PC-Compounds ::= { { id { id cid 5320438 }, 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 { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 9, 15, 22, 10, 30, 16, 31, 11, 21, 23, 8, 10, 11, 14, 12, 13, 15, 13, 17, 18, 24, 16, 25, 16, 19, 26, 20, 27, 21, 28, 21, 29, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 1649, 10, -4 }, { -53495, 10, -4 }, { -39183, 10, -4 }, { -40512, 10, -4 }, { -15508, 10, -4 }, { 64798, 10, -4 }, { -18525, 10, -4 }, { -12011, 10, -4 }, { 9287, 10, -4 }, { -32473, 10, -4 }, { -10458, 10, -4 }, { 23844, 10, -4 }, { 4192, 10, -4 }, { -19428, 10, -4 }, { -39867, 10, -4 }, { -33361, 10, -4 }, { 32255, 10, -4 }, { 29267, 10, -4 }, { 46004, 10, -4 }, { 43016, 10, -4 }, { 51384, 10, -4 }, { -60509, 10, -4 }, { 69632, 10, -4 }, { 10186, 10, -4 }, { -14312, 10, -4 }, { 28434, 10, -4 }, { 2298, 10, -3 }, { 52471, 10, -4 }, { 46531, 10, -4 }, { -32993, 10, -4 }, { -34357, 10, -4 }, { -54627, 10, -4 }, { -69606, 10, -4 }, { -63478, 10, -4 }, { 65663, 10, -4 }, { 67757, 10, -4 }, { 80495, 10, -4 } }, y { { 6358, 10, -4 }, { 371, 10, -3 }, { -19513, 10, -4 }, { 28051, 10, -4 }, { -30497, 10, -4 }, { 3935, 10, -4 }, { -7093, 10, -4 }, { 5194, 10, -4 }, { -5203, 10, -4 }, { -7677, 10, -4 }, { -19384, 10, -4 }, { -2811, 10, -4 }, { -17595, 10, -4 }, { 17, 10, -1 }, { 4147, 10, -4 }, { 1646, 10, -3 }, { -12294, 10, -4 }, { 8951, 10, -4 }, { -10028, 10, -4 }, { 11215, 10, -4 }, { 1726, 10, -4 }, { 9187, 10, -4 }, { 16161, 10, -4 }, { -26608, 10, -4 }, { 26565, 10, -4 }, { -21471, 10, -4 }, { 16474, 10, -4 }, { -17432, 10, -4 }, { 20543, 10, -4 }, { -26965, 10, -4 }, { 35552, 10, -4 }, { 8743, 10, -4 }, { 3292, 10, -4 }, { 19493, 10, -4 }, { 24855, 10, -4 }, { 16707, 10, -4 }, { 16255, 10, -4 } }, z { { 204, 10, -4 }, { -1704, 10, -4 }, { -2603, 10, -4 }, { 15, 10, -3 }, { -2478, 10, -4 }, { 2236, 10, -4 }, { -1236, 10, -4 }, { -303, 10, -4 }, { -317, 10, -4 }, { -1714, 10, -4 }, { -1693, 10, -4 }, { 348, 10, -4 }, { -1149, 10, -4 }, { 162, 10, -4 }, { -1252, 10, -4 }, { -315, 10, -4 }, { 6221, 10, -4 }, { -4889, 10, -4 }, { 6854, 10, -4 }, { -4257, 10, -4 }, { 1615, 10, -4 }, { 9431, 10, -4 }, { -3311, 10, -4 }, { -168, 10, -3 }, { 894, 10, -4 }, { 10611, 10, -4 }, { -9593, 10, -4 }, { 11483, 10, -4 }, { -8533, 10, -4 }, { -2854, 10, -4 }, { 81, 10, -3 }, { 18665, 10, -4 }, { 10908, 10, -4 }, { 7294, 10, -4 }, { 204, 10, -3 }, { -14088, 10, -4 }, { -1949, 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 "00512EF600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 902632, 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 { 45701, 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 18261117361551982169", "10411042 1 17762899166631306455", "10493431 412 18341338795330087377", "10595046 47 18335980947897451250", "106641 1 18409740573672728537", "10730089 173 18412546526698076100", "10906281 52 18272385169060112451", "11578080 2 13684923526856126569", "12107183 9 17902784172776061042", "12236239 1 18187361056604018106", "12390115 104 18129393613486432089", "12403814 3 17894627033232168861", "12596602 18 17458343026611585112", "12788726 201 17703231706922070856", "12916748 109 18411142402608828748", "13140716 1 18339366379007492129", "13533116 47 17846498068058696278", "13785724 45 17617091405021779930", "14251764 18 18409729586350027003", "14341114 176 18333735680423185138", "14790565 3 18411141298871338249", "15042514 8 18337393872090429683", "15196674 1 18410009910396873538", "17980427 23 18336829783231606436", "1813 80 16515689892903195374", "20281389 69 18407757032841991104", "20645477 56 18412824689759025410", "20645477 70 16558480690954666126", "21065198 48 18333443240838202986", "21236236 1 18341893034852812799", "21267235 1 18335990787182405146", "22224240 67 18412549795674467579", "23402539 116 18342451569046785879", "23559900 14 18272364334680538840", "3004659 81 18410013192411413594", "335352 9 18411980295574380797", "34797466 226 17918000498992698916", "350125 39 18410292527413073737", "3545911 37 18411419505915493532", "4073 2 17968383437703066674", "4214541 1 18410009944719506804", "474 4 17531249517378986908", "474229 33 18410856543114204011", "5104073 3 18333445431255492514", "542803 24 18201717349599302668", "59682541 35 18334867134419145897", "59755656 215 18342746174619612030", "6327066 14 18190734242198582021", "67856867 119 18189618413805243604", "9709674 26 18412268337224290622", "9981440 41 18335704927266119179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43811, 10, -2 }, { 1463, 10, -2 }, { 237, 10, -2 }, { 71, 10, -2 }, { 1149, 10, -2 }, { 49, 10, -2 }, { -6, 10, -2 }, { -71, 10, -1 }, { -133, 10, -2 }, { -169, 10, -2 }, { 16, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -93, 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 { 969028, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2349, 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 "2012.02.08" }, value ivec { 1, 3, 5, 2, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.16", "10 0.08", "11 0.47", "12 0.03", "13 -0.14", "14 -0.15", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.28", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "31 0.45", "4 -0.53", "5 -0.57", "6 -0.36", "7 0.09", "8 0.08", "9 0.05" } }, { 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 { 3, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 1 7 8 9 11 13 rings", "6 12 17 18 19 20 21 rings", "6 7 8 10 14 15 16 rings" } } }, count { heavy-atom 23, 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 12 } } }