PC-Compounds ::= { { id { id cid 5384654 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18 }, aid2 { 15, 31, 16, 32, 19, 20, 6, 11, 27, 12, 28, 9, 11, 13, 10, 12, 14, 15, 21, 16, 22, 23, 24, 17, 25, 18, 26, 19, 20, 19, 29, 20, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 5, rbottom 23, parity any, type planar }, planar { left 8, ltop 10, lbottom 14, right 12, rtop 6, rbottom 24, parity any, type planar } }, 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 }, conformers { { x { { 54341, 10, -4 }, { -60791, 10, -4 }, { 69776, 10, -4 }, { -68894, 10, -4 }, { 7151, 10, -4 }, { -5892, 10, -4 }, { 29661, 10, -4 }, { -29105, 10, -4 }, { 35542, 10, -4 }, { -38605, 10, -4 }, { 16422, 10, -4 }, { -16037, 10, -4 }, { 38206, 10, -4 }, { -33931, 10, -4 }, { 48732, 10, -4 }, { -51761, 10, -4 }, { 51422, 10, -4 }, { -46999, 10, -4 }, { 57672, 10, -4 }, { -56911, 10, -4 }, { 29267, 10, -4 }, { -34804, 10, -4 }, { 12093, 10, -4 }, { -1241, 10, -3 }, { 33774, 10, -4 }, { -27097, 10, -4 }, { 9867, 10, -4 }, { -8118, 10, -4 }, { 57874, 10, -4 }, { -507, 10, -2 }, { 47264, 10, -4 }, { -55888, 10, -4 } }, y { { -2034, 10, -3 }, { -16781, 10, -4 }, { -963, 10, -4 }, { 6795, 10, -4 }, { -522, 10, -4 }, { 2906, 10, -4 }, { 5314, 10, -4 }, { -1675, 10, -4 }, { -6692, 10, -4 }, { -10768, 10, -4 }, { 7426, 10, -4 }, { -4416, 10, -4 }, { 15016, 10, -4 }, { 10422, 10, -4 }, { -898, 10, -3 }, { -8192, 10, -4 }, { 13071, 10, -4 }, { 13327, 10, -4 }, { 87, 10, -3 }, { 4183, 10, -4 }, { -14002, 10, -4 }, { -19756, 10, -4 }, { 1642, 10, -3 }, { -13452, 10, -4 }, { 23962, 10, -4 }, { 17391, 10, -4 }, { -9109, 10, -4 }, { 11431, 10, -4 }, { 20245, 10, -4 }, { 2232, 10, -3 }, { -25671, 10, -4 }, { -24272, 10, -4 } }, z { { -9201, 10, -4 }, { 11265, 10, -4 }, { 3815, 10, -4 }, { -1448, 10, -4 }, { -5424, 10, -4 }, { -5753, 10, -4 }, { 1214, 10, -4 }, { -717, 10, -4 }, { -452, 10, -3 }, { 5503, 10, -4 }, { 368, 10, -4 }, { -491, 10, -4 }, { 7862, 10, -4 }, { -7178, 10, -4 }, { -3786, 10, -4 }, { 5388, 10, -4 }, { 8789, 10, -4 }, { -7491, 10, -4 }, { 3004, 10, -4 }, { -12, 10, -2 }, { -9494, 10, -4 }, { 10281, 10, -4 }, { 4694, 10, -4 }, { 4351, 10, -4 }, { 12127, 10, -4 }, { -11884, 10, -4 }, { -10035, 10, -4 }, { -10753, 10, -4 }, { 13724, 10, -4 }, { -12276, 10, -4 }, { -13214, 10, -4 }, { 15066, 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 "005229CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 47235, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42242, 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 { "10 15 18338789118096830000", "10299344 5 16515684437809159536", "10912923 1 16272203115297660789", "10968037 39 9799691506968743577", "11089746 13 15482666905684394856", "11315181 36 17748828536131012189", "12091667 2 18273492382181500325", "12236239 1 16153428350253304085", "12516196 113 18409729573254310412", "12616971 3 17203603787547963428", "13073987 5 18129945581376964232", "13167372 99 17489594415564326537", "13533116 47 16773801355751968814", "1420 363 18408042913742614133", "14341114 176 18413111679505646073", "14933364 13 18409730672850321192", "15183329 4 18411982429566270730", "15348495 7 18339360889147796465", "17844677 252 18259708912425892972", "18222031 100 16660362610045207439", "18927931 339 17821732754428256659", "19433438 28 18408601478550562289", "19489759 90 17967812752265397505", "20645477 70 18131071498664272678", "21033648 29 18200576056292879409", "21623969 137 18202850950039986302", "220451 1 17561364015165485462", "2297311 6 18113623365617184197", "2303208 19 18409457976596827063", "23035841 295 16732700549610054009", "23522609 53 15430896297094415581", "23536379 177 18202282489685351745", "23559900 14 18335698373314492281", "239999 70 18408323290036001946", "2767999 5 15554447405142885417", "29717793 49 14273730734103727618", "300161 21 16988555831857413972", "3004659 81 17531251664540927316", "351380 3 15791728620039607169", "3545911 37 18260828177098308373", "4073 2 18261394507133346522", "4325135 7 12035449432803255480", "5104073 3 18340768135119092536", "542803 24 15574433215226746653", "59755656 215 18260266313291993747", "9995097 60 18413388730676539535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37815, 10, -2 }, { 2006, 10, -2 }, { 149, 10, -2 }, { 89, 10, -2 }, { 116, 10, -2 }, { 21, 10, -2 }, { 5, 10, -2 }, { 173, 10, -2 }, { 221, 10, -2 }, { -3, 10, -1 }, { 3, 10, -2 }, { 8, 10, -2 }, { 4, 10, -2 }, { 225, 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 { 807061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2079, 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 "2012.02.08" }, value ivec { 1, 42, 40, 5, 33, 56, 2, 52, 46, 4, 35, 49, 34, 6, 51, 3, 15, 39, 48, 45, 12, 31, 50, 47, 44, 30, 54, 18, 53, 20, 32, 17, 36, 22, 43, 38, 13, 16, 55, 25, 29, 19, 41, 37, 9, 27, 11, 23, 21, 26, 8, 24, 10, 14, 28, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 -0.15", "11 -0.05", "12 -0.05", "13 -0.15", "14 -0.15", "15 0.09", "16 0.09", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.53", "20 0.54", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "4 -0.57", "5 -0.5", "6 -0.5", "9 -0.15" } }, { 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 { 3, 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 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 119 } } }