1930867 -OEChem-03292405053D 42 44 0 0 0 0 0 0 0999 V2000 -3.7204 1.6020 -0.4770 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 2.1750 -1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -1.1244 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 -2.1299 -0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 0.7598 0.4214 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 0.0180 -0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 -1.6086 0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 -3.0435 0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 0.8790 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 1.0820 1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.2742 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 0.3718 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 1.4128 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 -0.8773 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 -0.8327 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 0.5961 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 0.4544 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 1.0511 2.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 1.5222 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 0.6186 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 -2.0275 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2596 0.9261 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 1.0370 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -0.7645 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.0731 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 -1.2989 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 1.7134 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 0.6988 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 -0.4269 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 1.2908 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 0.0587 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 1.2920 3.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 1.7847 2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 2.5406 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 -1.8102 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -2.8241 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7307 -2.4118 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4215 0.5746 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0725 0.5418 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 2.0181 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.2603 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 -2.5657 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 23 2 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 6 41 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 42 1 0 0 0 0 8 25 3 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 1930867 > 0.6 > 3 4 1 2 > 30 1 -0.08 10 -0.33 11 -0.05 12 -0.04 13 -0.15 14 0.02 15 -0.18 16 0.18 17 -0.14 18 0.18 19 -0.1 2 -0.57 20 0.03 21 0.18 22 0.18 23 0.62 24 0.62 25 0.54 26 0.69 27 0.15 3 -0.57 34 0.15 4 -0.57 41 0.37 42 0.37 5 0.38 6 -0.49 7 -0.49 8 -0.56 9 -0.33 > 2.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 1 8 acceptor 5 1 12 14 15 17 rings 5 5 9 10 11 13 rings 6 6 7 20 23 24 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 001D767300000003 > 75.8413 > 50.787 > 10366900 7 17346602984317246098 105312 117 14634870851189426625 10670039 82 13624084241566701654 107951 10 17385723595660766083 10835480 77 18339917220589029220 11315181 36 18131354107164053192 11796584 16 18343300366723143079 12011746 2 18343578512815537999 12236239 1 18130790023566300756 12363563 72 17132119073681117561 12788726 201 17846225435939353881 12969540 114 15140957357557219897 13782708 43 17915731180376711127 13862211 1 16773791502664325909 14028597 1 17916880019603557915 14251740 79 18412263922282110499 14910302 57 18335126609676710084 15183329 4 18261387815542358285 15196674 1 18408321111664871055 16752209 62 17418097594010502249 17349148 13 17703798024061175597 1813 80 15554450712373478136 18222031 100 16200147720562874889 18681886 176 18341607119212032746 19784866 240 18342460296710364444 200 152 18343301453096635008 20028762 73 18342736266136042742 22393880 68 18187077364791316506 23522609 53 17984733201214875801 23559900 14 18341884247212614257 2838139 119 11241971498904460122 3004659 81 18335134272378270842 312425 54 13254805650458356079 314173 85 16056881338373295089 3633792 109 18338792304577408981 392239 28 11455596756116548375 404807 14 17616817626135612751 439807 62 18339359781838174287 46194498 28 17459748314267620229 465052 167 17846499274421767317 5104073 3 17203612596462474153 633830 44 16371010758177799812 7226269 152 17560805360670451705 9709674 26 18266171923836917427 > 501.39 13.19 2.41 1.57 4.93 1.35 -0.82 4.15 5.79 0.03 -0.28 -0.9 -0.8 -0.37 > 1085.023 > 278 > 2 5 10 $$$$