PC-Compound ::= { id { id cid 772861 }, 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 }, element { cl, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 11, 16, 8, 9, 10, 15, 16, 33, 19, 21, 7, 8, 22, 23, 9, 24, 25, 26, 27, 28, 29, 11, 12, 13, 14, 30, 15, 31, 15, 32, 17, 18, 19, 20, 34, 35, 21, 36, 37 }, order { single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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, 34, 35, 36, 37 }, conformers { { x { { -30183, 10, -4 }, { 22401, 10, -4 }, { -40904, 10, -4 }, { 15081, 10, -4 }, { 54743, 10, -4 }, { -62907, 10, -4 }, { -63162, 10, -4 }, { -48363, 10, -4 }, { -49763, 10, -4 }, { -27201, 10, -4 }, { -20686, 10, -4 }, { -18652, 10, -4 }, { -6788, 10, -4 }, { -4754, 10, -4 }, { 1178, 10, -4 }, { 24603, 10, -4 }, { 38784, 10, -4 }, { 48538, 10, -4 }, { 42053, 10, -4 }, { 61714, 10, -4 }, { 64267, 10, -4 }, { -65371, 10, -4 }, { -69925, 10, -4 }, { -63598, 10, -4 }, { -71675, 10, -4 }, { -45354, 10, -4 }, { -469, 10, -2 }, { -46237, 10, -4 }, { -5106, 10, -3 }, { -23045, 10, -4 }, { -2143, 10, -4 }, { 714, 10, -4 }, { 18393, 10, -4 }, { 46272, 10, -4 }, { 34912, 10, -4 }, { 69731, 10, -4 }, { 74376, 10, -4 } }, y { { 26552, 10, -4 }, { -19281, 10, -4 }, { -2004, 10, -4 }, { 3034, 10, -4 }, { 14198, 10, -4 }, { -4805, 10, -4 }, { -3931, 10, -4 }, { -8342, 10, -4 }, { 2593, 10, -4 }, { -53, 10, -3 }, { 12138, 10, -4 }, { -11905, 10, -4 }, { 13307, 10, -4 }, { -10735, 10, -4 }, { 1871, 10, -4 }, { -7234, 10, -4 }, { -2779, 10, -4 }, { -11052, 10, -4 }, { 9542, 10, -4 }, { -6614, 10, -4 }, { 5977, 10, -4 }, { 496, 10, -3 }, { -1219, 10, -3 }, { -14008, 10, -4 }, { 1782, 10, -4 }, { -456, 10, -3 }, { -19198, 10, -4 }, { -513, 10, -4 }, { 13435, 10, -4 }, { -21858, 10, -4 }, { 23133, 10, -4 }, { -20046, 10, -4 }, { 12598, 10, -4 }, { -2086, 10, -3 }, { 16389, 10, -4 }, { -12806, 10, -4 }, { 9906, 10, -4 } }, z { { -1416, 10, -4 }, { 687, 10, -4 }, { 107, 10, -4 }, { -428, 10, -4 }, { 5303, 10, -4 }, { 7925, 10, -4 }, { -7235, 10, -4 }, { 10952, 10, -4 }, { -10562, 10, -4 }, { -36, 10, -4 }, { -721, 10, -4 }, { 51, 10, -3 }, { -85, 10, -3 }, { 381, 10, -4 }, { -3, 10, -2 }, { 54, 10, -4 }, { 44, 10, -4 }, { -4957, 10, -4 }, { 5017, 10, -4 }, { -4833, 10, -4 }, { 357, 10, -4 }, { 12266, 10, -4 }, { 11898, 10, -4 }, { -11544, 10, -4 }, { -11038, 10, -4 }, { 20778, 10, -4 }, { 1069, 10, -3 }, { -20453, 10, -4 }, { -10489, 10, -4 }, { 1003, 10, -4 }, { -1377, 10, -4 }, { 824, 10, -4 }, { -1335, 10, -4 }, { -9021, 10, -4 }, { 9441, 10, -4 }, { -8691, 10, -4 }, { 676, 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 "000BCAFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818074, 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 { 35522, 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 18262230127828895168", "10299344 5 17132116848624190695", "10670039 82 18188223005153939812", "10968037 39 18408604777480850735", "11315181 36 17676213476100775789", "11405975 8 8358242761621795974", "11524674 6 15267340743144649191", "12166972 35 18410015433878277740", "12390115 104 18128830654922055121", "12403259 415 18131342003846272368", "12516196 113 18272087218873885985", "12596602 18 17168141260777009752", "12616971 3 13686285886012993552", "12730499 353 18342461435367710942", "12916748 109 18408324380593561952", "13073987 5 18336543811993679432", "13288520 33 18411700985450915677", "13533116 47 17632300043235589870", "14123256 10 18409448085255171054", "1420 363 18408608062735186714", "14251764 46 18343582949574542930", "14341114 176 18411985771525729516", "14840074 17 18202560696334297647", "15196674 1 18338234847712728426", "15716309 27 17846500322647053199", "17844677 252 18271531918341946120", "19489759 90 16805321085396629317", "200 152 17988922258188811833", "20645477 70 17632020746044552262", "21065198 48 18115021892704356546", "21236236 1 18341333297656345673", "21267235 1 18410863148573302350", "220451 1 16702302351573880991", "221357 26 18202282494455358608", "2297311 6 18412270514455724325", "23035841 295 17275385408462299703", "23198884 109 16559035999570657235", "23402539 116 18413102875471386631", "23522609 53 17416708983755033721", "23536379 177 16056885723176175370", "23557571 272 18341619178900048644", "23559900 14 18336260253599627737", "283562 15 18337390436263805497", "3009799 131 18040427790208893885", "34797466 226 17846787325748100372", "350125 39 18411139142898099273", "3545911 37 18410012139606089630", "4073 2 18188213212417715794", "4214541 1 18411982421345938472", "4325135 7 18273494580650959036", "4340502 62 17022901250715246514", "4463277 17 18413108351343705121", "5104073 3 18265050245713940560", "542803 24 16845855689133914458", "59755656 215 18334858299107265710", "59755656 520 16805600399594016275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41323, 10, -2 }, { 1732, 10, -2 }, { 172, 10, -2 }, { 82, 10, -2 }, { 608, 10, -2 }, { 8, 10, -1 }, { 0, 10, 0 }, { -108, 10, -2 }, { -23, 10, -2 }, { -27, 10, -2 }, { 3, 10, -2 }, { -68, 10, -2 }, { -5, 10, -2 }, { 88, 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 { 881018, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2309, 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 { 1, 8, 4, 5, 6, 3, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.18", "10 0.1", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.12", "16 0.54", "17 0.09", "18 -0.15", "19 0.16", "2 -0.57", "20 -0.15", "21 0.16", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.55", "5 -0.62", "8 0.37", "9 0.37" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "5 3 6 7 8 9 rings", "6 10 11 12 13 14 15 rings", "6 5 17 18 19 20 21 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 } }