PC-Compounds ::= { { id { id cid 51712 }, 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 }, element { o, o, n, n, n, 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, 2, 3, 3, 3, 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, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 14, 19, 6, 7, 8, 9, 13, 14, 11, 19, 46, 15, 16, 20, 17, 18, 21, 11, 22, 23, 10, 24, 25, 12, 26, 27, 28, 29, 14, 30, 31, 19, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { double, 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, single, single, 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 }, conformers { { x { { -36496, 10, -4 }, { -13401, 10, -4 }, { 32675, 10, -4 }, { -36077, 10, -4 }, { -56, 10, -3 }, { 40017, 10, -4 }, { 40703, 10, -4 }, { 19886, 10, -4 }, { -43612, 10, -4 }, { -56789, 10, -4 }, { 12051, 10, -4 }, { -52994, 10, -4 }, { -23989, 10, -4 }, { -40993, 10, -4 }, { 42678, 10, -4 }, { 32056, 10, -4 }, { 43398, 10, -4 }, { 53747, 10, -4 }, { -12299, 10, -4 }, { 4948, 10, -3 }, { 35756, 10, -4 }, { 19985, 10, -4 }, { 13646, 10, -4 }, { -38312, 10, -4 }, { -44917, 10, -4 }, { -61813, 10, -4 }, { -63571, 10, -4 }, { 17017, 10, -4 }, { 10143, 10, -4 }, { -49954, 10, -4 }, { -61094, 10, -4 }, { -22042, 10, -4 }, { -25252, 10, -4 }, { 43687, 10, -4 }, { 34895, 10, -4 }, { 52668, 10, -4 }, { 28539, 10, -4 }, { 38462, 10, -4 }, { 23481, 10, -4 }, { 44558, 10, -4 }, { 53247, 10, -4 }, { 35371, 10, -4 }, { 51993, 10, -4 }, { 58563, 10, -4 }, { 61097, 10, -4 }, { -716, 10, -4 } }, y { { -18868, 10, -4 }, { 2095, 10, -4 }, { -419, 10, -4 }, { 3602, 10, -4 }, { 11686, 10, -4 }, { -1297, 10, -3 }, { 10851, 10, -4 }, { -945, 10, -4 }, { 11913, 10, -4 }, { 4536, 10, -4 }, { 11885, 10, -4 }, { -10097, 10, -4 }, { 8361, 10, -4 }, { -941, 10, -3 }, { -15543, 10, -4 }, { -24407, 10, -4 }, { 945, 10, -3 }, { 11506, 10, -4 }, { 6772, 10, -4 }, { -12944, 10, -4 }, { 20376, 10, -4 }, { -2948, 10, -4 }, { -8893, 10, -4 }, { 1243, 10, -3 }, { 21968, 10, -4 }, { 6425, 10, -4 }, { 7628, 10, -4 }, { 20768, 10, -4 }, { 13434, 10, -4 }, { -14723, 10, -4 }, { -15834, 10, -4 }, { 2301, 10, -4 }, { 1884, 10, -3 }, { -2649, 10, -3 }, { -13657, 10, -4 }, { -12575, 10, -4 }, { -21879, 10, -4 }, { -33254, 10, -4 }, { -27515, 10, -4 }, { 19884, 10, -4 }, { 56, 10, -2 }, { 6227, 10, -4 }, { 10742, 10, -4 }, { 21208, 10, -4 }, { 3942, 10, -4 }, { 15306, 10, -4 } }, z { { -10451, 10, -4 }, { 10978, 10, -4 }, { 5813, 10, -4 }, { -3445, 10, -4 }, { -5854, 10, -4 }, { 408, 10, -3 }, { 1024, 10, -4 }, { -1151, 10, -4 }, { 5642, 10, -4 }, { 6928, 10, -4 }, { 1203, 10, -4 }, { 4996, 10, -4 }, { -9814, 10, -4 }, { -4156, 10, -4 }, { -10724, 10, -4 }, { 10286, 10, -4 }, { -13931, 10, -4 }, { 8905, 10, -4 }, { -327, 10, -4 }, { 9582, 10, -4 }, { 3124, 10, -4 }, { -11874, 10, -4 }, { 3108, 10, -4 }, { 15203, 10, -4 }, { 1543, 10, -4 }, { 16455, 10, -4 }, { -1125, 10, -4 }, { -2757, 10, -4 }, { 11885, 10, -4 }, { 14437, 10, -4 }, { 429, 10, -4 }, { -18726, 10, -4 }, { -12695, 10, -4 }, { -11711, 10, -4 }, { -18098, 