PC-Compounds ::= { { id { id cid 71089332 }, 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 }, element { s, o, 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, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 6, 8, 14, 20, 19, 21, 19, 7, 8, 7, 10, 11, 9, 12, 13, 14, 22, 15, 23, 17, 24, 18, 25, 15, 26, 17, 18, 19, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 13454, 10, -4 }, { 64364, 10, -4 }, { -58521, 10, -4 }, { -58774, 10, -4 }, { 10833, 10, -4 }, { 27872, 10, -4 }, { 2445, 10, -3 }, { 4158, 10, -4 }, { -10238, 10, -4 }, { 41247, 10, -4 }, { 34802, 10, -4 }, { -18089, 10, -4 }, { -16297, 10, -4 }, { 51299, 10, -4 }, { 4814, 10, -3 }, { -38054, 10, -4 }, { -31997, 10, -4 }, { -30204, 10, -4 }, { -52554, 10, -4 }, { 66943, 10, -4 }, { -72834, 10, -4 }, { 43126, 10, -4 }, { 32446, 10, -4 }, { -13594, 10, -4 }, { -10787, 10, -4 }, { 56049, 10, -4 }, { -37705, 10, -4 }, { -34732, 10, -4 }, { 77818, 10, -4 }, { 63281, 10, -4 }, { 63083, 10, -4 }, { -76056, 10, -4 }, { -76535, 10, -4 }, { -76841, 10, -4 } }, y { { -13615, 10, -4 }, { -2642, 10, -4 }, { 83, 10, -2 }, { -14235, 10, -4 }, { 11781, 10, -4 }, { -4232, 10, -4 }, { 9183, 10, -4 }, { 581, 10, -4 }, { -51, 10, -3 }, { -8439, 10, -4 }, { 18702, 10, -4 }, { 1075, 10, -3 }, { -12826, 10, -4 }, { 1184, 10, -4 }, { 14584, 10, -4 }, { -2621, 10, -4 }, { 9694, 10, -4 }, { -13882, 10, -4 }, { -3733, 10, -4 }, { -1652, 10, -3 }, { 8496, 10, -4 }, { -18998, 10, -4 }, { 29196, 10, -4 }, { 20447, 10, -4 }, { -21904, 10, -4 }, { 21979, 10, -4 }, { 1872, 10, -3 }, { -23556, 10, -4 }, { -17769, 10, -4 }, { -22566, 10, -4 }, { -19982, 10, -4 }, { 18711, 10, -4 }, { 1869, 10, -4 }, { 5538, 10, -4 } }, z { { 1827, 10, -4 }, { 827, 10, -4 }, { 2282, 10, -4 }, { -2407, 10, -4 }, { -1829, 10, -4 }, { 652, 10, -4 }, { -1307, 10, -4 }, { -31, 10, -3 }, { -323, 10, -4 }, { 1406, 10, -4 }, { -2556, 10, -4 }, { 2157, 10, -4 }, { -2811, 10, -4 }, { 141, 10, -4 }, { -1816, 10, -4 }, { -345, 10, -4 }, { 2146, 10, -4 }, { -2822, 10, -4 }, { -328, 10, -4 }, { 2846, 10, -4 }, { 2571, 10, -4 }, { 2938, 10, -4 }, { -4086, 10, -4 }, { 4156, 10, -4 }, { -5072, 10, -4 }, { -2789, 10, -4 }, { 4136, 10, -4 }, { -4836, 10, -4 }, { 3145, 10, -4 }, { -5521, 10, -4 }, { 12495, 10, -4 }, { 4754, 10, -4 }, { 10449, 10, -4 }, { -717, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043CBCB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 677449, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30519, 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 { "11089746 13 17489864951480678649", "11315181 36 17989210360653501489", "11524674 6 16702019794571568839", "11719270 70 18131349687680161878", "12107183 9 17763183540182259000", "12166972 35 18187086169601354852", "12236239 1 18412262860865927941", "12403259 415 17895182316474015460", "12616971 3 18272081734152988228", "13167372 99 18412829062189213929", "13288520 33 18412825785429321133", "13533116 47 17095793335629328594", "13862211 1 18412261752695936735", "14251764 18 18409728482986387656", "14251764 46 17846779598284055534", "14341114 176 18334017219782207116", "15183329 4 18201446864990358309", "15196674 1 18338517550759967893", "17834072 33 18341331179540642823", "18681886 176 18342733048808846816", "19489759 90 15985109609095552491", "200 152 18272650168916802593", "20281389 69 18335137600761991693", "20612939 158 18113905991882584940", "20645477 70 18410575068016401614", "21130935 74 18343300387966345066", "21150785 3 14201404876361083602", "21267235 1 18409454678214716626", "21315763 28 18410574003038156605", "220451 1 14923942362368792433", "22224240 67 11527940145931661078", "23035841 295 18408602556523985211", "23402539 116 18131064957339208629", "23522609 53 18193867957168775477", "23536379 177 18411419518404698241", "23559900 14 18340762757846755649", "29717793 49 18202849850950033412", "3004659 81 18335420166939522248", "335352 9 18410856568282563078", "34797466 226 17060065895286463436", "350125 39 18410855451601914020", "3545911 37 18410293605391400983", "4073 2 17968382358848727778", "4214541 1 18410855451586024821", "4340502 62 17022905644725025859", "4463277 17 18411138043670794913", "465052 167 18410295809548718838", "5104073 3 18339643450672170571", "542803 24 17531247283394632285", "59755656 215 18410014304027273774", "59755656 520 17530681030849309283", "7495541 125 17560798891636910904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41343, 10, -2 }, { 1756, 10, -2 }, { 17, 10, -1 }, { 64, 10, -2 }, { 654, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -92, 10, -2 }, { -105, 10, -2 }, { -91, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -71, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 895395, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 7, 6, 5, 8, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.36", "20 0.28", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.43", "4 -0.57", "5 -0.57", "6 0.04", "7 0.23", "8 0.33", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 6 7 8 rings", "6 6 7 10 11 14 15 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 21, 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 } } }