PC-Compounds ::= { { id { id cid 1982446 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 17, 20, 13, 19, 16, 23, 24, 23, 16, 20, 41, 8, 9, 16, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 21, 22, 15, 37, 38, 17, 18, 19, 20, 23, 39, 40, 42, 43, 44, 45, 46, 47, 25, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 7401, 10, -4 }, { 4722, 10, -3 }, { -19924, 10, -4 }, { -325, 10, -3 }, { 19184, 10, -4 }, { -11762, 10, -4 }, { -3544, 10, -3 }, { -44944, 10, -4 }, { -40175, 10, -4 }, { -59344, 10, -4 }, { -54588, 10, -4 }, { -64019, 10, -4 }, { 49378, 10, -4 }, { 38381, 10, -4 }, { 24891, 10, -4 }, { -21602, 10, -4 }, { 23623, 10, -4 }, { 12192, 10, -4 }, { 3505, 10, -3 }, { 1807, 10, -4 }, { 62998, 10, -4 }, { 50102, 10, -4 }, { 10042, 10, -4 }, { -6106, 10, -4 }, { -21115, 10, -4 }, { -35285, 10, -4 }, { -44664, 10, -4 }, { -41743, 10, -4 }, { -3365, 10, -3 }, { -39384, 10, -4 }, { -65951, 10, -4 }, { -60116, 10, -4 }, { -57859, 10, -4 }, { -55088, 10, -4 }, { -64604, 10, -4 }, { -74127, 10, -4 }, { 38775, 10, -4 }, { 40181, 10, -4 }, { 3605, 10, -3 }, { 33825, 10, -4 }, { -14897, 10, -4 }, { 70962, 10, -4 }, { 6547, 10, -3 }, { 63131, 10, -4 }, { 53108, 10, -4 }, { 57308, 10, -4 }, { 40497, 10, -4 }, { -1796, 10, -4 }, { -1719, 10, -4 }, { -25659, 10, -4 }, { -25579, 10, -4 }, { -23668, 10, -4 } }, y { { 19304, 10, -4 }, { 16775, 10, -4 }, { 23491, 10, -4 }, { -23873, 10, -4 }, { -28598, 10, -4 }, { 1307, 10, -4 }, { 5558, 10, -4 }, { 14883, 10, -4 }, { 3154, 10, -4 }, { 9843, 10, -4 }, { -1856, 10, -4 }, { 749, 10, -3 }, { 423, 10, -3 }, { -5917, 10, -4 }, { 488, 10, -4 }, { 11341, 10, -4 }, { 14212, 10, -4 }, { -597, 10, -3 }, { 23749, 10, -4 }, { 3101, 10, -4 }, { -901, 10, -4 }, { 6203, 10, -4 }, { -20222, 10, -4 }, { -37906, 10, -4 }, { -39883, 10, -4 }, { -4055, 10, -4 }, { 24983, 10, -4 }, { 15869, 10, -4 }, { -4138, 10, -4 }, { 12435, 10, -4 }, { 17091, 10, -4 }, { 486, 10, -4 }, { -2801, 10, -4 }, { -11881, 10, -4 }, { 17093, 10, -4 }, { 3258, 10, -4 }, { -14607, 10, -4 }, { -9461, 10, -4 }, { 28425, 10, -4 }, { 31693, 10, -4 }, { -836, 10, -3 }, { 619, 10, -3 }, { -10621, 10, -4 }, { -1889, 10, -4 }, { -3031, 10, -4 }, { 14061, 10, -4 }, { 9297, 10, -4 }, { -42533, 10, -4 }, { -42468, 10, -4 }, { -35175, 10, -4 }, { -35133, 10, -4 }, { -50515, 10, -4 } }, z { { 1573, 10, -4 }, { 4354, 10, -4 }, { 1703, 10, -4 }, { 1701, 10, -4 }, { 1623, 10, -4 }, { 1697, 10, -4 }, { 1828, 10, -4 }, { 9372, 10, -4 }, { -12524, 10, -4 }, { 8901, 10, -4 }, { -12945, 10, -4 }, { -543, 10, -3 }, { -2475, 10, -4 }, { 1593, 10, -4 }, { 1485, 10, -4 }, { 1743, 10, -4 }, { 1537, 10, -4 }, { 1566, 10, -4 }, { 1148, 10, -4 }, { 1618, 10, -4 }, { 2398, 10, -4 }, { -17702, 10, -4 }, { 1631, 10, -4 }, { 1765, 10, -4 }, { 1836, 10, -4 }, { 7146, 10, -4 }, { 5076, 10, -4 }, { 19818, 10, -4 }, { -17483, 10, -4 }, { -18338, 10, -4 }, { 13792, 10, -4 }, { 14575, 10, -4 }, { -23361, 10, -4 }, { -8517, 10, -4 }, { -107, 10, -2 }, { -5365, 10, -4 }, { -5063, 10, -4 }, { 11828, 10, -4 }, { -8701, 10, -4 }, { 8578, 10, -4 }, { 1664, 10, -4 }, { -138, 10, -4 }, { -1996, 10, -4 }, { 13315, 10, -4 }, { -22768, 10, -4 }, { -20236, 10, -4 }, { -21944, 10, -4 }, { -718, 10, -3 }, { 10706, 10, -4 }, { -6946, 10, -4 }, { 10636, 10, -4 }, { 1874, 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 "001E3FEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556334, 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 { 40658, 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 { "10050765 1 18194402428100703688", "10090160 65 18335419045784311345", "10411042 1 17689998929916360370", "10693767 8 18059293137366786070", "1100329 8 18339361971580106344", "11578080 2 16700312347845472946", "11796584 16 14836124342709347204", "11991303 11 17822300122959423075", "12236239 1 17846498123613650809", "12293681 25 17773063958329531742", "12730499 353 18335427850303621147", "12788726 201 17274263825767775473", "13052359 8 18335422425586405058", "13140716 1 18339919437450913696", "13540713 4 18055642969700769472", "13583140 156 17022897969212259729", "13631057 29 18201710817534651767", "13692114 37 18129365137595121383", "13836976 161 18333735710593522900", "138480 1 17617942426667776123", "14528608 73 18413387639960814893", "14787075 74 18202560687560200857", "14790565 3 18339648849763059241", "14840074 17 18040157327132847557", "14931854 50 18196626680089508287", "15131766 46 15576711520206704910", "15537594 2 18202280278425988941", "15629462 23 16701198394797287706", "17138139 8 17914869132974217687", "19427546 20 17973174104101119102", "19591789 44 18266178319148599174", "20028762 73 18201996612509841190", "21033650 10 17272885093415041944", "21054139 6 18343011216645194655", "21236236 1 18339641269093008139", "21307412 95 17985856812083154054", "21344244 181 17775297053107209174", "21623969 137 18334587832600707371", "21781051 124 18042991859577510346", "21796203 349 17402364493535801859", "22311459 1 18410292493992065880", "23402539 116 18201717353509648405", "23536379 177 16343706512636572092", "23558518 356 17900825165072221018", "23559900 14 18271246127587624328", "23569943 247 17343242726923852798", "23576562 1 18042980954845482980", "3178227 256 18335995211067474297", "335352 9 18411139135146174948", "404807 14 15045873614737271284", "4058900 60 18187927206260433253", "4340502 62 18411422795280232623", "474229 33 18408604755794952747", "5104073 3 18265887137820159048", "5486654 2 18411142437084819621", "59755656 215 18410295774487152724", "59755656 520 18335415785656486935", "7164475 11 17904766927137386150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48988, 10, -2 }, { 1396, 10, -2 }, { 351, 10, -2 }, { 98, 10, -2 }, { 502, 10, -2 }, { 478, 10, -2 }, { -34, 10, -2 }, { -65, 10, -1 }, { -211, 10, -2 }, { 72, 10, -2 }, { 58, 10, -2 }, { 38, 10, -2 }, { -19, 10, -2 }, { -45, 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 { 1016143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 29, 82, 64, 27, 6, 70, 65, 81, 35, 26, 68, 57, 46, 37, 42, 58, 25, 11, 72, 43, 8, 17, 69, 24, 76, 16, 48, 50, 77, 66, 12, 40, 60, 52, 71, 10, 61, 84, 30, 15, 32, 41, 2, 39, 19, 33, 20, 73, 75, 14, 53, 38, 47, 45, 85, 4, 51, 5, 56, 62, 55, 3, 44, 80, 13, 86, 9, 78, 54, 74, 59, 36, 63, 18, 49, 23, 67, 34, 83, 22, 28, 31, 7, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.08", "13 0.28", "14 0.18", "15 -0.18", "16 0.57", "17 -0.14", "18 -0.09", "19 0.46", "2 -0.56", "20 0.1", "23 0.81", "24 0.28", "3 -0.57", "4 -0.43", "41 0.37", "5 -0.57", "6 -0.49", "7 0.06" } }, { 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 { 8, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "3 13 21 22 hydrophobe", "5 1 15 17 18 20 rings", "6 2 13 14 15 17 19 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 4 } } }