56443803 -OEChem-04172420283D 47 50 0 0 0 0 0 0 0999 V2000 -1.9204 -2.8403 1.2217 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 3.1228 1.5374 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 2.3651 -0.5007 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 2.1934 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 0.8450 -0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 1.3093 1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 -0.1185 -0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -1.1676 0.2683 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -0.6785 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 -0.9087 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9944 -1.3481 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4980 0.4922 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0756 1.0048 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 -0.1123 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 1.0951 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -1.3137 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.1004 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 1.1010 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 -1.3078 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -0.0944 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 -0.7022 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 -1.2793 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -1.4135 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 0.5721 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7807 -1.4331 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -2.4586 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5082 1.1155 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0077 -0.8898 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 0.3845 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 2.5660 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -0.8671 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1624 -1.5802 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0371 -1.7740 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -2.0728 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 0.4793 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1380 1.1213 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 2.0612 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -2.2790 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 2.0530 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -2.2700 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -1.8690 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5157 -2.4263 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -3.1003 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8175 2.0991 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6797 -1.4587 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3284 0.8058 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 3.2602 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 13 2 0 0 0 0 5 20 2 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 22 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 56443803 > 1 > 2 12 32 15 31 41 34 11 24 14 40 10 8 36 37 42 23 25 5 20 30 9 13 35 19 27 26 7 1 43 16 33 4 39 38 29 3 28 6 17 21 18 22 > 39 1 -0.08 11 0.3 12 0.06 13 0.57 14 0.12 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.34 20 0.54 21 0.05 22 0.17 23 0.44 24 0.08 25 -0.15 26 -0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.96 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.36 7 -0.48 8 -0.49 9 -0.57 > 7.8 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 9 22 23 26 rings 5 7 10 11 12 13 rings 6 14 15 16 17 18 19 rings 6 21 24 25 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 035D439B00000002 > 90.631 > 40.598 > 100830 39 18408323259280569652 10580692 12 18409730643434351226 10670039 82 18410569570526607385 10835480 77 18263081171145081880 11007060 377 18260554394054636409 11315181 36 18408605885698522491 11719270 70 18201719553403550158 12082328 90 15769500850202143281 12104220 1 18335416851003626861 13885169 127 18412263922366519170 13947920 75 18259982673746270273 14251764 18 18409448085714120086 15021287 119 16660652860030481244 15131766 46 15070908687322757366 15183329 4 18260545615500348274 15419008 47 16988555797250088128 15461852 350 17846498170520538566 17093844 174 17822010951685719699 21130935 74 18260830440963506914 21150785 3 16988843890781800998 21236236 1 18411420596299291949 21315763 28 18341894100078256358 21792934 111 18340194260024494768 23522609 53 17750825227999363276 23559900 14 18337668749316612593 335352 9 18187364350237604414 4017518 198 17917716812235166390 4073 2 17968100884526196754 4144715 1 17461731876467905920 4339292 15 16486397915835069319 5104073 3 18335413579082202384 6009941 240 17385445444392240603 6328613 192 18260553367763297596 > 574.14 25.4 2.63 0.98 28.87 0.52 0.09 3.56 -3.27 -2.55 1 -1.45 0.01 -0.82 > 1243.784 > 317.9 > 2 5 10 $$$$