4971 -OEChem-04192418513D 76 80 0 0 0 0 0 0 0999 V2000 7.1385 2.7050 -0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 -3.2503 -2.9408 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 2.1599 1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 -3.4886 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 1.9272 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -1.1180 0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.5170 0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -1.3404 0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 2.3377 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -2.6167 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 1.2058 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 3.3517 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -1.2639 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -3.5020 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 2.8720 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -2.6087 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 3.1577 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -0.6924 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -2.4592 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 1.7074 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 2.2748 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 -2.9072 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -0.1348 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 3.7530 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 -1.9053 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 2.8451 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 -2.9601 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 3.6329 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -3.2035 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 0.5263 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 4.7807 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 2.5394 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 -2.9257 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -4.9791 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 5.1012 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 -1.8735 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 3.0491 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 -4.3097 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 2.4348 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 -3.2588 -1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 2.1311 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -5.2115 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 1.3129 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 3.0159 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 -3.8863 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 -2.2066 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 -0.1671 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 4.7057 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -4.2667 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 1.2921 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -0.5315 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 0.6383 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 5.1008 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 4.9486 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 5.4274 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 3.5474 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 1.8113 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 -3.6772 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -1.9441 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 -5.3942 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -5.3061 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -5.4128 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 5.8188 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 5.0997 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 5.4627 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 -1.5506 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 -1.1876 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7014 -2.8571 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 4.0826 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4411 -4.5822 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0854 2.4544 -2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 1.0737 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9394 -6.2155 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -4.9765 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0834 2.6451 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 -3.4560 -3.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 75 1 0 0 0 0 2 40 1 0 0 0 0 2 76 1 0 0 0 0 3 39 2 0 0 0 0 4 40 2 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 51 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 23 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 28 2 0 0 0 0 16 29 1 0 0 0 0 17 24 2 0 0 0 0 17 28 1 0 0 0 0 18 25 1 0 0 0 0 18 30 2 0 0 0 0 19 27 1 0 0 0 0 19 29 2 0 0 0 0 20 26 2 0 0 0 0 20 30 1 0 0 0 0 21 32 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 33 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 39 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 40 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 41 2 0 0 0 0 37 69 1 0 0 0 0 38 42 2 0 0 0 0 38 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > 4971 > 1 > 1 4 9 8 6 7 2 5 3 > 55 1 -0.65 10 -0.14 11 0.42 12 -0.14 13 0.17 14 -0.12 15 0.17 16 0.42 17 -0.2 18 0.1 19 0.1 2 -0.65 20 -0.2 21 0.14 22 0.14 23 -0.14 24 -0.18 25 -0.14 26 -0.05 28 -0.11 29 -0.14 3 -0.57 30 -0.11 31 0.14 32 0.06 33 0.06 34 0.14 35 0.18 36 0.14 37 -0.1 38 -0.15 39 0.66 4 -0.57 40 0.66 41 -0.3 42 -0.3 47 0.15 48 0.15 49 0.15 5 0.03 50 0.27 51 0.4 52 0.15 6 -0.6 69 0.15 7 -0.62 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.5 8 -0.62 9 -0.12 > 8 > 18 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 41 hydrophobe 1 42 hydrophobe 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 3 1 3 39 anion 3 2 4 40 anion 5 5 17 20 24 26 rings 5 6 18 19 25 27 rings 5 7 9 11 12 15 rings 5 8 10 13 14 16 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0000136B00000001 > 113.2274 > 91.467 > 10190206 1 17837227974003681670 11204353 107 18411981321871663070 11227688 84 18272077340465287277 11513181 2 18200582696201270198 12645989 146 17836087049689112414 14117953 113 18193272117098521597 14415360 78 17829314801318578837 14725015 67 17975403930735511203 14747282 125 18270417013720271431 15320467 1 18265329685113451249 15400415 2 18120079603191075997 15950262 2 15216139600569668141 15968369 26 18269254804497563256 16112460 7 18271817761242498769 20028762 73 17839462528964120378 20609170 92 18407757040677506604 20775438 99 18125412290218664175 21033648 144 18411981399492219519 21792965 2 18335686231985395930 22311459 1 18194965377705692746 25223398 141 18115581702694767268 4403749 210 18121193618807126224 50150288 127 16844182142828248609 5171179 24 18413392037791061314 5265222 85 17979079602809049044 5776283 40 18263933124382620565 > 820.94 15.1 9.26 1.44 10 1.8 0.92 0.13 4.37 -1.32 0.9 0.8 -0.04 7.12 > 1798.142 > 447.4 > 2 5 10 $$$$