PC-Compounds ::= { { id { id cid 9606680 }, 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 }, element { s, o, o, n, n, 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, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 20, 20, 20 }, aid2 { 13, 20, 19, 34, 19, 5, 6, 29, 18, 8, 10, 11, 12, 18, 9, 21, 14, 19, 15, 22, 16, 23, 17, 24, 16, 17, 15, 25, 28, 26, 27, 30, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 18, rtop 7, rbottom 30, parity same, type planar } }, 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 }, conformers { { x { { 70536, 10, -4 }, { -68997, 10, -4 }, { -60469, 10, -4 }, { -9754, 10, -4 }, { 2738, 10, -4 }, { -21192, 10, -4 }, { 26416, 10, -4 }, { -34005, 10, -4 }, { -457, 10, -2 }, { -20852, 10, -4 }, { 36296, 10, -4 }, { 29997, 10, -4 }, { 53338, 10, -4 }, { -44972, 10, -4 }, { -32547, 10, -4 }, { 49757, 10, -4 }, { 43457, 10, -4 }, { 12383, 10, -4 }, { -58657, 10, -4 }, { 72224, 10, -4 }, { -34579, 10, -4 }, { -11341, 10, -4 }, { 33662, 10, -4 }, { 22519, 10, -4 }, { -53819, 10, -4 }, { 57317, 10, -4 }, { 46011, 10, -4 }, { -31977, 10, -4 }, { -10761, 10, -4 }, { 10161, 10, -4 }, { 68992, 10, -4 }, { 66312, 10, -4 }, { 82722, 10, -4 }, { -77686, 10, -4 } }, y { { -4216, 10, -4 }, { -3558, 10, -4 }, { 17431, 10, -4 }, { 7741, 10, -4 }, { 251, 10, -3 }, { 319, 10, -4 }, { 7526, 10, -4 }, { 6335, 10, -4 }, { -1255, 10, -4 }, { -13793, 10, -4 }, { 17349, 10, -4 }, { -5879, 10, -4 }, { 361, 10, -4 }, { -15114, 10, -4 }, { -21383, 10, -4 }, { 13767, 10, -4 }, { -9462, 10, -4 }, { 11262, 10, -4 }, { 5276, 10, -4 }, { -15217, 10, -4 }, { 17158, 10, -4 }, { -19025, 10, -4 }, { 27837, 10, -4 }, { -13743, 10, -4 }, { -21406, 10, -4 }, { 21562, 10, -4 }, { -19962, 10, -4 }, { -32174, 10, -4 }, { 17786, 10, -4 }, { 22036, 10, -4 }, { -10112, 10, -4 }, { -24307, 10, -4 }, { -18051, 10, -4 }, { 944, 10, -4 } }, z { { 3197, 10, -4 }, { -794, 10, -4 }, { -2644, 10, -4 }, { -288, 10, -4 }, { 586, 10, -4 }, { 123, 10, -4 }, { 767, 10, -4 }, { -826, 10, -4 }, { -389, 10, -4 }, { 1536, 10, -4 }, { 83, 10, -4 }, { 2193, 10, -4 }, { 2249, 10, -4 }, { 1012, 10, -4 }, { 1972, 10, -4 }, { 823, 10, -4 }, { 2935, 10, -4 }, { -9, 10, -4 }, { -1385, 10, -4 }, { -11142, 10, -4 }, { -1916, 10, -4 }, { 2319, 10, -4 }, { -1028, 10, -4 }, { 2768, 10, -4 }, { 14, 10, -2 }, { 27, 10, -3 }, { 4118, 10, -4 }, { 3062, 10, -4 }, { -1328, 10, -4 }, { -1141, 10, -4 }, { -20254, 10, -4 }, { -977, 10, -3 }, { -12259, 10, -4 }, { -148, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0092961800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 640241, 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 { 40652, 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 { "10299344 5 17967816042036240378", "10835480 77 18340480179264254168", "11315181 36 17989209269367863425", "11524674 6 17561362898358535591", "11719270 70 18131350791924528894", "11796584 16 18413389856385531226", "11858739 19 18273498966339932822", "12107183 9 17833830469481570145", "12236239 1 18260266377695111832", "12516196 113 17988639709549678104", "12916748 109 8718833098078708096", "13167823 11 18337106868973337722", "13533116 47 17846779568372551122", "13885169 127 18342176631284794368", "13914758 101 15984832493257465835", "13964095 4 18333732394556886949", "14251752 14 18335417958798850456", "14251764 18 18409728477921215605", "14341114 176 18410295838991114456", "14617045 38 18186522081650151586", "14933364 13 18335139803837355092", "15183329 4 18335135380273923187", "15196674 1 18337109072133421986", "15537594 2 17313097553630865986", "17093844 174 18408599284207110449", "17844677 252 18409172142344660793", "19141452 34 18334293205980598247", "19489759 90 16845857884505631915", "20281389 69 18334010610207768961", "21150785 3 14273460292460027026", "21267235 1 18408891736740356264", "21315763 28 18411135857511309749", "220451 1 16877657967988045610", "22224240 67 15123501511450273678", "23016692 55 18335426755762219950", "23035841 295 18260828194088293066", "23402539 116 18343295990325613085", "23536379 177 18408039619729694561", "23559900 14 18341888657716798529", "239999 70 18413110572416888126", "26918003 58 18272651263890915552", "28498 318 18342457010833568804", "29717793 49 18272373075202502868", "300161 21 18411412946941412897", "3004659 81 18334294271364524760", "335352 9 18409166618968700071", "3545911 37 18408039610854793192", "4073 2 17895760715688427794", "4214541 1 18409165528179076713", "465052 167 18273219699419608694", "5104073 3 18336826501924116977", "542803 24 16443061716374937948", "559249 180 18410008853808713891", "59682541 35 9583511045453389669", "59755656 215 18336266756438511726", "59755656 520 16588022424592448811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39374, 10, -2 }, { 2047, 10, -2 }, { 179, 10, -2 }, { 69, 10, -2 }, { 35, 10, -1 }, { 23, 10, -2 }, { 6, 10, -2 }, { 273, 10, -2 }, { 19, 10, -1 }, { -17, 10, -2 }, { 8, 10, -2 }, { 58, 10, -2 }, { 12, 10, -2 }, { 81, 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 { 821362, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 17, 16, 21, 12, 25, 19, 7, 11, 22, 20, 9, 13, 23, 6, 24, 3, 8, 26, 4, 18, 5, 14, 10, 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 { "31", "1 -0.33", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.3", "19 0.63", "2 -0.65", "20 0.23", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.57", "30 0.06", "34 0.5", "4 -0.46", "5 -0.49", "6 0.1", "7 0.09", "8 -0.15", "9 0.09" } }, { 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 { 5, 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 20 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "3 2 3 19 anion", "6 6 8 9 10 14 15 rings", "6 7 11 12 13 16 17 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }