PC-Compounds ::= { { id { id cid 65084 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21 }, aid2 { 9, 13, 8, 30, 14, 32, 19, 33, 20, 34, 21, 35, 22, 36, 9, 10, 23, 12, 24, 11, 25, 26, 13, 14, 16, 17, 15, 18, 19, 27, 21, 28, 20, 29, 19, 31, 22, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, double } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 12, below 24, parity clockwise, 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 }, conformers { { x { { 613, 10, -3 }, { -4518, 10, -4 }, { 4633, 10, -3 }, { 48636, 10, -4 }, { -37928, 10, -4 }, { -47225, 10, -4 }, { -55977, 10, -4 }, { 3174, 10, -4 }, { -1431, 10, -4 }, { 17865, 10, -4 }, { 25907, 10, -4 }, { -16036, 10, -4 }, { 19692, 10, -4 }, { 39883, 10, -4 }, { 27327, 10, -4 }, { -25054, 10, -4 }, { -20369, 10, -4 }, { 47498, 10, -4 }, { 41218, 10, -4 }, { -33793, 10, -4 }, { -38479, 10, -4 }, { -4285, 10, -3 }, { 201, 10, -3 }, { -113, 10, -4 }, { 18848, 10, -4 }, { 21678, 10, -4 }, { 22384, 10, -4 }, { -21664, 10, -4 }, { -13333, 10, -4 }, { -1211, 10, -4 }, { 5834, 10, -3 }, { 55919, 10, -4 }, { 42665, 10, -4 }, { -30311, 10, -4 }, { -42434, 10, -4 }, { -60721, 10, -4 } }, y { { 6849, 10, -4 }, { -28228, 10, -4 }, { -19417, 10, -4 }, { 27664, 10, -4 }, { 1005, 10, -3 }, { -658, 10, -4 }, { 7907, 10, -4 }, { -16493, 10, -4 }, { -5214, 10, -4 }, { -19615, 10, -4 }, { -7036, 10, -4 }, { -1696, 10, -4 }, { 5275, 10, -4 }, { -7568, 10, -4 }, { 16932, 10, -4 }, { -2785, 10, -4 }, { 2609, 10, -4 }, { 4059, 10, -4 }, { 16311, 10, -4 }, { 5843, 10, -4 }, { 449, 10, -4 }, { 4762, 10, -4 }, { -13636, 10, -4 }, { -8357, 10, -4 }, { -25463, 10, -4 }, { -25908, 10, -4 }, { 26473, 10, -4 }, { -615, 10, -3 }, { 3578, 10, -4 }, { -35169, 10, -4 }, { 3651, 10, -4 }, { -17825, 10, -4 }, { 35205, 10, -4 }, { 10173, 10, -4 }, { -3778, 10, -4 }, { 6555, 10, -4 } }, z { { -2791, 10, -4 }, { 2203, 10, -4 }, { 351, 10, -3 }, { -2961, 10, -4 }, { 24198, 10, -4 }, { -21549, 10, -4 }, { 3288, 10, -4 }, { 4617, 10, -4 }, { -4723, 10, -4 }, { 1897, 10, -4 }, { 606, 10, -4 }, { -2575, 10, -4 }, { -1751, 10, -4 }, { 148, 10, -3 }, { -2827, 10, -4 }, { -13134, 10, -4 }, { 9945, 10, -4 }, { 284, 10, -4 }, { -183, 10, -3 }, { 11916, 10, -4 }, { -11164, 10, -4 }, { 1361, 10, -4 }, { 15144, 10, -4 }, { -15177, 10, -4 }, { -7341, 10, -4 }, { 10034, 10, -4 }, { -4505, 10, -4 }, { -229, 10, -2 }, { 18174, 10, -4 }, { 8156, 10, -4 }, { 998, 10, -4 }, { 3834, 10, -4 }, { -4403, 10, -4 }, { 30244, 10, -4 }, { -29416, 10, -4 }, { -5098, 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 "0000FE3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626803, 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 { 55863, 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 { "10411042 1 17760364393008035602", "10912923 1 18060136548230330957", "11089746 13 17846217804510689672", "11471102 20 18335415760339986854", "11796584 16 15195015903467496700", "12107183 9 17409943431121552971", "12236239 1 18059853939925527663", "12390115 104 17975992169789206508", "12403259 415 17749105569578516269", "12616971 3 18272368642321356639", "12633257 1 18334848442626378146", "13140716 1 18334013934697001322", "13583140 156 16733254733593408856", "13631057 29 18125431167170239839", "13675066 3 17385726910905350268", "13760787 5 18411979152448279180", "14386348 63 17240489074334292179", "14739800 52 17345736612811179232", "14848178 96 18196932395429197832", "15196674 1 18336264634508357034", "15342168 16 18335427905959094813", "15375358 24 17458620108047559613", "15475509 35 16153696584642492088", "15475509 8 17842023017389795878", "16988056 13 14675732749332890529", "1813 80 17696765363149304046", "18186145 218 18410579483142243350", "200 152 18343013381308445237", "204376 136 18335140920486576066", "20612939 158 18410571782355513484", "20645477 70 18261385620740398814", "21033648 144 18337383941798416044", "21033648 29 17458336438131791741", "21033650 10 16701484311018024112", "21065201 7 15574715759455174427", "23184049 59 18333455335144043188", "23366157 5 17343803490548633135", "23402539 116 17131823257871675205", "23559900 14 15864628337121981306", "23569943 247 17768821857902944534", "335352 9 18408603678628599742", "34797466 226 15051729832578599760", "4340502 62 18335435547618498667", "474 4 18413674603683871978", "5104073 3 18261387918827256866", "6034566 193 17608947708888704204", "633830 44 18200327544957582574", "77492 1 17988640757859126155", "8272917 22 18340488859176439862", "90127 26 17894628128090288996", "9981440 41 17123359444757303488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41166, 10, -2 }, { 1136, 10, -2 }, { 208, 10, -2 }, { 128, 10, -2 }, { 18, 10, -1 }, { 41, 10, -2 }, { 12, 10, -2 }, { -443, 10, -2 }, { -32, 10, -2 }, { -294, 10, -2 }, { 17, 10, -2 }, { 238, 10, -2 }, { -23, 10, -2 }, { -101, 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 { 910195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2196, 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, 2, 4, 6, 5, 3 } } } } }, 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 -0.36", "10 0.14", "11 -0.14", "12 -0.14", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.68", "20 0.08", "21 0.08", "22 0.08", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.4", "31 0.15", "32 0.45", "33 0.45", "34 0.45", "35 0.45", "36 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 -0.53", "8 0.28", "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 { 18, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "6 1 8 9 10 11 13 rings", "6 11 13 14 15 18 19 rings", "6 12 16 17 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 99 } } }