PC-Compounds ::= { { id { id cid 16760211 }, 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, n, n, n, n, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19 }, aid2 { 12, 3, 9, 24, 12, 28, 5, 18, 33, 19, 20, 21, 9, 10, 13, 11, 12, 22, 23, 14, 15, 25, 26, 27, 16, 29, 17, 30, 18, 31, 18, 32, 20, 21 }, order { double, single, single, single, single, single, single, single, single, double, triple, triple, double, single, single, single, single, single, single, double, single, single, single, 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, 31, 32, 33 }, conformers { { x { { -68225, 10, -4 }, { -34035, 10, -4 }, { -4748, 10, -3 }, { 28192, 10, -4 }, { 36198, 10, -4 }, { 62386, 10, -4 }, { 59741, 10, -4 }, { -35155, 10, -4 }, { -28025, 10, -4 }, { -50103, 10, -4 }, { -1356, 10, -3 }, { -56051, 10, -4 }, { -29561, 10, -4 }, { -5314, 10, -4 }, { -794, 10, -3 }, { 8552, 10, -4 }, { 5927, 10, -4 }, { 14172, 10, -4 }, { 48989, 10, -4 }, { 56381, 10, -4 }, { 54911, 10, -4 }, { -54924, 10, -4 }, { -52994, 10, -4 }, { -28323, 10, -4 }, { -33939, 10, -4 }, { -18702, 10, -4 }, { -3201, 10, -3 }, { -50597, 10, -4 }, { -9544, 10, -4 }, { -14231, 10, -4 }, { 14663, 10, -4 }, { 10183, 10, -4 }, { 31866, 10, -4 } }, y { { 4381, 10, -4 }, { 894, 10, -4 }, { 2448, 10, -4 }, { -6394, 10, -4 }, { 4413, 10, -4 }, { 248, 10, -2 }, { -2097, 10, -3 }, { 71, 10, -4 }, { -248, 10, -4 }, { 1736, 10, -4 }, { -183, 10, -3 }, { 2973, 10, -4 }, { -11, 10, -2 }, { 9411, 10, -4 }, { -14587, 10, -4 }, { 7896, 10, -4 }, { -16103, 10, -4 }, { -4861, 10, -4 }, { 2619, 10, -4 }, { 14879, 10, -4 }, { -10429, 10, -4 }, { -6884, 10, -4 }, { 10771, 10, -4 }, { 605, 10, -4 }, { -976, 10, -3 }, { -23, 10, -2 }, { 7871, 10, -4 }, { 3184, 10, -4 }, { 19422, 10, -4 }, { -2345, 10, -3 }, { 16874, 10, -4 }, { -26098, 10, -4 }, { -15826, 10, -4 } }, z { { 5423, 10, -4 }, { 12943, 10, -4 }, { 14723, 10, -4 }, { 805, 10, -4 }, { 366, 10, -4 }, { -529, 10, -4 }, { 131, 10, -3 }, { -10752, 10, -4 }, { 676, 10, -4 }, { -9998, 10, -4 }, { 716, 10, -4 }, { 4005, 10, -4 }, { -24658, 10, -4 }, { 251, 10, -4 }, { 121, 10, -3 }, { 281, 10, -4 }, { 1241, 10, -4 }, { 775, 10, -4 }, { 41, 10, -3 }, { -102, 10, -4 }, { 903, 10, -4 }, { -14762, 10, -4 }, { -155, 10, -2 }, { 21315, 10, -4 }, { -29732, 10, -4 }, { -24957, 10, -4 }, { -30441, 10, -4 }, { 24342, 10, -4 }, { -138, 10, -4 }, { 1575, 10, -4 }, { -89, 10, -4 }, { 1628, 10, -4 }, { 1171, 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 "00FFBD9300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 642457, 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 { 47246, 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 17168142390633106348", "10912923 1 17846778520748294250", "11315181 36 12967128337119021731", "11796584 16 14476953506545660702", "12236239 1 18060699494300157271", "12403259 415 17894906309148538268", "12616971 3 18202557367951037582", "13167372 99 18271248222777459952", "13403585 85 16081082697312510613", "13533116 47 18341892966465431114", "13675066 3 17603586352862951390", "13760787 5 18413384333073003534", "1420 363 17748829596296746794", "14528608 73 17489584615029127264", "15183329 4 16200437965598748128", "17844677 252 18334860472524104988", "19489759 90 15719109145590157645", "20281389 69 18334294257894372105", "20645477 56 17967808401431735420", "21033648 29 17968078842089421236", "21267235 1 18337113359365436090", "220451 1 17917991698287782558", "22224240 67 18113338626776584467", "2297311 6 16370730301234666207", "23081809 10 17917706915991094470", "23402539 116 17775562031098002607", "23536379 177 16487256547466988650", "23557571 272 16733267833227948151", "23559900 14 14333115395358065563", "29717793 49 17704077283551842366", "3004659 81 16271656585816706526", "34797466 226 16588317076882367918", "3545911 37 17749108872719927714", "4340502 62 16588020212842384370", "5104073 3 18336542828699786154", "542803 24 17846779615463846756", "59755656 215 17313106302363515202", "59755656 520 18412823586638882295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39641, 10, -2 }, { 1662, 10, -2 }, { 155, 10, -2 }, { 118, 10, -2 }, { 829, 10, -2 }, { 4, 10, -2 }, { -56, 10, -2 }, { 378, 10, -2 }, { 137, 10, -2 }, { 352, 10, -2 }, { 4, 10, -2 }, { -217, 10, -2 }, { 3, 10, -2 }, { -27, 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 { 841003, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2169, 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, 31, 26, 16, 2, 17, 25, 13, 4, 34, 23, 29, 33, 21, 28, 3, 10, 22, 20, 18, 9, 19, 32, 15, 12, 27, 7, 8, 30, 24, 11, 14, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.2", "11 0.03", "12 0.57", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 0.66", "2 -0.52", "20 0.45", "21 0.45", "24 0.4", "28 0.37", "29 0.15", "3 -0.41", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "4 -0.46", "5 -0.49", "6 -0.56", "7 -0.56", "8 -0.28", "9 0.07" } }, { 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 { 36, 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 11 14 15 16 17 18 rings", "6 2 3 8 9 10 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 2 } } }