52934479 -OEChem-05072416403D 52 51 0 0 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 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -2.1520 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -1.5409 -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 2.3118 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 3.7371 -2.5257 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 2.0880 -0.9269 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 0 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 -6.0484 -0.0064 -0.1409 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 -1.4606 3.2928 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -1.5447 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -0.2515 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -1.9325 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 -3.2148 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 -2.5982 -0.3814 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 1.1212 -2.0841 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -0.8475 0.4983 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 -3.3169 0.3849 0.0764 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 2.1916 -3.8423 0.2695 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 -4.7521 -0.5751 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 3.0882 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 1.3722 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 3.9338 -3.1237 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 3.0127 -1.5203 H 1 0 0 0 0 0 0 0 0 0 0 0 2.7832 1.3332 -1.5913 H 1 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 1.6769 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 4.9056 -1.2446 -1.5788 H 1 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 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 -2.0878 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 18 1 0 0 0 0 1 52 1 0 0 0 0 2 18 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 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 18 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 13 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 15 2 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 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 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 19 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 4 40 2 41 2 45 2 46 2 M END > 52934479 > 1.4 > 1 25 45 42 71 4 24 15 50 2 51 9 33 3 17 64 72 55 93 19 85 90 38 57 20 59 31 54 49 47 73 26 88 30 56 7 10 86 60 41 83 36 28 70 39 14 40 68 67 94 13 84 91 62 69 75 8 23 92 48 53 18 6 80 32 22 43 74 52 44 82 89 12 61 78 16 79 21 87 35 46 11 66 63 77 65 29 37 76 81 5 27 58 34 > 16 1 -0.65 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 0.66 19 -0.29 2 -0.57 39 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 18 anion 5 10 11 13 14 17 hydrophobe > 20 > 0 > 0 > 2 > 0 > 4 > 1 > 1 > 0327B74F00000001 > 5.0711 > 25.429 > 10675989 125 18263927799220071612 12838862 33 18338221774412989372 14464042 87 18343304742893884392 14681490 219 18412260645064158701 14931854 50 18337685169646290820 15183329 4 18343588460249848205 15210252 30 18042407005554798996 17093844 170 18267019643371261288 21298829 104 18413392059508568888 21344244 78 17972573547472830482 3014063 31 18411699894028289840 338550 245 18335709295094903828 > 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 > 739.219 > 250.4 > 2 5 10 $$$$