PC-Compounds ::= { { id { id cid 11346068 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20 }, aid2 { 12, 33, 19, 5, 6, 21, 5, 7, 10, 11, 8, 9, 8, 16, 22, 14, 15, 12, 23, 13, 24, 13, 25, 17, 26, 18, 27, 20, 28, 19, 29, 19, 30, 31, 32 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -56834, 10, -4 }, { 6097, 10, -3 }, { -1411, 10, -4 }, { -2135, 10, -3 }, { -15406, 10, -4 }, { 7059, 10, -4 }, { -12489, 10, -4 }, { 876, 10, -4 }, { 20448, 10, -4 }, { -35358, 10, -4 }, { -23439, 10, -4 }, { -43258, 10, -4 }, { -37318, 10, -4 }, { 28802, 10, -4 }, { 26695, 10, -4 }, { -17278, 10, -4 }, { 42162, 10, -4 }, { 40026, 10, -4 }, { 48751, 10, -4 }, { -11647, 10, -4 }, { 2291, 10, -4 }, { 6975, 10, -4 }, { -40339, 10, -4 }, { -18905, 10, -4 }, { -43378, 10, -4 }, { 25162, 10, -4 }, { 20925, 10, -4 }, { -25838, 10, -4 }, { 48503, 10, -4 }, { 44794, 10, -4 }, { -15652, 10, -4 }, { -3222, 10, -4 }, { -60715, 10, -4 } }, y { { -6844, 10, -4 }, { -5002, 10, -4 }, { -11351, 10, -4 }, { 2693, 10, -4 }, { -10129, 10, -4 }, { -494, 10, -4 }, { 14728, 10, -4 }, { 12714, 10, -4 }, { -1614, 10, -4 }, { 3576, 10, -4 }, { -21607, 10, -4 }, { -7935, 10, -4 }, { -20499, 10, -4 }, { 10278, 10, -4 }, { -14728, 10, -4 }, { 28383, 10, -4 }, { 9336, 10, -4 }, { -16019, 10, -4 }, { -3981, 10, -4 }, { 38497, 10, -4 }, { -20727, 10, -4 }, { 2156, 10, -3 }, { 13233, 10, -4 }, { -31477, 10, -4 }, { -29505, 10, -4 }, { 20423, 10, -4 }, { -23875, 10, -4 }, { 30293, 10, -4 }, { 18119, 10, -4 }, { -25736, 10, -4 }, { 48524, 10, -4 }, { 37361, 10, -4 }, { -15751, 10, -4 } }, z { { -64, 10, -4 }, { -273, 10, -4 }, { -168, 10, -4 }, { 613, 10, -4 }, { -69, 10, -4 }, { 336, 10, -4 }, { 127, 10, -3 }, { 1091, 10, -4 }, { 188, 10, -4 }, { 573, 10, -4 }, { -683, 10, -4 }, { -47, 10, -4 }, { -662, 10, -4 }, { 782, 10, -4 }, { -562, 10, -4 }, { 2202, 10, -4 }, { 639, 10, -4 }, { -724, 10, -4 }, { -134, 10, -4 }, { -4308, 10, -4 }, { -65, 10, -3 }, { 204, 10, -3 }, { 999, 10, -4 }, { -1198, 10, -4 }, { -1148, 10, -4 }, { 1274, 10, -4 }, { -1023, 10, -4 }, { 8603, 10, -4 }, { 1043, 10, -4 }, { -1284, 10, -4 }, { -3174, 10, -4 }, { -11045, 10, -4 }, { -536, 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 "00AD209400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 769399, 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 { 40619, 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 { "10319926 262 18196633131119434354", "10411042 1 18266459991762741011", "10616163 171 18412546483532489190", "11045515 52 18114178661823183901", "12107183 9 17542216866587859186", "12236239 1 17894349977629183774", "12403259 226 18341607123116941184", "12553582 1 18337940277354683483", "12788726 201 18261949661298749481", "13004483 165 18409719660532802435", "13140716 1 18339932626889187353", "13288520 33 18412827992589096991", "138480 1 15312097033531156285", "13862211 1 18412260670844466399", "14178342 30 18119511164658645762", "14508225 48 18410563011864094389", "14790565 3 17980204085013018537", "15196674 1 18411701027530163579", "15352361 1 18411418444441327971", "16087824 20 18337672993863152469", "17492 89 18266740177954247066", "19141452 34 18131070480583183895", "200 152 18131349717475445962", "20510252 161 18270399386725783545", "21029758 11 18411696625832399713", "21029758 27 18336270141020193513", "21236236 1 18271244924558996561", "21267235 1 18410301332206793819", "21304253 13 18343587348117478753", "221490 88 17974856378192587219", "2297311 6 18341341036822955094", "23175994 123 18334858368126890109", "23352939 185 18201725084413806569", "23402539 116 18343577456485490407", "23557571 272 18272376338929436748", "23558518 356 18117849801918915856", "23559900 14 18340198695844918704", "23845131 108 17476092228741243833", "266924 87 18194110820947748591", "26918003 58 18040998470375739954", "283562 15 18338234856545347441", "2871803 45 18408321086200996370", "3004659 81 18186516635499380990", "3091708 16 9063749895401439665", "3178227 256 18335998558012925995", "335352 9 18411136957587206471", "34934 24 18339636862356121307", "350125 39 18412545427439961288", "3545911 37 18410575093654193526", "4214541 1 18339643335182864880", "5104073 3 18199180703607837370", "5283173 99 18187634761726837245", "59755656 215 18409449154823970998", "68521 5 18410293596938889325", "7164475 11 18408324363345374580", "7364860 26 17834957847353254881", "81228 2 18338816523845185145", "9709674 26 18270123405286778366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 1055, 10, -2 }, { 299, 10, -2 }, { 62, 10, -2 }, { 669, 10, -2 }, { 282, 10, -2 }, { 0, 10, 0 }, { -478, 10, -2 }, { -6, 10, -2 }, { -224, 10, -2 }, { -26, 10, -2 }, { -2, 10, -2 }, { 6, 10, -2 }, { 5, 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 { 871721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2113, 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 { "32", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.57", "20 -0.3", "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 0.15", "31 0.15", "32 0.15", "33 0.45", "4 0.03", "5 0.1", "6 0.1", "7 -0.03", "8 -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 { 12, 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 20 hydrophobe", "1 3 cation", "1 3 donor", "6 3 4 5 6 7 8 rings", "6 4 5 10 11 12 13 rings", "6 9 14 15 17 18 19 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 } } }