PC-Compounds ::= { { id { id cid 6028554 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 19, 22, 10, 11, 15, 32, 10, 11, 12, 7, 8, 9, 10, 13, 11, 14, 15, 16, 19, 23, 24, 17, 25, 18, 26, 17, 18, 27, 28, 29, 20, 21, 30, 22, 31, 33 }, order { single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, 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 { { 41865, 10, -4 }, { 10168, 10, -4 }, { 10816, 10, -4 }, { -48758, 10, -4 }, { 11288, 10, -4 }, { -15484, 10, -4 }, { -9203, 10, -4 }, { -8837, 10, -4 }, { -2898, 10, -3 }, { 4874, 10, -4 }, { 5254, 10, -4 }, { 25387, 10, -4 }, { -16106, 10, -4 }, { -15385, 10, -4 }, { -35756, 10, -4 }, { -35395, 10, -4 }, { -29352, 10, -4 }, { -28634, 10, -4 }, { 3386, 10, -3 }, { 35091, 10, -4 }, { 44737, 10, -4 }, { 48549, 10, -4 }, { 27488, 10, -4 }, { 27855, 10, -4 }, { -11338, 10, -4 }, { -10339, 10, -4 }, { -45742, 10, -4 }, { -34564, 10, -4 }, { -33708, 10, -4 }, { 29863, 10, -4 }, { 48449, 10, -4 }, { -51668, 10, -4 }, { 55528, 10, -4 } }, y { { -10344, 10, -4 }, { -22293, 10, -4 }, { 24352, 10, -4 }, { -11273, 10, -4 }, { 994, 10, -4 }, { 117, 10, -3 }, { -11127, 10, -4 }, { 13385, 10, -4 }, { 1256, 10, -4 }, { -1146, 10, -3 }, { 13543, 10, -4 }, { 88, 10, -3 }, { -23175, 10, -4 }, { 2552, 10, -3 }, { -10896, 10, -4 }, { 13493, 10, -4 }, { -23024, 10, -4 }, { 25537, 10, -4 }, { 426, 10, -4 }, { 8883, 10, -4 }, { 2911, 10, -4 }, { -8761, 10, -4 }, { -7757, 10, -4 }, { 9884, 10, -4 }, { -32766, 10, -4 }, { 35052, 10, -4 }, { 13879, 10, -4 }, { -32462, 10, -4 }, { 34949, 10, -4 }, { 18199, 10, -4 }, { 6649, 10, -4 }, { -2053, 10, -3 }, { -16619, 10, -4 } }, z { { -197, 10, -4 }, { 10529, 10, -4 }, { 9287, 10, -4 }, { -9118, 10, -4 }, { 9464, 10, -4 }, { 1185, 10, -4 }, { 36, 10, -2 }, { 2957, 10, -4 }, { -3153, 10, -4 }, { 8138, 10, -4 }, { 7478, 10, -4 }, { 13216, 10, -4 }, { 1767, 10, -4 }, { 492, 10, -4 }, { -495, 10, -3 }, { -5587, 10, -4 }, { -2503, 10, -4 }, { -3771, 10, -4 }, { 867, 10, -4 }, { -9658, 10, -4 }, { -1812, 10, -3 }, { -11923, 10, -4 }, { 19625, 10, -4 }, { 18955, 10, -4 }, { 3602, 10, -4 }, { 1823, 10, -4 }, { -8923, 10, -4 }, { -388, 10, -3 }, { -5686, 10, -4 }, { -11264, 10, -4 }, { -27553, 10, -4 }, { -976, 10, -3 }, { -14422, 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 "005BFD0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 519621, 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 { 40673, 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 { "10498660 4 18334569127195583428", "10693767 8 17914032438890656631", "10730089 88 18129675105600463278", "10756046 5 18265336101510313334", "10759866 29 17968653805066051107", "10967382 1 17615953844335626897", "11458722 379 18410011022434557687", "11640471 11 17603880978718208484", "12035759 4 18113617897654200924", "12173636 292 18265321820733264509", "12236239 1 17821721711856102154", "12363563 72 16988568961905097876", "12553582 1 18409721889953151731", "12670546 177 18410300228716489428", "12954195 1 18200318714747492957", "13140716 1 18120639486763363723", "14790565 3 17909838634901067505", "15475509 8 18130521751461301077", "16752209 62 18409441479643059699", "16945 1 18337935858028255089", "1813 80 14476696221225992568", "18915476 22 16987703762128524048", "19591789 44 18410011082943927691", "19862831 5 18336268955450944788", "20871999 31 18410864273812633364", "21634736 98 18264487454500514524", "221357 26 18341893021645793847", "22182313 1 18195508506169018441", "22907989 373 17826831236499966406", "2334 1 17832411369690498897", "23366157 5 17680984098483408371", "23402539 116 18409729530942531884", "23557571 272 18201726128333094894", "23559900 14 18343581816441713624", "25147074 1 18117548540302367947", "2748010 2 17977370956847568195", "474 4 17167869647113658574", "5283173 99 18411700985435585072", "9709674 26 18270955872806243112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42429, 10, -2 }, { 864, 10, -2 }, { 273, 10, -2 }, { 12, 10, -1 }, { 576, 10, -2 }, { 43, 10, -2 }, { -13, 10, -2 }, { -152, 10, -2 }, { -46, 10, -1 }, { -242, 10, -2 }, { 23, 10, -2 }, { 115, 10, -2 }, { 1, 10, -2 }, { -12, 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 { 967617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2208, 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, 8, 6, 10, 5, 7, 3, 11, 4, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "10 0.54", "11 0.54", "12 0.48", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.04", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.01", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.45", "33 0.15", "4 -0.53", "5 -0.42", "7 0.09", "8 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 { 22, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "5 1 19 20 21 22 rings", "6 5 6 7 8 10 11 rings", "6 6 7 9 13 15 17 rings", "6 6 8 9 14 16 18 rings" } } }, count { heavy-atom 22, 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 5 } } }