34187899 -OEChem-03282411453D 39 40 0 0 0 0 0 0 0999 V2000 4.4177 -1.2157 -0.4049 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 2.7317 1.3995 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 0.8852 -1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 -0.9269 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -2.5403 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -1.9387 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 0.2629 0.4694 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -0.0459 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 0.5792 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 -0.3560 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 1.1996 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -0.9690 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 1.8248 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 2.1349 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -0.9318 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 -0.8768 -2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -0.0607 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 -1.9298 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 -0.1130 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4989 -1.9822 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 -1.0738 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 2.2489 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 3.0937 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 -1.3265 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 1.4645 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 1.0038 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 3.1053 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 -1.5845 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -1.0082 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 0.1444 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 -2.6425 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3026 0.5821 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 -2.7302 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3662 -1.1158 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 2.5727 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 2.3749 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 2.7781 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 2.9849 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 4.1501 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 14 27 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 19 2 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 34187899 > 0.8 > 1 20 39 36 50 27 44 37 18 7 41 47 15 11 40 6 24 19 34 29 35 28 31 52 5 30 13 51 26 22 4 43 21 49 10 16 45 32 14 3 9 48 8 2 23 46 12 25 33 38 17 42 > 30 1 1.2 10 -0.15 11 -0.15 12 0.09 13 0.19 14 -0.15 15 0.54 16 0.11 17 0.08 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.28 24 0.15 25 0.15 26 0.37 27 0.15 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 5 -0.65 6 -0.57 7 -0.55 8 -0.01 9 0.12 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 17 18 19 20 21 rings 6 8 9 10 11 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0209AA7B00000001 > 64.8039 > 35.54 > 10366900 7 18113898282184362043 10369192 42 17978224191205147452 12236239 1 15213014964411627211 12403259 226 18411131467954376561 12422481 6 16055774043958771557 12553582 1 18060144215475312126 12596602 18 15430329065238278311 12623949 98 17840043054093146023 12633257 1 17704077330121502863 13134695 92 17417804084641105616 13402501 40 18410853252921147207 14251757 17 18339355275862956210 14840074 17 16773800281777562420 14866123 147 17695638354855347914 15961568 22 17678175099841106844 17349148 13 16845297145822473535 17804303 29 18408324406221116239 17844677 252 18409173228912955225 20645477 70 18060703913974700078 21033648 29 18270384070861921553 21033650 10 17679607561812472462 221357 26 18412538799840875165 221490 88 18411978057696219096 22182313 1 18341315752340382224 2297311 6 18113625599047696047 23175994 123 18202286905048953569 23557571 272 18114175380230565085 23559900 14 18260542351013817253 268830 7 16702299104615255896 2838139 119 16773520972108356817 3004659 81 18114747032584709410 3298306 158 18410571743284966351 350125 39 18409732820634422249 46194498 28 18261395602439684388 5104073 3 18413102853432301736 5281201 14 18410572911605156892 5283173 99 18336257934892365632 59755656 215 18260542291317129599 6049 1 18409161142912011457 8863177 126 18192724551006837859 > 441.45 11.38 2.97 1.35 1.98 1.62 -0.38 -5.9 -1.35 -0.6 -0.07 0.56 0.48 2.68 > 924.937 > 252.4 > 2 5 10 $$$$