PC-Compounds ::= { { id { id cid 25180933 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 16, 18, 18, 18 }, aid2 { 6, 15, 8, 18, 15, 9, 10, 16, 7, 13, 17, 7, 14, 19, 11, 12, 11, 20, 12, 21, 22, 23, 15, 24, 25, 26, 27, 17, 28, 29, 30 }, order { single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, triple, 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 }, conformers { { x { { 4996, 10, -3 }, { -59895, 10, -4 }, { 49539, 10, -4 }, { -18412, 10, -4 }, { 221, 10, -2 }, { 42703, 10, -4 }, { 29319, 10, -4 }, { -46293, 10, -4 }, { -24988, 10, -4 }, { -25778, 10, -4 }, { -38928, 10, -4 }, { -39717, 10, -4 }, { 2871, 10, -3 }, { 51222, 10, -4 }, { 4348, 10, -3 }, { -4112, 10, -4 }, { 789, 10, -3 }, { -668, 10, -2 }, { 23807, 10, -4 }, { -19387, 10, -4 }, { -20785, 10, -4 }, { -43996, 10, -4 }, { -44816, 10, -4 }, { 23599, 10, -4 }, { 57881, 10, -4 }, { 45239, 10, -4 }, { 5736, 10, -3 }, { -77518, 10, -4 }, { -64809, 10, -4 }, { -64656, 10, -4 } }, y { { 471, 10, -4 }, { -1009, 10, -4 }, { 23032, 10, -4 }, { -274, 10, -4 }, { 515, 10, -4 }, { -11621, 10, -4 }, { -11815, 10, -4 }, { -774, 10, -4 }, { -3923, 10, -4 }, { 3125, 10, -4 }, { -4174, 10, -4 }, { 2875, 10, -4 }, { 12099, 10, -4 }, { -2376, 10, -3 }, { 12418, 10, -4 }, { 1, 10, -4 }, { 233, 10, -4 }, { 2581, 10, -4 }, { -21118, 10, -4 }, { -6596, 10, -4 }, { 5994, 10, -4 }, { -7022, 10, -4 }, { 5632, 10, -4 }, { 21592, 10, -4 }, { -24912, 10, -4 }, { -32886, 10, -4 }, { -22865, 10, -4 }, { 1842, 10, -4 }, { 12973, 10, -4 }, { -4424, 10, -4 } }, z { { 747, 10, -4 }, { -2405, 10, -4 }, { -189, 10, -3 }, { -1211, 10, -4 }, { -87, 10, -4 }, { 194, 10, -3 }, { 1565, 10, -4 }, { -2012, 10, -4 }, { -12959, 10, -4 }, { 10136, 10, -4 }, { -1336, 10, -3 }, { 9735, 10, -4 }, { -1237, 10, -4 }, { 3601, 10, -4 }, { -833, 10, -4 }, { -808, 10, -4 }, { -475, 10, -4 }, { 9554, 10, -4 }, { 2483, 10, -4 }, { -21888, 10, -4 }, { 19362, 10, -4 }, { -2254, 10, -3 }, { 18904, 10, -4 }, { -2494, 10, -4 }, { -501, 10, -3 }, { 4483, 10, -4 }, { 1262, 10, -3 }, { 7443, 10, -4 }, { 12384, 10, -4 }, { 17697, 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 "01803B0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 481361, 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 { 20297, 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 { "10595046 47 18343018934353181149", "10912923 1 18060420226551664307", "11287383 113 18113337539379452147", "12107183 9 17623861118997054323", "12236239 1 18202001032257697303", "12403259 415 17676200252065081951", "12596602 18 18410578401063731731", "12616971 3 18272925016447966903", "12916748 109 16443061698973698253", "13167372 99 18270967843159867065", "13167823 11 18343579637959812870", "13533116 47 18411981343224641034", "13760787 5 18341887493859288783", "13955234 65 18408597072773648362", "1420 363 16950285100780947427", "14341114 176 18260270745998650845", "14386348 63 17312823775124526155", "17834072 33 18272086119077272127", "17844677 252 18261395507391182493", "19433438 28 17676201347171050541", "19489759 90 15195286417782638595", "200 152 18412258420107133665", "20281389 69 17989205937169840289", "20645477 70 18334290938475560946", "21033648 29 17822837758575750453", "21267235 1 18339083692591774774", "220451 1 18343585165703827863", "2297311 6 16226052154663083167", "2303208 19 17458070339443942771", "23081809 10 17988921184995536183", "23175994 123 17676490549305863613", "23402539 116 16271919407750397901", "23536379 177 18411419497346619185", "23557571 272 16298668270248011143", "23559900 14 16081381760190834734", "239999 70 17458346343017238690", "29717793 49 17704078386968164252", "300161 21 17988918994008489540", "3004659 81 17918280827123106934", "34797466 226 16298680429384757134", "3545911 37 18187366558140561268", "4073 2 18041566952289230394", "5104073 3 18130781308645309939", "522135 26 18410011035931265870", "5281201 14 17968093093244129036", "542803 24 18131351920935950669", "573450 72 17561359565257827375", "6025842 7 18410013243697683870", "8272917 22 18343304751921811974", "90127 26 17894911797790019476", "9971528 1 17894632556523272796" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 1578, 10, -2 }, { 152, 10, -2 }, { 99, 10, -2 }, { 761, 10, -2 }, { 1, 10, -2 }, { -1, 10, -1 }, { 47, 10, -2 }, { 199, 10, -2 }, { -386, 10, -2 }, { 5, 10, -2 }, { 131, 10, -2 }, { 7, 10, -2 }, { -94, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 75216, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1951, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 0.14", "15 0.71", "16 -0.07", "17 -0.06", "18 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 0.07", "5 0.06", "6 -0.06", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 { 1, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 1 5 6 7 13 15 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 18, 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 1 } } }