53477500 -OEChem-03292400543D 56 56 0 1 0 0 0 0 0999 V2000 -6.3229 -1.6554 0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.6158 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 -0.9765 1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 1.1805 -2.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -0.4208 0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0068 -1.6621 0.7618 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1623 0.6508 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 -2.2977 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 1.5067 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -1.9393 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 2.6078 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9117 3.1325 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 -2.5959 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 3.2668 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -2.2308 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 1.9256 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -0.3127 0.7551 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8944 -2.8923 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 0.6376 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -1.3727 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 1.6942 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 -2.6089 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 -1.5751 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 1.8379 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6674 0.9612 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9967 1.5228 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2606 -0.0751 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 -1.7277 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8606 1.2599 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7933 0.2084 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 -3.1252 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8432 1.1988 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -1.1151 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 3.1645 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 2.5237 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3631 4.1249 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -3.4200 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 3.7231 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 3.9264 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 -1.4057 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 0.2653 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 0.0557 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 1.1499 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -3.7142 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -2.0052 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 2.3841 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -3.2236 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 -0.9392 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0951 2.6437 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -0.0771 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5879 0.9194 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.7422 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1116 -1.5279 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3985 2.5393 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7498 0.8980 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 1.5510 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 16 1 0 0 0 0 2 52 1 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 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 10 2 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 53477500 > 1.2 > 1 79 93 29 51 2 54 24 44 71 61 75 25 98 3 33 48 68 22 81 62 89 77 70 99 95 27 38 6 42 14 55 86 88 69 30 67 39 53 35 90 34 96 50 73 76 23 40 83 56 41 5 85 52 65 60 87 37 72 15 92 12 80 32 28 64 78 82 21 49 47 57 7 19 66 94 31 74 59 63 45 16 20 43 91 97 8 9 17 26 36 11 84 46 13 10 58 18 4 > 41 1 -0.3 10 -0.15 11 -0.29 12 0.14 13 -0.15 14 0.06 15 -0.15 16 0.66 17 0.42 18 -0.15 19 0.14 2 -0.65 20 -0.29 21 -0.29 22 -0.15 23 -0.15 24 -0.29 25 0.14 27 0.1 28 0.1 3 -0.68 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.05 52 0.5 53 0.4 6 0.09 7 0.23 8 -0.19 9 -0.29 > 13.6 > 7 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 3 2 4 16 anion > 26 > 3 > 0 > 6 > 0 > 0 > 1 > 1 > 0330007C00000001 > 25.2164 > 35.58 > 10369192 42 17917714612625503167 10625338 131 18413100659621891520 10883706 163 18335136522619523685 10930396 42 17603309250632641793 13111901 25 18041287651199182268 14951699 99 18408323281177288878 15604295 49 18127686248945737296 20058555 10 18343021064693766697 21302155 148 18409170986839670204 21585482 111 18411421674484101152 444769 64 9223235174160281551 445580 44 16805892784567886759 5104073 3 18041548158187718938 > 511.59 25.44 4.32 1.42 49.86 0.34 -0.18 17.3 4.44 -4.37 -0.88 -0.52 0.7 0.61 > 998.616 > 305.3 > 2 5 10 $$$$