10, -4 }, { -13947, 10, -4 }, { 20353, 10, -4 }, { 11303, 10, -4 }, { 4227, 10, -4 }, { -17364, 10, -4 }, { -1665, 10, -3 }, { -20554, 10, -4 }, { 19697, 10, -4 }, { 7162, 10, -4 }, { 5974, 10, -4 }, { -15348, 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 "0000CA0000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 579651, 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 { 35522, 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 { "11089746 13 10952052238648420484", "11128504 68 16588314881589466711", "11287383 113 16226051123428008501", "12107183 9 17764030168631418249", "12596602 18 17846780736397583522", "12616971 3 18410566271585808142", "12788726 201 17774731869986623401", "13073987 5 18410576163095814881", "13167823 11 18411700976206905259", "13533116 47 18060422374320343770", "13551218 46 18410576163486399447", "13675066 3 16271926021514756533", "13955234 65 17561078091246545726", "14251764 18 18343871022522860065", "14341114 176 18131074826704790097", "146900 427 18201150057560858032", "15537594 2 18410296929844197191", "17834072 33 18411140259589271416", "17844677 252 18335144150397318093", "1813 80 17603590716286084685", "20281475 54 18409725149316539885", "20300324 65 11025798700317097855", "20645477 70 18409732816434536894", "21033648 29 14979674347622471201", "212847 35 12607406598538348504", "220451 1 18411991260309291501", "22224240 67 18336256947371498424", "22485316 2 18411416206821583941", "22950370 63 18409735049469371205", "23402539 116 17240473711120574429", "235170 7 15647049331123268095", "23559900 14 17489314078996418796", "239999 70 18413112749712093278", "300161 21 18343858922576899501", "3004659 81 18410577245533029102", "33824 294 18333446535178254986", "351380 180 9799691493514174987", "351380 3 18408324358728822447", "4340502 62 18411414034364418616", "5104073 3 18341046311550649800", "542803 24 16988846089704959560", "5924683 9 17274530040773208031", "633830 44 17095520656592775305", "88748 71 17826227389710398738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36433, 10, -2 }, { 145, 10, -1 }, { 191, 10, -2 }, { 113, 10, -2 }, { 668, 10, -2 }, { 101, 10, -2 }, { -14, 10, -2 }, { 127, 10, -2 }, { 133, 10, -2 }, { -137, 10, -2 }, { 6, 10, -2 }, { -52, 10, -2 }, { 1, 10, -1 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 71977, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2202, 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 { 3, 28, 7, 19, 21, 24, 22, 6, 31, 18, 26, 5, 15, 9, 12, 13, 23, 29, 8, 30, 20, 32, 2, 11, 17, 14, 1, 10, 16, 25, 4, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "11 0.3", "12 0.06", "13 0.36", "14 0.57", "19 0.57", "2 -0.57", "3 -0.81", "4 -0.66", "46 0.37", "5 -0.73", "6 0.27", "7 0.27", "8 0.27", "9 0.3" } }, { 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 { 88, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "3 6 15 16 hydrophobe", "3 7 17 18 hydrophobe", "5 4 9 10 12 14 rings" } } }, count { heavy-atom 19, 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 } } }