70236891 -OEChem-04242400513D 82 86 0 1 0 0 0 0 0999 V2000 1.8316 -3.8939 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 0.9845 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -1.7415 1.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 1.3778 -1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 1.1688 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4111 -1.4277 0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -1.1857 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 3.6233 1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 -2.1166 0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.5687 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 -3.5321 0.5621 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9224 -3.7329 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -4.3240 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 -1.6112 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -0.1553 0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5058 -1.3883 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -0.2316 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -3.2554 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -2.9240 2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -5.2230 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2257 0.7378 0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9447 -2.5301 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 0.2671 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4584 0.7236 0.8696 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0690 1.3205 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 2.3999 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2512 1.5305 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.1909 -2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4404 1.7915 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 1.1201 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -2.0878 -2.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 2.0783 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -0.7278 -2.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -0.7151 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 2.2279 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 -0.2506 -4.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 3.1643 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 3.4633 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 4.3998 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 4.5493 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 0.9913 2.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 3.3753 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -3.8798 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 -5.3986 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 -4.2068 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -0.4550 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -3.8640 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 -2.1824 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -3.4096 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -3.2039 3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -1.8448 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 -3.1108 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -5.6323 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -5.8285 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -5.3689 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 0.2533 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 0.8452 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -0.6156 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9940 0.7411 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 2.2924 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 0.6756 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 3.3925 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5035 2.5267 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5349 2.4937 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1821 1.0146 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 1.2438 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 0.8504 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9980 2.4638 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -2.8099 -3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 0.7169 -4.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 -0.9498 -4.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 -0.1448 -3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 3.0705 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 5.2448 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 5.5147 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 -2.3703 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0351 3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.1614 3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 1.6753 3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0284 3.5331 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 4.0689 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2004 2.3419 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 30 2 0 0 0 0 5 35 1 0 0 0 0 5 41 1 0 0 0 0 6 34 1 0 0 0 0 6 76 1 0 0 0 0 7 34 2 0 0 0 0 8 38 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 46 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 32 1 0 0 0 0 21 56 1 0 0 0 0 22 31 2 0 0 0 0 23 30 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 34 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 33 2 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 31 33 1 0 0 0 0 31 69 1 0 0 0 0 32 35 2 0 0 0 0 32 37 1 0 0 0 0 33 36 1 0 0 0 0 35 38 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 M END > 70236891 > 1.2 > 1 11 42 58 15 12 33 40 56 20 62 53 19 35 30 39 18 47 36 51 16 54 49 38 52 63 45 60 55 31 9 29 43 8 57 59 25 44 14 61 21 23 48 34 22 46 3 50 27 28 24 37 41 13 17 26 7 2 32 10 5 6 4 > 42 1 -0.36 10 -0.66 11 0.3 13 0.28 14 0.12 15 0.34 16 0.57 17 -0.14 2 -0.56 21 0.57 22 0.08 23 0.06 24 0.06 25 0.3 26 0.3 28 -0.15 3 -0.57 30 0.57 31 -0.15 32 -0.14 33 -0.14 34 0.66 35 0.08 36 0.14 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 0.28 5 -0.36 6 -0.65 66 0.15 69 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.5 8 -0.36 9 -0.48 > 10.4 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 34 anion 4 12 18 19 20 hydrophobe 6 1 9 11 13 14 22 rings 6 10 24 25 26 27 29 rings 6 14 17 22 28 31 33 rings 6 32 35 37 38 39 40 rings 7 2 9 14 15 16 17 21 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 042FBADB00000001 > 170.2457 > 76.244 > 10074138 170 17617081947007136297 10169797 241 18336845134141840235 10305334 12 18266443490962107424 10721379 63 18340210674255213873 11093857 51 17823441390258485407 11399939 17 16950282948475312763 11763715 3 17618513077766552306 12788726 201 17184490719440306618 131258 43 17555748611889154950 14150023 79 18410569600164305188 15082195 135 17676493826851045221 15439362 3 18270120236102463428 15775530 1 17836115589931118662 15968369 26 17894911815449696235 21716022 299 14979136678089686716 22149856 69 18198085723618815161 23559900 14 18117831106923334697 376196 1 17915450817094961760 5109719 28 18337963410676515097 513532 50 18270961237236077190 59444896 2 17697555027414593398 6376802 137 17540530219624091522 6669772 16 18272373100260169981 > 807.42 13.75 6.72 2.73 34.83 1.77 -1.67 -9.94 0.95 -10.4 2.34 -4.2 1.44 2.55 > 1743.394 > 438 > 2 5 10 $$$$