PC-Compounds ::= { { id { id cid 11459678 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 13, 30, 19, 5, 7, 21, 20, 6, 11, 8, 12, 9, 10, 9, 20, 22, 15, 16, 14, 23, 13, 24, 14, 25, 17, 26, 18, 27, 19, 28, 19, 29 }, order { single, single, double, single, single, single, triple, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 56152, 10, -4 }, { -6162, 10, -3 }, { 606, 10, -4 }, { 22244, 10, -4 }, { 14641, 10, -4 }, { 20885, 10, -4 }, { -7613, 10, -4 }, { 12285, 10, -4 }, { -1113, 10, -4 }, { -21025, 10, -4 }, { 22444, 10, -4 }, { 34897, 10, -4 }, { 42559, 10, -4 }, { 36353, 10, -4 }, { -27594, 10, -4 }, { -29082, 10, -4 }, { -40953, 10, -4 }, { -42462, 10, -4 }, { -49378, 10, -4 }, { 17776, 10, -4 }, { -3333, 10, -4 }, { -6711, 10, -4 }, { 17727, 10, -4 }, { 40047, 10, -4 }, { 42238, 10, -4 }, { -2205, 10, -3 }, { -25133, 10, -4 }, { -4596, 10, -3 }, { -48583, 10, -4 }, { 59849, 10, -4 } }, y { { 803, 10, -3 }, { 3498, 10, -4 }, { 11389, 10, -4 }, { -38128, 10, -4 }, { 1053, 10, -3 }, { -2158, 10, -4 }, { 296, 10, -4 }, { -14267, 10, -4 }, { -12794, 10, -4 }, { 1091, 10, -4 }, { 22166, 10, -4 }, { -2837, 10, -4 }, { 884, 10, -3 }, { 21306, 10, -4 }, { 14068, 10, -4 }, { -11018, 10, -4 }, { 15036, 10, -4 }, { -104, 10, -2 }, { 2773, 10, -4 }, { -27422, 10, -4 }, { 20682, 10, -4 }, { -22039, 10, -4 }, { 31963, 10, -4 }, { -12414, 10, -4 }, { 30441, 10, -4 }, { 23366, 10, -4 }, { -21061, 10, -4 }, { 24649, 10, -4 }, { -19347, 10, -4 }, { 17027, 10, -4 } }, z { { -8, 10, -4 }, { -1, 10, -3 }, { 0, 10, 0 }, { -1, 10, -4 }, { 4, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 7, 10, -4 }, { -8, 10, -4 }, { -3, 10, -4 }, { 5, 10, -4 }, { 2, 10, -4 }, { 8, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 3, 10, -4 }, { 1, 10, -3 }, { -14, 10, -4 }, { 8, 10, -4 }, { 5, 10, -4 }, { 19, 10, -4 }, { -4, 10, -4 }, { 9, 10, -4 }, { -4, 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 "00AEDC5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68144, 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 { 40621, 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 { "10411042 1 17834395623118041878", "10616163 171 18339643451115814103", "10693767 8 18059297548509325654", "10967382 1 18410856547008108260", "11471102 20 18411136926694383420", "11578080 2 16952236617476293550", "12107183 9 17693946185512897985", "12236239 1 17775004579188094705", "12592029 89 18410575089316976610", "12644460 14 18335986376235187890", "12730499 353 18409457994050977107", "12788726 201 17274830087077561561", "13009979 54 17486215504721115002", "13140716 1 18266732657513146824", "13533116 47 18270959056067859083", "13836976 161 18334297591179176388", "138480 1 18050285860517867618", "13955234 65 18411418380022574611", "14466204 15 18411411804987034424", "14790565 3 18337678628126904908", "15196674 1 18410575106143203140", "15442244 35 18124316000043102617", "15536298 74 18341896246976419903", "15927050 60 18339078307041168734", "17492 89 18339361856117525939", "18335252 98 18335422396776966395", "18681886 176 18339357586824796096", "19591789 44 18195808689685536730", "19784866 9 18413106156356843848", "200 152 18131349730835030025", "20645477 70 18336543820072287643", "21054139 6 18199175360109734919", "21267235 1 18411427223765970125", "21421861 104 17970625186554411354", "21524375 3 18272374234384632814", "21709351 56 18337665412206028277", "221490 88 18336836298950649467", "23366157 5 18114466647869899618", "23402539 116 18200870785343155317", "23559900 14 18268423525802733603", "239999 70 18201445757279258022", "3071541 37 18408046195504018158", "335352 9 18410856590706945852", "33824 294 18409730642817107746", "3421961 26 18266739069710052122", "34934 24 18413103966134857063", "350125 39 18337109068239745084", "3545911 37 18409167718955198093", "4072396 5 18336816538174892242", "4214541 1 18410856573021044321", "42630746 31 18341895177740553350", "474 4 18336549399176704952", "4990 188 17988371437534452996", "5104073 3 18262806147235637449", "543358 83 18269278975876633897", "58051976 378 18413671309697020711", "59755656 215 18408887321440129708", "6138700 20 18338803321738287358", "633830 44 18271524303259130468", "7364860 26 18339643334982677646", "8272917 22 18411703162139725598", "9709674 26 18408046195636231251", "9999458 23 18409168835641297332" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 1081, 10, -2 }, { 281, 10, -2 }, { 6, 10, -1 }, { 745, 10, -2 }, { 228, 10, -2 }, { 0, 10, 0 }, { -369, 10, -2 }, { 0, 10, 0 }, { -269, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 865184, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2052, 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 { "29", "1 -0.53", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.57", "20 0.49", "21 0.4", "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 -0.6", "30 0.45", "4 -0.56", "5 0.1", "6 0.03", "7 0.1", "8 0.04", "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 { 2, 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 10 15 16 17 18 19 rings", "6 3 5 6 7 8 9 rings", "6 5 6 11 12 13 14 rings" } } }, count { heavy-atom 20, 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 11 } } }