PC-Compounds ::= { { id { id cid 6902105 }, 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 { s, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18 }, aid2 { 19, 8, 9, 15, 4, 18, 19, 35, 19, 36, 37, 7, 8, 10, 11, 9, 12, 14, 13, 20, 21, 22, 23, 24, 25, 16, 26, 17, 27, 18, 28, 29, 30, 31, 17, 32, 33, 34 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 18, rtop 14, rbottom 34, parity same, type planar }, planar { left 8, ltop 2, lbottom 6, right 14, rtop 18, rbottom 28, 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, 35, 36, 37 }, conformers { { x { { -65479, 10, -4 }, { 7842, 10, -4 }, { -31475, 10, -4 }, { -40833, 10, -4 }, { -56806, 10, -4 }, { 16772, 10, -4 }, { 27622, 10, -4 }, { 4044, 10, -4 }, { 21698, 10, -4 }, { 19078, 10, -4 }, { 16338, 10, -4 }, { 41318, 10, -4 }, { 29574, 10, -4 }, { -8296, 10, -4 }, { -467, 10, -4 }, { 49216, 10, -4 }, { 43393, 10, -4 }, { -19712, 10, -4 }, { -53828, 10, -4 }, { 1112, 10, -3 }, { 28572, 10, -4 }, { 19399, 10, -4 }, { 8327, 10, -4 }, { 14652, 10, -4 }, { 25755, 10, -4 }, { 45845, 10, -4 }, { 25485, 10, -4 }, { -10285, 10, -4 }, { -3552, 10, -4 }, { 4678, 10, -4 }, { -9075, 10, -4 }, { 59977, 10, -4 }, { 49716, 10, -4 }, { -18364, 10, -4 }, { -37957, 10, -4 }, { -66193, 10, -4 }, { -49724, 10, -4 } }, y { { -14604, 10, -4 }, { -7665, 10, -4 }, { 4881, 10, -4 }, { -4724, 10, -4 }, { 9091, 10, -4 }, { 14585, 10, -4 }, { 3974, 10, -4 }, { 5768, 10, -4 }, { -8782, 10, -4 }, { 23263, 10, -4 }, { 23199, 10, -4 }, { 5545, 10, -4 }, { -20158, 10, -4 }, { 10877, 10, -4 }, { -19483, 10, -4 }, { -592, 10, -3 }, { -18665, 10, -4 }, { 1665, 10, -4 }, { -2849, 10, -4 }, { 30698, 10, -4 }, { 28708, 10, -4 }, { 17209, 10, -4 }, { 3066, 10, -3 }, { 17102, 10, -4 }, { 28614, 10, -4 }, { 15386, 10, -4 }, { -30178, 10, -4 }, { 21516, 10, -4 }, { -21359, 10, -4 }, { -28568, 10, -4 }, { -18933, 10, -4 }, { -4989, 10, -4 }, { -27481, 10, -4 }, { -7382, 10, -4 }, { -1337, 10, -3 }, { 11194, 10, -4 }, { 16215, 10, -4 } }, z { { 535, 10, -4 }, { 1613, 10, -4 }, { 246, 10, -4 }, { 2199, 10, -4 }, { -7804, 10, -4 }, { 552, 10, -4 }, { -606, 10, -4 }, { 1964, 10, -4 }, { 82, 10, -4 }, { 13, 10, -1 }, { -12144, 10, -4 }, { -212, 10, -3 }, { -759, 10, -4 }, { 3264, 10, -4 }, { 2494, 10, -4 }, { -296, 10, -3 }, { -2286, 10, -4 }, { 4537, 10, -4 }, { -1808, 10, -4 }, { 1422, 10, -3 }, { 12368, 10, -4 }, { 2214, 10, -3 }, { -11649, 10, -4 }, { -21105, 10, -4 }, { -13618, 10, -4 }, { -2645, 10, -4 }, { -2, 10, -2 }, { 2836, 10, -4 }, { 1283, 10, -3 }, { -789, 10, -4 }, { -4244, 10, -4 }, { -4145, 10, -4 }, { -2942, 10, -4 }, { 10552, 10, -4 }, { 6677, 10, -4 }, { -11027, 10, -4 }, { -9218, 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 "0069515900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 68652, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40722, 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 { "11471102 20 18410013238764205042", "11578080 2 16700035291852604858", "11806522 49 18413110528596666688", "12011746 2 18409174298760667230", "12236239 1 17917714600030413393", "12616971 3 17346314938747356925", "13533116 47 18272934963966653793", "13836976 161 18410578417631742447", "13862211 1 18409730617269097026", "13955234 65 18200310068857364761", "14170010 4 18412261765728655232", "14576447 43 18411421683189794382", "14863182 85 17346609547064302374", "15188451 53 14692273094244805717", "15196674 1 18339081492877240873", "15477762 27 18409732850498720236", "16945 1 18338529568996580824", "17844677 252 18408891746174647405", "200 152 18273495659220415689", "20028762 73 18131067134561541791", "20369508 70 18202563999048486416", "20645477 70 18409167718701951531", "21267235 1 18342746178656200494", "21285901 2 18041562434268270334", "21709351 56 18334288773980407629", "221357 26 18335977597986848293", "221490 88 18263934400230903603", "22289505 5 18335415734000691949", "22393880 68 18260537906281938939", "23557571 272 17603580829661668277", "23559900 14 18335135410607888473", "2748010 2 18050293862653155296", "2871803 45 18261111824832663626", "29717793 49 17989207014921625933", "3004659 81 18334012782970311555", "314194 84 18272088279688986703", "3286 77 18272652346207246097", "4073 2 18113624525601304123", "4214541 1 18410855439592523505", "42630746 31 18272085041647395768", "46194498 28 17749108932559248861", "465052 167 18131073735688145175", "5104073 3 18272088245297152585", "5281201 14 18186519912949935333", "54040823 5 18201722847189161510", "542803 24 14490190501615949381", "633830 44 17458621272326549057", "7471813 234 17846774100879417625", "9999458 23 17749390411872909758" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37494, 10, -2 }, { 1267, 10, -2 }, { 233, 10, -2 }, { 84, 10, -2 }, { 2369, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { -498, 10, -2 }, { 181, 10, -2 }, { -182, 10, -2 }, { -2, 10, -2 }, { -15, 10, -2 }, { 42, 10, -2 }, { 38, 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 { 779789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2184, 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 "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.38", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.37", "16 -0.15", "17 -0.15", "18 0.38", "19 0.5", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "3 -0.51", "32 0.15", "33 0.15", "34 0.06", "35 0.37", "36 0.37", "37 0.37", "4 -0.37", "5 -0.8", "6 0.28", "7 -0.14", "8 -0.04", "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 { 34, 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 { "8", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 6 10 11 hydrophobe", "5 2 6 7 8 9 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }