PC-Compounds ::= { { id { id cid 72287 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { s, o, n, n, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 11, 12, 19, 23, 6, 9, 10, 7, 15, 16, 6, 7, 8, 24, 25, 26, 27, 28, 29, 30, 31, 11, 13, 12, 14, 17, 18, 19, 32, 20, 33, 34, 35, 36, 37, 38, 39, 21, 40, 22, 41, 21, 22, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 24, parity clockwise, type tetrahedral } }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -8838, 10, -4 }, { 42227, 10, -4 }, { -5839, 10, -4 }, { 628, 10, -4 }, { 1365, 10, -4 }, { -4611, 10, -4 }, { -6119, 10, -4 }, { 2196, 10, -4 }, { 6152, 10, -4 }, { -18885, 10, -4 }, { 6053, 10, -4 }, { -21465, 10, -4 }, { 18616, 10, -4 }, { -29761, 10, -4 }, { -6604, 10, -4 }, { 1444, 10, -3 }, { 17964, 10, -4 }, { -34409, 10, -4 }, { 30418, 10, -4 }, { -42595, 10, -4 }, { 30097, 10, -4 }, { -44929, 10, -4 }, { 539, 10, -2 }, { 11677, 10, -4 }, { 1103, 10, -4 }, { -14112, 10, -4 }, { -16291, 10, -4 }, { -7147, 10, -4 }, { 7699, 10, -4 }, { 7395, 10, -4 }, { -7794, 10, -4 }, { 19496, 10, -4 }, { -28722, 10, -4 }, { -6941, 10, -4 }, { -1917, 10, -4 }, { -16891, 10, -4 }, { 2091, 10, -3 }, { 18863, 10, -4 }, { 15183, 10, -4 }, { 179, 10, -2 }, { -36432, 10, -4 }, { -50702, 10, -4 }, { 38831, 10, -4 }, { -54876, 10, -4 }, { 55962, 10, -4 }, { 53314, 10, -4 }, { 62364, 10, -4 } }, y { { 19389, 10, -4 }, { 9053, 10, -4 }, { 2141, 10, -4 }, { -36722, 10, -4 }, { -21599, 10, -4 }, { -9204, 10, -4 }, { -25812, 10, -4 }, { -33452, 10, -4 }, { 7758, 10, -4 }, { 7028, 10, -4 }, { 15955, 10, -4 }, { 15153, 10, -4 }, { 5734, 10, -4 }, { 4325, 10, -4 }, { -40295, 10, -4 }, { -33051, 10, -4 }, { 2156, 10, -3 }, { 20034, 10, -4 }, { 11367, 10, -4 }, { 9243, 10, -4 }, { 19262, 10, -4 }, { 17077, 10, -4 }, { 15055, 10, -4 }, { -1905, 10, -3 }, { -6379, 10, -4 }, { -1275, 10, -3 }, { -28907, 10, -4 }, { -17247, 10, -4 }, { -41903, 10, -4 }, { -30519, 10, -4 }, { -36968, 10, -4 }, { -124, 10, -4 }, { -1118, 10, -4 }, { -32024, 10, -4 }, { -48917, 10, -4 }, { -43252, 10, -4 }, { -33257, 10, -4 }, { -40423, 10, -4 }, { -23247, 10, -4 }, { 27791, 10, -4 }, { 26218, 10, -4 }, { 7047, 10, -4 }, { 2393, 10, -3 }, { 20934, 10, -4 }, { 11235, 10, -4 }, { 2599, 10, -3 }, { 12164, 10, -4 } }, z { { 18208, 10, -4 }, { -10162, 10, -4 }, { -7484, 10, -4 }, { 9903, 10, -4 }, { -9838, 10, -4 }, { -16729, 10, -4 }, { 2953, 10, -4 }, { -19522, 10, -4 }, { -2413, 10, -4 }, { -4846, 10, -4 }, { 9046, 10, -4 }, { 6372, 10, -4 }, { -8735, 10, -4 }, { -13437, 10, -4 }, { 22116, 10, -4 }, { 13064, 10, -4 }, { 13991, 10, -4 }, { 8901, 10, -4 }, { -3805, 10, -4 }, { -10904, 10, -4 }, { 7588, 10, -4 }, { 296, 10, -4 }, { -4565, 10, -4 }, { -7331, 10, -4 }, { -25659, 10, -4 }, { -20747, 10, -4 }, { 218, 10, -4 }, { 9726, 10, -4 }, { -15275, 10, -4 }, { -2871, 10, -3 }, { -22327, 10, -4 }, { -17846, 10, -4 }, { -22764, 10, -4 }, { 29303, 10, -4 }, { 26989, 10, -4 }, { 19771, 10, -4 }, { 4246, 10, -4 }, { 1988, 10, -3 }, { 17917, 10, -4 }, { 22913, 10, -4 }, { 17623, 10, -4 }, { -1779, 10, -3 }, { 12004, 10, -4 }, { 2302, 10, -4 }, { 5491, 10, -4 }, { -4812, 10, -4 }, { -1088, 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 "00011A5F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 9234, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35551, 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 { "10764073 3 13958587573031191612", "107951 10 18335143124221660550", "10906281 52 17703246104048442288", "1100329 8 18337386020436629586", "11045515 52 10231757773161299704", "11578080 2 17753893801300714821", "11582403 64 13155340826106164359", "12156800 1 17099223901723046514", "12160290 23 17976796998518557263", "12549972 3 17985822864450350816", "12553582 1 17260195393964513279", "12592029 89 18189332385872470448", "12644460 14 17915191122298166993", "12788726 201 17762318611073136498", "13083527 12 17977091367192786033", "13135754 10 17606412191977478794", "133893 2 17902479655109812199", "13681431 1 17763171449981254175", "14955137 171 17985819329059639502", "15463212 79 18189322628060695408", "1813 80 17620749484259056375", "20567600 347 18412544297525634071", "20600515 1 16753795479079357093", "20645476 183 18336825398223263132", "21421861 104 17837505054748540673", "21524375 3 18413385432173259501", "23419403 2 17762669110627925871", "23558518 356 17980184602560555900", "23559900 14 17270031693584625229", "2748010 2 16260637610547762769", "298252 57 17203889664802842797", "3380486 145 17191786498534132662", "3383291 50 18131071533087873462", "35225 105 18193276514348967922", "3759504 43 18335143141264249612", "394222 165 18268991986235696771", "404807 78 17681807917057318263", "4058900 60 18263938647779823552", "4340502 62 18265071175648963553", "576247 118 17039228182285540730", "59755656 215 18200872984967817599", "59755656 520 18410854378002242588", "6138700 20 17986962851870808846", "81228 2 17762319719501590709", "9709674 26 17558255798826186788", "9981440 41 16480746558263039080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46135, 10, -2 }, { 681, 10, -2 }, { 471, 10, -2 }, { 19, 10, -1 }, { 16, 10, -1 }, { 693, 10, -2 }, { -36, 10, -2 }, { -743, 10, -2 }, { 196, 10, -2 }, { 99, 10, -2 }, { -248, 10, -2 }, { -2, 10, -1 }, { 131, 10, -2 }, { -32, 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 { 963053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2642, 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 "2010.05.05" }, value ivec { 1, 6, 7, 10, 4, 3, 8, 2, 9, 5 } } } } }, 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 -0.2", "10 0.1", "11 0.1", "12 0.1", "13 -0.15", "14 -0.15", "15 0.27", "16 0.27", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "3 -0.57", "32 0.15", "33 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "6 0.37", "7 0.27", "9 0.1" } }, { 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 { 54, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 8 hydrophobe", "6 1 3 9 10 11 12 rings", "6 10 12 14 18 20 22 rings", "6 9 11 13 17 19 21 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }