789, 10, -4 }, { 54, 10, -3 }, { 1263, 10, -4 }, { -1337, 10, -4 }, { 2122, 10, -4 }, { -6222, 10, -4 }, { 6626, 10, -4 }, { -15673, 10, -4 }, { 283, 10, -3 }, { 4566, 10, -4 }, { -8237, 10, -4 }, { 17596, 10, -4 }, { 5278, 10, -4 }, { 6151, 10, -4 }, { 2774, 10, -4 }, { 15681, 10, -4 }, { 1331, 10, -4 }, { -328, 10, -4 }, { -1687, 10, -4 }, { -26516, 10, -4 }, { 2166, 10, -4 }, { 5306, 10, -4 }, { -18266, 10, -4 }, { 2772, 10, -3 }, { -1214, 10, -4 }, { 6503, 10, -4 }, { 8053, 10, -4 }, { 1305, 10, -4 }, { 24263, 10, -4 }, { -6477, 10, -4 }, { 11064, 10, -4 }, { -2894, 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 "0033706C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 709075, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17332853402671047649", "11582403 64 17195960966195676945", "11595378 159 18186526479306025897", "11725454 13 17701515364727776330", "12107183 9 17756696448055254714", "12173636 292 18265329508845926549", "12236239 1 17458907149349923763", "12403814 3 17845650481520717279", "12788726 201 18187940511525849561", "12892183 10 18336535076130692634", "13009979 54 17894921770846531610", "13294875 104 17401776215879874311", "13583140 156 18130490982178663666", "13965767 371 17319018221835919533", "14081887 123 18410854347921679273", "14178342 30 18261391109682313770", "14289901 80 18335144210874714674", "14739800 52 18190738842472571896", "15961568 22 18122341548038878184", "16988056 13 15739924738940339893", "17876694 64 17895206514525437477", "18186145 218 16056881347142460526", "18219364 16 17060335249363999666", "200 152 16370995364677654155", "20510252 161 18340774754064602449", "20600515 1 18198360630926105595", "20645477 70 14490466530511195618", "21033648 29 17561074809437611240", "21033650 10 18190204342249838376", "21304303 282 17975100216587141845", "21427221 339 17679014898974662528", "21591340 35 16902994826129156800", "21650355 55 18336546144113896595", "23366157 5 17323804838949814567", "23402539 116 18342735269391886951", "23557571 272 18271259260774435933", "23559900 14 18341063938518685302", "238 59 16413772805375611372", "3187 122 18339066211579339529", "350125 39 17832722175294441755", "469060 322 17844790672307810823", "474 4 14764351586913529210", "57124632 79 17326892872717063081", "633830 44 14692577654132583450", "6442390 28 17908445575501662273", "6913067 236 17845642763506886055", "77492 1 17458913733355349391", "7808743 9 18265063448444148244", "81228 2 18197243437065528803", "84936 182 17332241996843942977", "90316 7 18410295856465986803", "9849439 229 17905043647333248681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41136, 10, -2 }, { 826, 10, -2 }, { 372, 10, -2 }, { 149, 10, -2 }, { 689, 10, -2 }, { 583, 10, -2 }, { -56, 10, -2 }, { -26, 10, -2 }, { 251, 10, -2 }, { -648, 10, -2 }, { 12, 10, -2 }, { 138, 10, -2 }, { -43, 10, -2 }, { 55, 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 { 897716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2205, 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, 16, 12, 14, 7, 17, 4, 13, 11, 15, 10, 2, 8, 9, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.63", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.55", "20 -0.2", "21 -0.18", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "34 0.18", "4 -0.87", "5 0.09", "6 0.36", "7 0.1", "8 0.12", "9 0.18" } }, { 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 { "9", "1 1 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 2 3 6 8 9 10 rings", "6 5 7 11 12 15 16 rings", "6 8 9 13 14 17 18 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 6 } } }