PC-Compounds ::= { { id { id cid 70617143 }, 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 }, element { o, o, o, 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, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 15, 15, 16, 16 }, aid2 { 7, 14, 30, 14, 5, 6, 17, 18, 7, 19, 20, 8, 9, 10, 12, 21, 13, 22, 14, 23, 24, 12, 13, 15, 25, 26, 16, 27, 28, 29 }, order { double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -29395, 10, -4 }, { -54958, 10, -4 }, { -41163, 10, -4 }, { -3052, 10, -4 }, { -13398, 10, -4 }, { 10947, 10, -4 }, { -27365, 10, -4 }, { 18372, 10, -4 }, { 16481, 10, -4 }, { -3878, 10, -3 }, { 36866, 10, -4 }, { 31331, 10, -4 }, { 29441, 10, -4 }, { -4482, 10, -3 }, { 50387, 10, -4 }, { 59107, 10, -4 }, { -5106, 10, -4 }, { -3737, 10, -4 }, { -13108, 10, -4 }, { -11411, 10, -4 }, { 14161, 10, -4 }, { 10772, 10, -4 }, { -46555, 10, -4 }, { -35146, 10, -4 }, { 3698, 10, -3 }, { 33399, 10, -4 }, { 53761, 10, -4 }, { 69028, 10, -4 }, { 56715, 10, -4 }, { -589, 10, -2 } }, y { { -16671, 10, -4 }, { 1383, 10, -3 }, { 15048, 10, -4 }, { -10901, 10, -4 }, { -3874, 10, -4 }, { -6382, 10, -4 }, { -8782, 10, -4 }, { -13092, 10, -4 }, { 4521, 10, -4 }, { -333, 10, -3 }, { 2005, 10, -4 }, { -8898, 10, -4 }, { 8714, 10, -4 }, { 9328, 10, -4 }, { 6369, 10, -4 }, { 12116, 10, -4 }, { -9046, 10, -4 }, { -21789, 10, -4 }, { 696, 10, -3 }, { -5847, 10, -4 }, { -21588, 10, -4 }, { 9856, 10, -4 }, { -11032, 10, -4 }, { -1491, 10, -4 }, { -14251, 10, -4 }, { 1733, 10, -3 }, { 452, 10, -3 }, { 14851, 10, -4 }, { 14074, 10, -4 }, { 22097, 10, -4 } }, z { { 999, 10, -3 }, { -9916, 10, -4 }, { 8095, 10, -4 }, { 631, 10, -3 }, { -2416, 10, -4 }, { 3071, 10, -4 }, { 751, 10, -4 }, { -6647, 10, -4 }, { 9785, 10, -4 }, { -7558, 10, -4 }, { -2935, 10, -4 }, { -9648, 10, -4 }, { 6782, 10, -4 }, { -2081, 10, -4 }, { -6059, 10, -4 }, { 2476, 10, -4 }, { 16937, 10, -4 }, { 5059, 10, -4 }, { -802, 10, -4 }, { -13012, 10, -4 }, { -11955, 10, -4 }, { 17338, 10, -4 }, { -8036, 10, -4 }, { -17719, 10, -4 }, { -17244, 10, -4 }, { 12097, 10, -4 }, { -16236, 10, -4 }, { -969, 10, -4 }, { 12867, 10, -4 }, { -6402, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435883700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 317958, 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 { 35844, 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 { "10014705 185 18333730213367504943", "100836 57 18259988171151564269", "10354089 29 15864072065873911788", "10498660 4 18334569110601224701", "11046707 91 11455894654542023275", "11401426 45 17632297917352976138", "11471102 20 17917714600072767262", "117890 112 18333448772861529676", "12500047 106 18411981394516666351", "12596602 18 15068346730466463972", "12670543 26 18060149721760107036", "13288520 33 11024110953920582971", "13675066 3 14779540175692903134", "13740256 8 9295289447893037958", "14123255 352 18334857229306623749", "1420 369 10663808694517414885", "14252887 29 13262667128753767960", "14341114 176 11819276646341769958", "14576447 43 14692853588406362166", "15880784 105 10881695602189357581", "19050596 39 13551481358190482223", "193927 3 11455885910204802157", "200 152 16559034886962845291", "20281389 69 18040431096690386692", "20645477 56 18409450302133698003", "20645477 70 17846504677586149510", "20871999 31 17988634242499571543", "21150785 3 14836117793279741952", "212847 35 18334570214101500888", "21637258 2 13182751299627411316", "21709351 56 18130504249047505476", "221357 26 17704067374667125769", "22289505 5 18202281381953346764", "22646028 1 11600004358034202511", "231179 274 18272373087718197950", "23402539 116 18261950842894829198", "23402655 69 17989489610610312110", "23557571 272 18338241573695220231", "23559900 14 18409173191023445918", "270888 7 18188766120922358181", "2916195 48 18261672670457961640", "29717793 49 14476967791543725904", "351380 3 11239996759004395525", "3545911 37 18341896303280278763", "4028521 119 18339074896498759045", "4072396 5 18201991115663845586", "42 15 10665227046820307975", "441001 317 18410576197207470697", "49783359 22 7997972357890809081", "5104073 3 18113058216144804611", "5924683 9 13768222618403103665", "633830 44 18187361064872491814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31166, 10, -2 }, { 127, 10, -1 }, { 151, 10, -2 }, { 102, 10, -2 }, { 179, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { 666, 10, -2 }, { 252, 10, -2 }, { 73, 10, -2 }, { -8, 10, -2 }, { 2, 10, -1 }, { -4, 10, -2 }, { 83, 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 { 637467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 3, 6, 32, 7, 44, 20, 34, 9, 31, 5, 46, 12, 4, 24, 15, 16, 27, 29, 38, 21, 41, 45, 35, 19, 25, 14, 18, 23, 30, 28, 2, 11, 13, 47, 17, 10, 40, 43, 39, 36, 48, 33, 49, 42, 22, 37, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.12", "11 0.03", "12 -0.15", "13 -0.15", "14 0.66", "15 -0.18", "16 -0.3", "2 -0.65", "21 0.15", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.5", "4 0.14", "5 0.06", "6 -0.14", "7 0.45", "8 -0.15", "9 -0.15" } }, { 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 { "7", "1 1 acceptor", "1 10 anion", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 14 anion", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 16, 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 5 } } }