PC-Compounds ::= { { id { id cid 54680905 }, 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, f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 13, 14, 14, 15, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 13, 17, 17, 17, 16, 31, 19, 10, 19, 27, 12, 15, 10, 11, 12, 13, 14, 17, 16, 15, 26, 18, 20, 21, 22, 20, 28, 23, 29, 24, 30, 25, 32, 25, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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 { { -10307, 10, -4 }, { 481, 10, -3 }, { -12662, 10, -4 }, { -12642, 10, -4 }, { -39759, 10, -4 }, { -53638, 10, -4 }, { -31013, 10, -4 }, { 13478, 10, -4 }, { -6814, 10, -4 }, { -20889, 10, -4 }, { 1, 10, -1 }, { 78, 10, -4 }, { -24219, 10, -4 }, { 14864, 10, -4 }, { 20382, 10, -4 }, { -37627, 10, -4 }, { -4794, 10, -4 }, { 34742, 10, -4 }, { -44399, 10, -4 }, { -47436, 10, -4 }, { 42364, 10, -4 }, { 40975, 10, -4 }, { 56221, 10, -4 }, { 5483, 10, -3 }, { 62453, 10, -4 }, { 21239, 10, -4 }, { -28479, 10, -4 }, { -579, 10, -2 }, { 37702, 10, -4 }, { 35207, 10, -4 }, { -49368, 10, -4 }, { 62156, 10, -4 }, { 59686, 10, -4 }, { 73241, 10, -4 } }, y { { 253, 10, -2 }, { -35505, 10, -4 }, { -28005, 10, -4 }, { -28834, 10, -4 }, { 33608, 10, -4 }, { -11932, 10, -4 }, { -7455, 10, -4 }, { 13377, 10, -4 }, { -32, 10, -3 }, { 2058, 10, -4 }, { -12054, 10, -4 }, { 11765, 10, -4 }, { 15443, 10, -4 }, { -10889, 10, -4 }, { 1786, 10, -4 }, { 20051, 10, -4 }, { -25841, 10, -4 }, { 3455, 10, -4 }, { -382, 10, -3 }, { 10881, 10, -4 }, { -2125, 10, -4 }, { 10644, 10, -4 }, { -517, 10, -4 }, { 12254, 10, -4 }, { 6673, 10, -4 }, { -19674, 10, -4 }, { -17266, 10, -4 }, { 13733, 10, -4 }, { -7715, 10, -4 }, { 15036, 10, -4 }, { 35132, 10, -4 }, { -4849, 10, -4 }, { 17845, 10, -4 }, { 7927, 10, -4 } }, z { { -943, 10, -4 }, { 1377, 10, -4 }, { 11926, 10, -4 }, { -9746, 10, -4 }, { -1343, 10, -4 }, { 365, 10, -4 }, { 24, 10, -3 }, { -467, 10, -4 }, { 23, 10, -4 }, { -94, 10, -4 }, { 474, 10, -4 }, { -422, 10, -4 }, { -608, 10, -4 }, { 441, 10, -4 }, { -32, 10, -4 }, { -815, 10, -4 }, { 998, 10, -4 }, { -95, 10, -4 }, { 73, 10, -4 }, { -492, 10, -4 }, { -10357, 10, -4 }, { 10103, 10, -4 }, { -10423, 10, -4 }, { 1004, 10, -3 }, { -223, 10, -4 }, { 838, 10, -4 }, { 617, 10, -4 }, { -629, 10, -4 }, { -18438, 10, -4 }, { 1821, 10, -3 }, { -1426, 10, -4 }, { -1842, 10, -3 }, { 17985, 10, -4 }, { -273, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425D4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 618746, 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 { 40743, 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 { "10319926 262 18268972329120053576", "10411042 1 17833833050979278883", "10675989 125 17251728076457878253", "1100329 8 18265331905268794585", "11488393 25 17487070963311857207", "11578080 2 17097764661378227999", "12011746 2 18409445908033825695", "12035758 1 18339651160354790075", "12236239 1 17603584136670499536", "12390115 104 18271254823989271465", "12403259 415 18201716258588406776", "12403814 3 17313096462550767772", "12838862 33 18338498804087856309", "13140716 1 18048033265986753843", "13402501 40 18272651264297298680", "13544592 145 18272941496991556734", "13862211 1 18409444825496565995", "14787075 74 18201994469242077833", "14790565 3 18409736157550419276", "15042514 8 18192997243144309603", "15131766 46 15793437369227185822", "15196674 1 18338516335305328628", "15927050 60 18410572873172848162", "16087824 20 18411134699068139013", "173720 79 18113890564117282530", "17980427 23 17530977864491738693", "19591789 44 18411417289121499133", "20028762 73 18128537261727992727", "20197701 30 18412259510860099942", "20510252 161 18271806800343371720", "21033648 29 18272358785419567848", "21236236 1 18411983550816738377", "21267235 1 18410300246075517805", "21279426 13 18269840813760469484", "22122407 14 15647060351908831740", "22182313 1 18268455510355913998", "22224240 67 18411424999379281585", "22393880 68 18196376922437968725", "23227448 37 18269833276035277836", "23366157 5 17681277663476221018", "23402539 116 18341888623351324100", "23557571 272 18343310275212876700", "23559900 14 17908414754162302611", "283562 15 18340488876688832881", "2916195 48 18273207617138937472", "3004659 81 18335989658745495854", "3178227 256 18264221347602286323", "350125 39 18409731789768950829", "3759504 43 18113341924694392962", "4073 2 18262237841964321826", "474229 33 18409728473858408851", "5104073 3 18264210210309067385", "5265222 85 18339653360232457758", "5283173 99 18343581863169421584", "5486654 2 18410857659273087573", "59755656 215 18411135823272942967", "59755656 520 18335696140052830742", "6138700 20 18267309716751224766", "9709674 26 18272653489337946804", "9981440 41 18260834765399169883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47482, 10, -2 }, { 1206, 10, -2 }, { 312, 10, -2 }, { 84, 10, -2 }, { 908, 10, -2 }, { 156, 10, -2 }, { -1, 10, -2 }, { -475, 10, -2 }, { 37, 10, -2 }, { -309, 10, -2 }, { -16, 10, -2 }, { 79, 10, -2 }, { 8, 10, -2 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1064985, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2546, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 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 { "32", "1 -0.08", "10 0.06", "11 -0.14", "12 0.3", "13 -0.01", "14 -0.15", "15 0.31", "16 0.12", "17 1.16", "19 0.62", "2 -0.34", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.45", "32 0.15", "33 0.15", "34 0.15", "4 -0.34", "5 -0.53", "6 -0.57", "7 -0.49", "8 -0.57" } }, { 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 { 2, 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 { "8", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 1 9 10 12 13 rings", "6 18 21 22 23 24 25 rings", "6 7 10 13 16 19 20 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 25, 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 9 } } }