70674796 -OEChem-04182422553D 52 51 0 1 0 0 0 0 0999 V2000 -7.1638 -0.1941 -0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 0.7625 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 -1.3130 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -2.1521 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -1.5408 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 -1.9047 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 -0.6704 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -2.7875 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9159 -0.8504 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 2.2798 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 2.6178 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 2.0880 -0.9269 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7371 -2.5257 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 2.8880 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.6046 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -0.7217 -0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6663 1.7771 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 0.5654 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0484 -0.0064 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 3.2928 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -1.5446 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -0.2515 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 -1.9326 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -3.2148 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 -2.5981 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 -1.3064 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -2.0840 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -0.8475 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 0.3849 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 -0.9137 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -3.8423 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -2.6741 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -0.5750 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2269 -1.9002 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 3.0882 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 1.3721 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 1.7935 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 3.5026 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 1.3332 -1.5914 H 1 0 0 0 0 0 0 0 0 0 0 0 3.2024 3.0127 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -3.1237 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 3.6836 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 1.9901 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 -1.5203 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 -0.5500 -0.9409 H 1 0 0 0 0 0 0 0 0 0 0 0 4.9056 -1.2446 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 2.6428 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3041 0.5062 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 4.2188 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 3.4566 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 2.5126 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9137 0.3538 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 19 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M ISO 2 39 2 45 2 M END > 70674796 > 1.4 > 1 34 31 28 56 99 14 52 27 53 54 8 23 4 79 21 104 78 19 20 77 70 35 111 84 13 82 57 60 3 9 63 50 10 17 39 16 37 46 97 88 47 66 2 41 32 81 103 51 96 69 71 61 108 6 106 91 68 29 90 55 83 12 76 75 43 59 64 95 107 18 26 15 65 7 93 36 109 80 73 49 102 89 113 44 112 94 87 48 62 85 25 40 24 67 42 100 86 5 11 105 110 98 58 92 101 45 74 38 22 72 33 30 > 16 1 -0.65 12 0.14 13 -0.29 15 -0.29 16 0.28 17 -0.29 18 -0.29 19 0.66 2 -0.57 41 0.15 44 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 > 14 > 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 19 anion 5 10 11 12 14 17 hydrophobe > 20 > 0 > 2 > 2 > 0 > 2 > 1 > 1 > 0436696C00000001 > 5.0709 > 25.429 > 10675989 125 18263927799220071612 12838862 33 18338221774418264132 14464042 87 18343304742893884392 14681490 219 18412260645069439949 14931854 50 18337685169646290820 15183329 4 18343588460249848205 15210252 30 18042407005554798996 17093844 170 18267019643371261288 21298829 104 18413392059508568888 21344244 78 17972573547472830482 3014063 31 18411699894028289840 338550 245 18335990770071614484 > 399.85 14.71 4.22 0.96 22.08 2.02 -0.02 -1.59 3.19 -3.43 -0.95 -0.11 0.18 -1.73 > 739.218 > 250.4 > 2 5 10 $$$$