46944020 -OEChem-04252407083D 51 54 0 0 0 0 0 0 0999 V2000 -2.7744 2.0806 -2.2747 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -0.9821 1.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 1.6381 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 1.0555 -0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 -1.8583 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -1.3412 -0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 -3.5373 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -3.0868 -0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 -1.8719 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -2.3960 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -1.1165 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -0.0183 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 0.2948 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -2.0756 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2526 -0.7975 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -3.2191 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 1.7007 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -0.0909 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -1.4126 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -0.6830 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 0.6388 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 0.3426 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 2.5777 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 2.1439 1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 3.8980 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 3.4643 2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 4.3414 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 -2.9026 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -0.2938 3.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 2.9437 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 0.5632 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 0.7297 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -0.4331 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -3.9818 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 0.1437 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -2.2092 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -4.0279 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 1.4748 2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 4.5948 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 3.8096 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 5.3694 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6755 -3.8644 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 -0.6340 3.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.5216 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 0.7863 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 3.6286 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 3.2852 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 2.9510 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 -0.4380 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 0.5434 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3758 1.2369 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 46944020 > 1 > 1 9 3 8 6 5 4 7 2 10 > 42 1 -0.18 10 0.14 11 0.05 12 -0.18 13 -0.03 14 0.15 15 -0.15 16 0.08 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.06 5 -0.57 6 0.33 7 -0.57 8 -0.54 9 -0.2 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 7 10 cation 5 6 7 9 10 16 rings 6 11 18 19 20 21 22 rings 6 17 23 24 25 26 27 rings 6 6 10 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4F1400000001 > 124.8881 > 50.87 > 102385 1 18126008170299254223 10439779 11 18338790105575700608 10670039 82 18340219556680131398 11059845 2 18051389813790123146 11582403 64 15867705784917341517 12107183 9 18047180853135474098 12236239 1 18115020943744119246 12422481 6 17753603547584566320 12633257 1 17969222235645824396 12788726 201 18267878344181445103 12978246 48 18336275534887889273 13140716 1 18052256193971131307 13560911 43 17969496185581291264 13965767 371 17975405820389096552 14068700 675 18266177412741851229 14178342 30 18339359656513560435 14294032 229 18342187626722910353 14950920 106 16950861201581929552 15439362 3 17837497340934217348 19319366 153 17480854226664923441 20642791 105 18337659846065295977 21033648 29 17846488232751906722 21033650 10 18266764474958195870 21049683 271 17901955459305899927 21133410 38 17476632080023307013 21133410 90 18267004237149673533 2132832 1 18261098725245740508 21796203 349 17615161062146179443 21814621 53 16226316097936842531 22440779 20 13612795667744183469 22907989 373 18410847777043683885 235170 7 14979374180822097896 23558518 356 18264213517624464259 283562 15 18410857672717444467 350125 39 18409730689808293637 469060 322 18341345460913629123 474 4 17907579134220861561 5080951 261 16629657657377591846 5895379 119 18412271649070713596 6371009 1 18409440380221473117 6677587 24 16017421863813640781 7064713 232 18339354150787519216 7808743 9 18340775849218245176 9849439 229 17983014449275332689 9981440 41 18268419145221013347 > 601.41 12.21 5.21 1.83 11.24 1.3 0.71 2.41 1.97 -8.59 -0.16 1.57 1.49 -2.37 > 1316.001 > 329 > 2 5 10 $$$$