PC-Compounds ::= { { id { id cid 45505007 }, 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 }, element { f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 12, 15, 7, 12, 26, 8, 15, 29, 18, 25, 8, 9, 10, 13, 27, 14, 28, 12, 16, 17, 14, 30, 31, 18, 19, 32, 20, 33, 22, 21, 21, 34, 35, 23, 36, 24, 37, 25, 38, 39 }, order { single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -2546, 10, -3 }, { -3311, 10, -3 }, { 39409, 10, -4 }, { -1196, 10, -3 }, { 16286, 10, -4 }, { 21847, 10, -4 }, { -3146, 10, -4 }, { 10685, 10, -4 }, { -8499, 10, -4 }, { 19162, 10, -4 }, { -32321, 10, -4 }, { -25979, 10, -4 }, { -21, 10, -4 }, { 13809, 10, -4 }, { 29849, 10, -4 }, { -25716, 10, -4 }, { -45008, 10, -4 }, { 32684, 10, -4 }, { -31796, 10, -4 }, { -51088, 10, -4 }, { -44483, 10, -4 }, { 45766, 10, -4 }, { 47857, 10, -4 }, { 36959, 10, -4 }, { 24272, 10, -4 }, { -7375, 10, -4 }, { -19048, 10, -4 }, { 29949, 10, -4 }, { 9832, 10, -4 }, { -4174, 10, -4 }, { 20396, 10, -4 }, { -16007, 10, -4 }, { -50313, 10, -4 }, { -6096, 10, -3 }, { -49213, 10, -4 }, { 54286, 10, -4 }, { 57961, 10, -4 }, { 38352, 10, -4 }, { 15438, 10, -4 } }, y { { 3648, 10, -3 }, { -2122, 10, -3 }, { -11764, 10, -4 }, { -11058, 10, -4 }, { -7553, 10, -4 }, { 18568, 10, -4 }, { -22145, 10, -4 }, { -2035, 10, -3 }, { -35016, 10, -4 }, { -31425, 10, -4 }, { 2019, 10, -4 }, { -11056, 10, -4 }, { -4609, 10, -3 }, { -44296, 10, -4 }, { -4096, 10, -4 }, { 13202, 10, -4 }, { 3379, 10, -4 }, { 10491, 10, -4 }, { 25744, 10, -4 }, { 15922, 10, -4 }, { 27104, 10, -4 }, { 1506, 10, -3 }, { 28801, 10, -4 }, { 37434, 10, -4 }, { 31864, 10, -4 }, { -2077, 10, -4 }, { -37301, 10, -4 }, { -30965, 10, -4 }, { 261, 10, -4 }, { -56118, 10, -4 }, { -52931, 10, -4 }, { 12609, 10, -4 }, { -5189, 10, -4 }, { 16986, 10, -4 }, { 3687, 10, -3 }, { 8352, 10, -4 }, { 32781, 10, -4 }, { 4818, 10, -3 }, { 38161, 10, -4 } }, z { { -8936, 10, -4 }, { -199, 10, -4 }, { -46, 10, -4 }, { -157, 10, -4 }, { 388, 10, -4 }, { 991, 10, -4 }, { -42, 10, -3 }, { -134, 10, -4 }, { -954, 10, -4 }, { -383, 10, -4 }, { 503, 10, -4 }, { -61, 10, -4 }, { -1199, 10, -4 }, { -917, 10, -4 }, { 403, 10, -4 }, { -4585, 10, -4 }, { 6141, 10, -4 }, { 742, 10, -4 }, { -4037, 10, -4 }, { 6691, 10, -4 }, { 1599, 10, -4 }, { 786, 10, -4 }, { 1109, 10, -4 }, { 1374, 10, -4 }, { 1301, 10, -4 }, { 641, 10, -4 }, { -1267, 10, -4 }, { -129, 10, -4 }, { 65, 10, -3 }, { -1624, 10, -4 }, { -1099, 10, -4 }, { -9413, 10, -4 }, { 10214, 10, -4 }, { 11092, 10, -4 }, { 2025, 10, -4 }, { 584, 10, -4 }, { 1156, 10, -4 }, { 1628, 10, -4 }, { 1496, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B659EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818082, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18191577769238183259", "10411042 1 17546448877626116339", "10670039 82 18118131487972127596", "10871710 139 18196931287274335943", "10937287 8 18411418453031269067", "11135609 187 18265879411285165677", "11211813 163 17974309887187646828", "11513181 2 18201161052429281414", "12107183 9 18336531812382523656", "12173636 292 18194963169644603502", "12403260 363 18339343262687149782", "12769317 202 18341605962953148577", "12788726 201 17908969242930242247", "12925494 130 18050288064474680193", "12978246 48 18409443708863442528", "13590594 115 17330567440281432066", "138480 1 17906734700273169802", "14251764 75 18342471343424987089", "14466204 15 18265606598893227770", "14790565 3 18411423946347558544", "15081414 286 17981328880722271598", "151778 21 18410856533907318577", "15320467 1 17978510059120862385", "15400415 2 18411136969650617385", "18785283 64 18265333906655333763", "19930381 70 18337953368647240113", "20101258 96 17111295667775829930", "20621476 13 17976531720027329333", "21133410 127 18041000583679914676", "21860390 5 17911796864814075311", "23227448 37 18412825776955496261", "23559900 14 18050002195502896891", "23845131 108 18334858333709824763", "245318 6 17896897631727890661", "325973 47 17545597851346977421", "474 4 18340768135462269283", "5048184 11 18339926020929208256", "5081480 168 17127365734252692462", "6287921 2 18334304145104117461", "6371009 1 18267279071573628266", "653340 110 17692523834068431368", "6700243 42 16828729950219195812", "7808743 9 18194681699310876728", "9777508 108 18124871524167407016", "9981440 41 18337106864725986787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48053, 10, -2 }, { 1004, 10, -2 }, { 678, 10, -2 }, { 67, 10, -2 }, { 169, 10, -2 }, { 403, 10, -2 }, { 0, 10, 0 }, { -119, 10, -1 }, { 111, 10, -2 }, { -244, 10, -2 }, { -46, 10, -2 }, { 26, 10, -2 }, { -16, 10, -2 }, { 32, 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 { 1050961, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2584, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 68, 72, 7, 61, 54, 56, 53, 4, 64, 6, 60, 66, 74, 8, 73, 2, 71, 57, 16, 40, 39, 5, 69, 36, 46, 70, 44, 3, 55, 9, 35, 59, 33, 67, 48, 41, 51, 27, 23, 47, 43, 63, 28, 45, 52, 34, 62, 24, 17, 29, 50, 32, 26, 22, 38, 14, 58, 31, 21, 20, 42, 10, 30, 11, 15, 12, 18, 49, 25, 37, 19, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.15", "11 0.09", "12 0.54", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 0.4", "19 0.19", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.37", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "5 -0.55", "6 -0.62", "7 0.12", "8 0.12", "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 { 6, 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 4 donor", "1 5 donor", "1 6 acceptor", "6 11 16 17 19 20 21 rings", "6 6 18 22 23 24 25 rings", "6 7 8 9 10 13 14 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 } } }