PC-Compounds ::= { { id { id cid 2136894 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { f, o, o, n, n, n, c, c, c, c, c, c, c, c, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 28, 18, 32, 19, 33, 7, 11, 12, 6, 10, 13, 8, 14, 10, 15, 10, 11, 13, 34, 16, 35, 36, 17, 18, 37, 19, 38, 22, 23, 20, 21, 19, 25, 39, 26, 40, 28, 41, 29, 42, 25, 26, 27, 43, 44, 31, 45, 46, 30, 30, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -2295, 10, -4 }, { 54902, 10, -4 }, { 48678, 10, -4 }, { 7566, 10, -4 }, { -3492, 10, -4 }, { -17956, 10, -4 }, { 18257, 10, -4 }, { 15451, 10, -4 }, { -9007, 10, -4 }, { 147, 10, -3 }, { -5529, 10, -4 }, { 10744, 10, -4 }, { -21051, 10, -4 }, { 31771, 10, -4 }, { 25539, 10, -4 }, { 12936, 10, -4 }, { -34682, 10, -4 }, { 41914, 10, -4 }, { 3881, 10, -3 }, { -37139, 10, -4 }, { -45465, 10, -4 }, { 4119, 10, -4 }, { 23758, 10, -4 }, { -60801, 10, -4 }, { -50138, 10, -4 }, { -58464, 10, -4 }, { -74698, 10, -4 }, { 6153, 10, -4 }, { 25791, 10, -4 }, { 16988, 10, -4 }, { -78525, 10, -4 }, { 6184, 10, -3 }, { 52557, 10, -4 }, { -12856, 10, -4 }, { 2253, 10, -4 }, { 18959, 10, -4 }, { 34878, 10, -4 }, { 23169, 10, -4 }, { -29208, 10, -4 }, { -43859, 10, -4 }, { -455, 10, -3 }, { 3068, 10, -3 }, { -51841, 10, -4 }, { -66684, 10, -4 }, { -81817, 10, -4 }, { -75788, 10, -4 }, { 34228, 10, -4 }, { 1857, 10, -3 }, { -71864, 10, -4 }, { -88764, 10, -4 }, { -77974, 10, -4 }, { 62268, 10, -4 }, { 57, 10, -1 }, { 72052, 10, -4 }, { 60544, 10, -4 }, { 56345, 10, -4 }, { 44116, 10, -4 } }, y { { -43058, 10, -4 }, { 6976, 10, -4 }, { 30456, 10, -4 }, { -4242, 10, -4 }, { 30149, 10, -4 }, { 28611, 10, -4 }, { 4267, 10, -4 }, { 16349, 10, -4 }, { 10312, 10, -4 }, { 19583, 10, -4 }, { -724, 10, -4 }, { -16538, 10, -4 }, { 17118, 10, -4 }, { 1422, 10, -4 }, { 25108, 10, -4 }, { -28105, 10, -4 }, { 12027, 10, -4 }, { 1016, 10, -3 }, { 2195, 10, -3 }, { -1767, 10, -4 }, { 20884, 10, -4 }, { -30213, 10, -4 }, { -36594, 10, -4 }, { 2283, 10, -4 }, { -6617, 10, -4 }, { 16034, 10, -4 }, { -2908, 10, -4 }, { -40964, 10, -4 }, { -47345, 10, -4 }, { -49529, 10, -4 }, { -5047, 10, -4 }, { -672, 10, -4 }, { 40635, 10, -4 }, { -7718, 10, -4 }, { -1926, 10, -3 }, { -15237, 10, -4 }, { -7636, 10, -4 }, { 34313, 10, -4 }, { -902, 10, -3 }, { 31637, 10, -4 }, { -2397, 10, -3 }, { -35005, 10, -4 }, { -17351, 10, -4 }, { 2307, 10, -3 }, { 4029, 10, -4 }, { -12359, 10, -4 }, { -54015, 10, -4 }, { -57897, 10, -4 }, { -12284, 10, -4 }, { -885, 10, -3 }, { 432, 10, -3 }, { 4739, 10, -4 }, { -10387, 10, -4 }, { -2338, 10, -4 }, { 46532, 10, -4 }, { 3621, 10, -3 }, { 47259, 10, -4 } }, z { { -21629, 10, -4 }, { 7034, 10, -4 }, { -6351, 10, -4 }, { 9847, 10, -4 }, { -9611, 10, -4 }, { -9876, 10, -4 }, { 5894, 10, -4 }, { -996, 10, -4 }, { 256, 10, -4 }, { -3782, 10, -4 }, { 6826, 10, -4 }, { 17056, 10, -4 }, { -4332, 10, -4 }, { 8453, 10, -4 }, { -5092, 10, -4 }, { 774, 10, -3 }, { -2842, 10, -4 }, { 4361, 10, -4 }, { -2379, 10, -4 }, { -268, 10, -3 }, { -1539, 10, -4 }, { -2795, 10, -4 }, { 9748, 10, -4 }, { 48, 10, -4 }, { -1243, 10, -4 }, { -1, 10, -2 }, { 1574, 10, -4 }, { -11447, 10, -4 }, { 1097, 10, -4 }, { -9501, 10, -4 }, { 16197, 10, -4 }, { -2795, 10, -4 }, { 2858, 10, -4 }, { 10643, 10, -4 }, { 23501, 10, -4 }, { 24194, 10, -4 }, { 13562, 10, -4 }, { -10359, 10, -4 }, { -416, 10, -3 }, { -1579, 10, -4 }, { -4562, 10, -4 }, { 17968, 10, -4 }, { -1238, 10, -4 }, { 924, 10, -4 }, { -3071, 10, -4 }, { -3892, 10, -4 }, { 2611, 10, -4 }, { -16241, 10, -4 }, { 21015, 10, -4 }, { 16903, 10, -4 }, { 21845, 10, -4 }, { -12301, 