70898694 -OEChem-04262404033D 43 43 0 1 0 0 0 0 0999 V2000 -1.9007 -1.6131 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 1.3448 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 0.2228 -1.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 -0.8470 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -1.0988 -0.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 1.7508 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -0.7423 0.4106 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2123 0.3898 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 0.8763 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 -1.5496 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -0.3590 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 2.5481 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 2.5029 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -0.6827 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 -1.3064 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 0.5034 1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1469 2.0378 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 -0.9356 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 -0.7414 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 -1.2474 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -1.0533 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 1.5888 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -0.2844 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 -1.7348 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 -2.5191 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 2.7126 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 3.5247 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 2.0177 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 2.7306 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 3.4482 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4837 1.9068 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3901 -0.3435 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 0.2257 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 1.3361 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 1.8224 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 2.2808 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 2.9445 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -0.9106 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -0.5439 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.4625 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -1.0967 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 0.6633 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3165 -1.3984 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 42 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 43 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 70898694 > 1 > 1 77 38 45 70 27 60 12 51 52 21 47 71 31 28 49 16 53 11 25 40 64 63 9 4 56 65 41 81 69 37 36 76 67 26 5 17 55 68 84 48 34 62 2 42 8 20 61 44 15 79 72 24 73 46 57 54 80 78 75 66 14 29 74 35 82 59 10 6 18 13 30 50 43 39 7 19 3 32 22 83 33 23 58 > 23 1 -0.36 10 0.28 11 0.42 14 0.09 15 0.08 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.57 6 0.06 7 0.34 8 0.45 9 0.34 > 7 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 3 6 12 13 hydrophobe 3 9 16 17 hydrophobe 6 14 15 18 19 20 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0439D40600000001 > 59.2344 > 50.762 > 10498660 4 18341887438336359205 10646746 165 18409731725222433612 10670039 82 18336559261160439948 11595378 159 17967246507607901648 11796584 16 8862673390682882244 12403259 415 18342468027609351254 12403814 3 18201724006899117599 12507560 40 18408046199419372126 12596602 18 17240482563169412856 12616971 3 16056608625056242518 12644460 14 14924235966755120830 12670546 177 16845281774218625316 12788726 201 17100332321440256554 12892183 10 18113617902134089842 12969540 114 16773790429085654920 13583140 156 18040980865262420074 13675066 3 18186804681713140886 13764800 53 18264781961109283347 13965767 371 17315914356619043693 14178342 30 17458631081931970819 14251764 30 12102692343118361877 14251764 38 18410571811914681244 14252887 29 14562797868890305730 14787075 74 17898011484393450475 15209294 21 17967807245658388102 15238133 3 18334007299257300440 15880784 105 15864342580226121008 17349148 13 16153714270769566787 17834072 32 18270679758159824761 18186145 218 17846788420548048766 193927 3 12685361921502894730 20645477 56 18272937158241572910 20832881 197 18118406138441249482 20871999 31 12103842371533566505 21033648 144 17560232652202842080 21033648 29 18341889701657225192 21652331 79 18339926016597018905 21864079 5 18341323422829719085 22182937 141 18270691840092869377 23227448 37 18343578573050419269 23557571 272 18336844030049751975 23559900 14 18341612547834650742 27216 239 18409731751350933475 2838139 119 18201709709180102456 341906 21 18333452036530227148 3472631 163 18126840509280670597 392239 28 18114753753696058915 5081480 168 16986065334757229212 5104073 3 17894628115257972714 5281201 14 18202009815328771774 633830 44 18409442562312623486 90127 26 18410578374893176078 9981440 41 18337099065476866115 > 402.82 10.85 2.38 1.5 3.19 1.49 0.15 4.49 2 -1.87 0.07 -0.16 -0.4 1.53 > 821.692 > 234.7 > 2 5 10 $$$$