PC-Compounds ::= { { id { id cid 893238 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 8, 7, 20, 11, 21, 8, 13, 13, 7, 8, 9, 10, 12, 22, 11, 23, 12, 24, 14, 15, 16, 17, 25, 18, 26, 19, 27, 19, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -1832, 10, -4 }, { 12373, 10, -4 }, { 5653, 10, -3 }, { -8689, 10, -4 }, { -15832, 10, -4 }, { 15618, 10, -4 }, { 20689, 10, -4 }, { 1546, 10, -4 }, { 24459, 10, -4 }, { 34405, 10, -4 }, { 43148, 10, -4 }, { 38174, 10, -4 }, { -19116, 10, -4 }, { -32753, 10, -4 }, { -43166, 10, -4 }, { -35583, 10, -4 }, { -56411, 10, -4 }, { -48827, 10, -4 }, { -59241, 10, -4 }, { 9611, 10, -4 }, { 64897, 10, -4 }, { 20875, 10, -4 }, { 38299, 10, -4 }, { 44396, 10, -4 }, { -4135, 10, -3 }, { -27692, 10, -4 }, { -64523, 10, -4 }, { -51035, 10, -4 }, { -69553, 10, -4 }, { 18745, 10, -4 }, { 5294, 10, -4 }, { 2382, 10, -4 }, { 62718, 10, -4 }, { 64411, 10, -4 }, { 7521, 10, -3 } }, y { { 17654, 10, -4 }, { -20572, 10, -4 }, { -3656, 10, -4 }, { -1669, 10, -4 }, { 18053, 10, -4 }, { 3148, 10, -4 }, { -9889, 10, -4 }, { 5711, 10, -4 }, { 13869, 10, -4 }, { -12171, 10, -4 }, { -1432, 10, -4 }, { 11588, 10, -4 }, { 6321, 10, -4 }, { 2261, 10, -4 }, { 10696, 10, -4 }, { -10118, 10, -4 }, { 6753, 10, -4 }, { -14063, 10, -4 }, { -5627, 10, -4 }, { -24632, 10, -4 }, { 7776, 10, -4 }, { 24124, 10, -4 }, { -22312, 10, -4 }, { 20375, 10, -4 }, { 20411, 10, -4 }, { -16916, 10, -4 }, { 13317, 10, -4 }, { -23703, 10, -4 }, { -8699, 10, -4 }, { -28228, 10, -4 }, { -16413, 10, -4 }, { -32829, 10, -4 }, { 12999, 10, -4 }, { 14444, 10, -4 }, { 4161, 10, -4 } }, z { { -6614, 10, -4 }, { -2152, 10, -4 }, { 3353, 10, -4 }, { 2401, 10, -4 }, { -6731, 10, -4 }, { 43, 10, -4 }, { -52, 10, -3 }, { -1084, 10, -4 }, { 1732, 10, -4 }, { 589, 10, -4 }, { 2271, 10, -4 }, { 2841, 10, -4 }, { -1258, 10, -4 }, { 701, 10, -4 }, { -3167, 10, -4 }, { 6471, 10, -4 }, { -1266, 10, -4 }, { 8372, 10, -4 }, { 4503, 10, -4 }, { -15537, 10, -4 }, { 5053, 10, -4 }, { 2298, 10, -4 }, { 155, 10, -4 }, { 4148, 10, -4 }, { -7693, 10, -4 }, { 9587, 10, -4 }, { -4278, 10, -4 }, { 12863, 10, -4 }, { 5983, 10, -4 }, { -2038, 10, -3 }, { -21333, 10, -4 }, { -152, 10, -2 }, { 14431, 10, -4 }, { -3624, 10, -4 }, { 5731, 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 "000DA13600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 697845, 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 { 30446, 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 18336536223293350752", "10835480 77 18336820897461715701", "10906281 52 18188513314044797697", "11315181 36 18410014351593699905", "11488393 25 17701835280068923790", "11963148 33 18260544554459823498", "12107183 9 17408536043748496569", "12236239 1 16559031584175224992", "12403259 415 18341320159177398424", "12516196 113 18272651255601875761", "12596602 18 16271921649480785355", "13288520 33 18113619002136054969", "13402501 40 18408605859543746451", "13533116 47 16128664007787211654", "13911882 115 18271817799570117215", "1420 363 18409451383958846474", "14251764 18 18412549808591141185", "14341114 176 18411141307650709154", "14386348 63 18333735706514787747", "15196674 1 18407761439071995051", "15375358 24 18407762525925626203", "15788980 27 15574713595282176381", "15927050 60 17621321668492819796", "17844677 252 18334300876819160165", "1813 80 17095248012306046837", "19141452 34 18409732885422999971", "19489759 90 16732980916812457525", "200 152 18202280286604635665", "20261772 1 18343580776210542382", "20645477 70 18343019948171328031", "21033650 10 16227463832750302981", "21197605 99 18196940083236119095", "21267235 1 18334864913002979936", "21365058 27 16917073286717256886", "21521721 280 18131350851911152616", "21623969 137 18343305872375467422", "21682296 61 17915470398093717582", "21709351 56 18334287695389955757", "22079108 93 17703781557493802936", "22224240 67 18059850692492720306", "23402539 116 17894908533630367357", "23557571 272 17749106647657824077", "23559900 14 18409722980938661585", "239999 70 18341338816536203982", "26918003 58 18410011039909904161", "3009799 131 11097856298555248974", "33824 294 18412545375372891494", "350125 39 18410855486463020128", "4073 2 18040159538819335427", "4214541 1 18334294249984997425", "42630746 31 18059859446084378326", "4325135 7 17894916243075669012", "4340502 62 17918276462972227414", "465052 167 18333733516097349626", "474229 33 18411699893996615374", "5104073 3 18268142063995515344", "5283173 99 17896028872198751061", "542803 24 14634589363275182949", "5486654 2 18413393154914633092", "59755656 215 18343026562684805510", "59755656 520 13470684837092945653", "67856867 119 17822861999091613877", "9709674 26 18267870488992287375", "9999458 23 18187364363876457812" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4046, 10, -1 }, { 14, 10, 0 }, { 192, 10, -2 }, { 85, 10, -2 }, { 75, 10, -2 }, { 67, 10, -2 }, { -13, 10, -2 }, { -65, 10, -2 }, { 34, 10, -1 }, { -28, 10, -2 }, { -54, 10, -2 }, { 16, 10, -2 }, { 27, 10, -2 }, { 102, 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 { 886604, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2212, 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, 11, 8, 10, 9, 7, 3, 4, 5, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.02", "10 -0.15", "11 0.08", "12 -0.15", "13 0.46", "14 0.05", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "4 -0.57", "5 -0.41", "6 0.05", "7 0.08", "8 0.43", "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 { 4, 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 { "6", "1 2 acceptor", "1 3 acceptor", "3 4 5 13 cation", "5 1 4 5 8 13 rings", "6 14 15 16 17 18 19 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 21, 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 } } }