10, -4 }, { -4215, 10, -4 }, { 739, 10, -4 }, { -172, 10, -3 }, { 12125, 10, -4 }, { 5029, 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 "00209B3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1417129, 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 { 57164, 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 { "10050765 1 18192147093413317933", "10190206 1 18052806228831014206", "10258939 38 17749381568968627953", "10906281 52 17968392186003062409", "11014199 57 17764024666820360280", "11135926 11 18410283723304669085", "11181472 205 18269274570364645785", "11421498 54 18060423473821682745", "11445158 3 17677612150008602437", "11456790 92 11239733993543426255", "11488393 25 18266188235796004802", "11621639 148 18267576924279575786", "11719270 70 18409724071495961545", "11963148 33 18260259772605922467", "12549972 3 12030919504968488389", "12623949 98 18339085870082197847", "12788726 201 17760913440225471338", "1361 2 18408603699175202864", "13692114 37 18267291213557210747", "14028597 1 17703520921661704193", "14790565 3 18338232785975984704", "14863182 85 18335424555894939055", "15297060 5 18270685401393073585", "15927050 60 18341330110553410990", "16728300 4 17534875539429455266", "17492 89 18192990427209935353", "17909252 39 18195530285684503882", "18365409 1 17980480380110672295", "18681886 176 18336539504094814472", "19301679 30 18336268934619920761", "1979834 28 18341038641029059907", "20028762 73 18411134749325325500", "20771845 140 18272362083859135003", "21033648 29 18126841839961000888", "21197605 99 18261115222621586035", "21267235 1 18259989284097181321", "21344244 181 18202015330314894998", "21344244 246 18268436729213092894", "21521721 280 18339928237296156105", "22149856 69 18261406546428233657", "2260408 40 17486488196600709003", "23559900 14 18048586028689549741", "25019877 29 18336547226234743844", "255183 313 18192134109257547544", "3178227 256 18409451409639350224", "38695281 34 18412261756996373622", "4017518 198 18342185496904447926", "4280585 95 17471279657413219546", "4461854 278 18122924268011736323", "46194498 28 18194117417664567707", "5265222 85 18264778821346252780", "59755656 215 18260268520888963458", "6669772 16 18341335561135376406", "6700243 42 16620130080138813246", "9658208 31 18127403678103110296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64517, 10, -2 }, { 1484, 10, -2 }, { 627, 10, -2 }, { 117, 10, -2 }, { 2382, 10, -2 }, { 756, 10, -2 }, { 1, 10, -2 }, { -751, 10, -2 }, { 307, 10, -2 }, { -893, 10, -2 }, { -223, 10, -2 }, { 15, 10, -2 }, { 9, 10, -1 }, { 42, 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 { 1426915, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3506, 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, 26, 8, 31, 9, 5, 20, 30, 2, 24, 17, 19, 3, 32, 11, 28, 13, 27, 21, 29, 25, 15, 23, 6, 10, 14, 16, 18, 12, 7, 4, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 0.35", "11 -0.05", "12 0.51", "13 0.35", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.09", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.14", "28 0.19", "29 -0.15", "3 -0.36", "30 -0.15", "32 0.28", "33 0.28", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "5 -0.45", "6 -0.45", "7 0.1", "8 0.09", "9 0.03" } }, { 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 { 6, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 5 6 9 10 13 rings", "6 16 22 23 28 29 30 rings", "6 17 20 21 24 25 26 rings", "6 4 7 8 9 10 11 rings", "6 7 8 14 15 18 19 rings" } } }, count { heavy-atom 33, 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 1 } } }