70034218 -OEChem-04252410523D 87 90 0 1 0 0 0 0 0999 V2000 -3.7409 -2.3910 -4.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -0.1573 0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 -0.1985 -0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 3.1007 1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0368 3.2624 1.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 3.1115 2.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 3.7293 -0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 -2.5845 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -5.1339 1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 0.9160 0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 2.1930 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 0.2342 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 0.5103 -1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -1.2680 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2308 -0.2420 -2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0079 -2.0168 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 -1.7385 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 1.9147 1.3509 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4439 0.6406 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 1.4452 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 1.0873 0.0014 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2824 3.3310 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 3.3929 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 2.2126 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 1.2707 2.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -0.5196 0.4837 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6195 1.0687 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 -0.2623 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 3.0542 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 3.1452 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 4.6568 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 2.1805 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -1.9296 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 1.2869 -2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 -1.3179 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 0.2225 -3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -2.8948 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 -1.0770 -2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 -2.2514 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -4.1818 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 -3.5384 2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 -4.5037 2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 -3.3369 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -6.4236 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8148 0.6133 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 1.5848 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 0.2209 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -1.7127 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 -1.4438 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2653 -0.0761 -3.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1638 0.1604 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 -1.7166 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 -3.0935 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 -2.2357 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2959 -2.1679 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 2.3957 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 1.2570 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 2.5034 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 0.9709 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 3.6607 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 4.2420 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 0.4316 2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 1.9891 3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 0.8890 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 0.1225 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 3.9691 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 2.2035 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 5.5091 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9606 4.6652 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 4.8232 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7986 1.1963 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1650 2.2355 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 2.2353 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 2.2765 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4891 -2.3484 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 0.4271 -4.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -1.5106 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 4.0010 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 2.9975 3.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -3.7882 2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -5.4813 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -4.1016 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -3.8011 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.6554 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -7.0532 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 -6.8947 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -6.3872 2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 78 1 0 0 0 0 6 30 1 0 0 0 0 6 79 1 0 0 0 0 7 29 2 0 0 0 0 8 37 1 0 0 0 0 8 43 1 0 0 0 0 9 40 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 26 65 1 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 38 2 0 0 0 0 35 75 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 40 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 70034218 > 1.4 > 3 20 34 42 29 25 37 38 35 41 5 21 23 30 15 33 31 24 36 12 13 40 28 39 27 11 43 17 7 9 26 14 18 10 32 6 22 8 4 19 1 16 2 > 43 1 -0.18 10 -0.66 11 -0.48 12 0.3 18 0.36 19 0.57 2 -0.56 20 0.06 21 0.34 23 0.3 24 0.57 26 0.57 27 0.12 28 -0.14 29 0.66 3 -0.57 30 0.28 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.18 39 -0.15 4 -0.57 40 0.08 41 -0.15 42 -0.15 43 0.28 44 0.28 5 -0.65 6 -0.68 7 -0.57 74 0.15 75 0.15 76 0.15 77 0.15 78 0.5 79 0.4 8 -0.36 80 0.15 81 0.15 9 -0.36 > 14 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 22 31 32 hydrophobe 3 5 7 29 anion 6 12 13 14 15 16 17 rings 6 27 28 34 35 36 38 rings 6 33 37 39 40 41 42 rings 7 2 11 21 24 26 27 28 rings > 44 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 042CA32A00000003 > 160.7149 > 76.224 > 10190108 129 18335994104010163177 11285246 1 18267564953402861655 11445158 3 17169579396374781445 11991303 11 17822587026895537219 12633046 712 18334864896788780734 12788726 201 18054482936955628377 140371 6 18122614226405465340 14068700 686 17983007053869364232 15200665 1 18411703171104323985 15357212 105 18191331427220710068 15361156 5 18201165386505067100 15927050 60 18265339400498890483 16114785 44 18341614867174903073 19319366 153 18048889485081859383 23559900 14 17988352677613526696 3380486 145 17404566170943238233 4058900 60 17903371311632280921 4073 2 18411701015632296576 4409770 3 17753025466282324719 5080951 261 17459736198202139177 563151 248 18059862736229838901 563151 40 18338802196166432565 57527585 103 18190172567823703025 59755656 520 18187936010526866693 613672 6 17905042904408992530 6371380 46 18267027163616013728 > 850.45 13.51 7.43 3.15 20.44 6.83 2.29 -10.43 3.14 -6.02 -5.79 -2.9 1.8 1.33 > 1789.685 > 478 > 2 5 10 $$$$