PC-Compounds ::= { { id { id cid 60107106 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19 }, aid2 { 8, 18, 19, 4, 5, 9, 6, 8, 7, 11, 7, 20, 21, 10, 12, 22, 14, 15, 13, 23, 13, 24, 25, 16, 26, 17, 27, 18, 28, 18, 29, 30, 31, 32 }, order { double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -2866, 10, -4 }, { 53004, 10, -4 }, { -24575, 10, -4 }, { -11581, 10, -4 }, { -32133, 10, -4 }, { -10847, 10, -4 }, { -23802, 10, -4 }, { -811, 10, -4 }, { -29955, 10, -4 }, { 13516, 10, -4 }, { -45994, 10, -4 }, { -43022, 10, -4 }, { -51213, 10, -4 }, { 16439, 10, -4 }, { 23863, 10, -4 }, { 29707, 10, -4 }, { 37132, 10, -4 }, { 40054, 10, -4 }, { 63084, 10, -4 }, { -2056, 10, -4 }, { -26723, 10, -4 }, { -23575, 10, -4 }, { -52224, 10, -4 }, { -47634, 10, -4 }, { -61734, 10, -4 }, { 8644, 10, -4 }, { 21779, 10, -4 }, { 31928, 10, -4 }, { 44674, 10, -4 }, { 72767, 10, -4 }, { 62472, 10, -4 }, { 6289, 10, -3 } }, y { { 20307, 10, -4 }, { -6874, 10, -4 }, { 1333, 10, -4 }, { -1363, 10, -4 }, { -10216, 10, -4 }, { -14514, 10, -4 }, { -20109, 10, -4 }, { 8076, 10, -4 }, { 13304, 10, -4 }, { 4104, 10, -4 }, { -956, 10, -3 }, { 13871, 10, -4 }, { 1984, 10, -4 }, { -7109, 10, -4 }, { 11629, 10, -4 }, { -10797, 10, -4 }, { 7941, 10, -4 }, { -3272, 10, -4 }, { 1264, 10, -4 }, { -19656, 10, -4 }, { -30239, 10, -4 }, { 21928, 10, -4 }, { -18354, 10, -4 }, { 22918, 10, -4 }, { 2699, 10, -4 }, { -12991, 10, -4 }, { 20361, 10, -4 }, { -19498, 10, -4 }, { 14218, 10, -4 }, { -3046, 10, -4 }, { 1041, 10, -4 }, { 11473, 10, -4 } }, z { { 5173, 10, -4 }, { -5423, 10, -4 }, { 32, 10, -3 }, { 3976, 10, -4 }, { 2082, 10, -4 }, { 804, 10, -3 }, { 6851, 10, -4 }, { 3544, 10, -4 }, { -441, 10, -3 }, { 1149, 10, -4 }, { -1164, 10, -4 }, { -7454, 10, -4 }, { -5738, 10, -4 }, { -6617, 10, -4 }, { 6705, 10, -4 }, { -8825, 10, -4 }, { 4498, 10, -4 }, { -3266, 10, -4 }, { 558, 10, -4 }, { 1168, 10, -3 }, { 9256, 10, -4 }, { -5732, 10, -4 }, { 67, 10, -4 }, { -11225, 10, -4 }, { -8273, 10, -4 }, { -11368, 10, -4 }, { 12832, 10, -4 }, { -14942, 10, -4 }, { 9121, 10, -4 }, { -2189, 10, -4 }, { 11492, 10, -4 }, { -3405, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395296200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 628433, 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 { 30548, 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 18201424923305333552", "10366900 7 17846780694007105642", "10906281 52 18199771205185793376", "10968037 39 18413392051018393252", "11315181 36 18202568384579120520", "11796584 16 18113056030776895706", "12011746 2 18272937115987914126", "12236239 1 16515401872026799970", "12403259 415 18411975875536302169", "12500047 106 18333168370983253130", "12788726 201 18199182893292416216", "13533116 47 14548743863634532294", "13668630 136 16988846094147419199", "14115302 16 18186528729926716252", "14251731 8 18407759226989582356", "14386348 63 18343304777396034342", "14573314 32 18409166593177725774", "15042514 8 18044100279453118803", "15099037 51 18410575093453623023", "15196674 1 18340206392040846760", "15242439 84 18411698785720791272", "15375358 24 18341894103824629902", "15788980 27 18272367594217519678", "15961568 22 17750794535826021228", "17834072 8 18335697239437533093", "17870717 6 18339092522348222959", "18186145 218 18336541638661424441", "19141452 34 18130229363030999383", "19489759 90 18260828193761251862", "200 152 17131833148833107136", "20279233 1 18342183271219688518", "20374829 77 18411697694793894898", "20645477 56 18259984864496186261", "20645477 70 17917997157175625542", "20871999 31 18334013878303088117", "21065201 7 18260259789209947043", "21267235 1 18411427232071276075", "21279426 13 18194402190933127190", "21637258 2 16056022684970788487", "221357 26 18343012290635126629", "23175994 123 18060703909595544873", "23402539 116 18334852809837972028", "23536379 177 17313101939166702754", "23557571 272 18408605846490156556", "23559900 14 18411976996781242360", "26918003 58 18343021103496210586", "2871803 45 18341335513790593206", "3004659 81 18114463354336995410", "351380 180 18413669114937285198", "3545911 37 18408604755758048815", "4214541 1 18408041818531371309", "474 4 15359119267711303212", "4921388 177 16588599702498883555", "5104073 3 18411419544185286192", "5283173 99 18337387149838863972", "542803 24 16660365883211226286", "559249 180 18187077317794758698", "69090 78 18272085028641181007", "9709674 26 18266176330304441195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 1197, 10, -2 }, { 169, 10, -2 }, { 87, 10, -2 }, { 813, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { 16, 10, -2 }, { 227, 10, -2 }, { -122, 10, -2 }, { -2, 10, -1 }, { 5, 10, -2 }, { 6, 10, -2 }, { 109, 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 { 827621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 13, 16, 1, 14, 15, 7, 9, 5, 4, 11, 6, 12, 10, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.09", "11 -0.11", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.28", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "4 -0.24", "5 -0.2", "6 -0.15", "7 -0.15", "8 0.57", "9 -0.18" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 4 5 6 7 rings", "6 10 14 15 16 17 18 rings", "6 3 5 9 11 12 13 rings" } } }, count { heavy-atom 19, 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 } } }