PC-Compounds ::= { { id { id cid 44263687 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 15, 52, 21, 53, 22, 54, 5, 6, 10, 23, 7, 12, 24, 9, 16, 19, 8, 13, 25, 11, 15, 20, 14, 18, 26, 11, 27, 28, 29, 30, 14, 31, 32, 17, 33, 34, 35, 36, 17, 37, 21, 38, 39, 40, 41, 22, 42, 43, 44, 45, 46, 47, 48, 49, 22, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 16, bottom 9, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 15, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 14, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 17, bottom 8, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 22, bottom 16, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 21, bottom 18, below 51, parity counterclockwise, type tetrahedral } }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -44187, 10, -4 }, { 45827, 10, -4 }, { 54202, 10, -4 }, { -513, 10, -4 }, { -9888, 10, -4 }, { 14699, 10, -4 }, { -24739, 10, -4 }, { -2999, 10, -3 }, { 16764, 10, -4 }, { -5374, 10, -4 }, { -19546, 10, -4 }, { -7069, 10, -4 }, { -3494, 10, -3 }, { 7656, 10, -4 }, { -34399, 10, -4 }, { 23975, 10, -4 }, { -39873, 10, -4 }, { 31452, 10, -4 }, { 18766, 10, -4 }, { -4218, 10, -3 }, { 38735, 10, -4 }, { 40621, 10, -4 }, { -1702, 10, -4 }, { -7433, 10, -4 }, { -25471, 10, -4 }, { 13995, 10, -4 }, { 956, 10, -4 }, { -4857, 10, -4 }, { -22715, 10, -4 }, { -19063, 10, -4 }, { -12878, 10, -4 }, { -10002, 10, -4 }, { -31046, 10, -4 }, { -43444, 10, -4 }, { 9008, 10, -4 }, { 10379, 10, -4 }, { -25966, 10, -4 }, { 20958, 10, -4 }, { 22974, 10, -4 }, { -50813, 10, -4 }, { -36121, 10, -4 }, { 32508, 10, -4 }, { 34831, 10, -4 }, { 12952, 10, -4 }, { 29256, 10, -4 }, { 173, 10, -2 }, { -50652, 10, -4 }, { -39512, 10, -4 }, { -45708, 10, -4 }, { 4318, 10, -3 }, { 38914, 10, -4 }, { -46914, 10, -4 }, { 44638, 10, -4 }, { 55284, 10, -4 } }, y { { -6852, 10, -4 }, { -20861, 10, -4 }, { 6249, 10, -4 }, { -5169, 10, -4 }, { 7174, 10, -4 }, { -979, 10, -4 }, { 2768, 10, -4 }, { -8232, 10, -4 }, { 9617, 10, -4 }, { -1383, 10, -3 }, { -19003, 10, -4 }, { 17733, 10, -4 }, { 14107, 10, -4 }, { 21785, 10, -4 }, { -103, 10, -4 }, { -13043, 10, -4 }, { 13092, 10, -4 }, { 13877, 10, -4 }, { 4491, 10, -4 }, { -155, 10, -2 }, { -9215, 10, -4 }, { 1893, 10, -4 }, { -11315, 10, -4 }, { 12131, 10, -4 }, { -902, 10, -4 }, { 4991, 10, -4 }, { -22677, 10, -4 }, { -836, 10, -3 }, { -24778, 10, -4 }, { -26181, 10, -4 }, { 26827, 10, -4 }, { 1409, 10, -3 }, { 24024, 10, -4 }, { 12496, 10, -4 }, { 28693, 10, -4 }, { 27397, 10, -4 }, { 1858, 10, -4 }, { -17875, 10, -4 }, { -20772, 10, -4 }, { 13557, 10, -4 }, { 21498, 10, -4 }, { 20922, 10, -4 }, { 19452, 10, -4 }, { 1323, 10, -3 }, { 7523, 10, -4 }, { -3192, 10, -4 }, { -8785, 10, -4 }, { -19944, 10, -4 }, { -2362, 10, -3 }, { -6288, 10, -4 }, { -2126, 10, -4 }, { -84, 10, -3 }, { -27695, 10, -4 }, { 132, 10, -2 } }, z { { -19005, 10, -4 }, { -2407, 10, -4 }, { -7985, 10, -4 }, { 7355, 10, -4 }, { 8836, 10, -4 }, { 6644, 10, -4 }, { 10626, 10, -4 }, { 109, 10, -3 }, { -4551, 10, -4 }, { -4449, 10, -4 }, { -2165, 10, -4 }, { -2061, 10, -4 }, { 8782, 10, -4 }, { -2734, 10, -4 }, { -11259, 10, -4 }, { 3481, 10, -4 }, { -5685, 10, -4 }, { -5966, 10, -4 }, { 20645, 10, -4 }, { 7378, 10, -4 }, { 1889, 10, -4 }, { -8459, 10, -4 }, { 16405, 10, -4 }, { 18322, 10, -4 }, { 20965, 10, -4 }, { -14137, 10, -4 }, { -5608, 10, -4 }, { -13912, 10, -4 }, { -10943, 10, -4 }, { 6143, 10, -4 }, { -229, 10, -4 }, { -1193, 10, -3 }, { 11241, 10, -4 }, { 15531, 10, -4 }, { -1115, 10, -3 }, { 6278, 10, -4 }, { -17927, 10, -4 }, { -5886, 10, -4 }, { 11213, 10, -4 }, { -61, 10, -2 }, { -11631, 10, -4 }, { -14322, 10, -4 }, { 2857, 10, -4 }, { 2367, 10, -3 }, { 21144, 10, -4 }, { 28329, 10, -4 }, { 909, 10, -3 }, { 17036, 10, -4 }, { 913, 10, -4 }, { 11459, 10, -4 }, { -18522, 10, -4 }, { -26144, 10, -4 }, { 4409, 10, -4 }, { -147, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A3690700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 840663, 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 { 50939, 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 { "10062212 137 18272653420175559531", "10498660 4 16515952740363825295", "10863032 1 18409169934646509448", "11578080 2 18057582340118326288", "12236239 1 18342742888500008409", "12553582 1 18411139147097621072", "12788726 201 17773327750472405312", "13224815 77 18341610442625020537", "14790565 3 18048887294723235633", "14993402 34 18410291423648351845", "15196674 1 18408609145256790858", "15209294 21 11097854068987012159", "15238133 3 16952504950032601205", "15536298 74 18341051908251712496", "15788980 27 17418097611126768924", "16752209 62 18264474131627941785", "16945 1 18270110365950177313", "17349148 13 17989208148344553623", "17804303 29 18060140933423582563", "18186145 218 17385723590711059785", "19862831 5 17603585209990096680", "200 152 18342457036513656068", "20645477 70 18261117348709583306", "20775438 99 16762492032594226607", "20871999 31 18335138708831450835", "21267235 1 18337968868809580546", "221357 26 18333726944823624277", "221490 88 18117569641191810954", "22393880 68 17821999943605093599", "231179 274 16805319998548415804", "23402539 116 18412548691266797252", "23402655 69 18260552208190692892", "23493267 7 18114179726974664075", "23559900 14 17917984010122580944", "296302 2 15719389538187617432", "3286 77 17489574658788286368", "335352 9 18265054634854005501", "34934 24 18187083936281274416", "350125 39 18410582807789769915", "4280585 95 17621608207494734550", "46194498 28 17458911573081394935", "465052 167 18123485018941564051", "474 4 17386579105864221036", "5104073 3 18409452475059882144", "5281201 14 17894355496593431798", "633830 44 16950572077394596764", "7364860 26 18198904910366774920", "74978 22 18338231678011124249", "90525 40 18343025497295318135", "9981440 41 17182506629445190992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43514, 10, -2 }, { 933, 10, -2 }, { 204, 10, -2 }, { 131, 10, -2 }, { 347, 10, -2 }, { 1, 10, -2 }, { -17, 10, -2 }, { 153, 10, -2 }, { 253, 10, -2 }, { -5, 10, -2 }, { 15, 10, -2 }, { -47, 10, -2 }, { -8, 10, -2 }, { -34, 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 { 922385, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2407, 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, 7, 2, 3, 6, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "15 0.28", "2 -0.68", "21 0.28", "22 0.28", "3 -0.68", "52 0.4", "53 0.4", "54 0.4" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "5 7 8 13 15 17 rings", "6 4 5 6 9 12 14 rings", "6 4 5 7 8 10 11 rings", "6 6 9 16 18 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 9, atom-chiral-def 6, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }