3082240 -OEChem-10221923413D 58 58 0 0 0 0 0 0 0999 V2000 0.8299 0.0704 -2.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 3.0738 1.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -2.4467 -0.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 -1.1739 -2.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 -0.3417 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 0.2654 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 0.3151 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 -0.3871 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 1.5799 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -0.1287 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8649 0.2609 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 1.3912 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 0.5037 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 2.2641 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 2.0237 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 1.6437 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 1.0593 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 0.4894 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1610 -0.3563 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 -1.0158 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -1.2569 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 0.9752 -2.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -1.3500 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -2.1533 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -2.8615 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -2.4441 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 -0.2739 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 -1.4197 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 1.3411 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 0.1706 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6254 -1.4586 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 -0.2926 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 0.1454 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8753 1.3364 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 1.7395 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 2.3268 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 3.3184 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 1.7017 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 0.6908 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4284 1.0258 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1970 -1.4274 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0194 0.1205 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2652 -0.2266 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -1.5668 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 -1.3390 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 1.7333 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 1.0863 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -0.0075 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 -0.8749 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -0.6914 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 3.2365 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -3.2005 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 -3.8607 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -2.3190 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -2.9780 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -3.5187 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -1.9339 3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 -2.1061 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 50 1 0 0 0 0 2 15 1 0 0 0 0 2 51 1 0 0 0 0 3 21 1 0 0 0 0 3 52 1 0 0 0 0 4 21 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 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 2 3 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > 3082240 > 1.2 > 1 12 20 70 39 18 38 68 62 60 19 69 24 28 8 44 31 50 26 73 53 23 15 32 34 35 17 55 13 74 11 51 3 43 63 67 25 48 14 5 47 40 59 52 22 54 37 45 2 30 46 57 9 66 27 4 21 49 61 72 10 16 6 33 56 29 76 64 71 36 42 7 41 58 65 75 > 28 1 -0.53 10 0.09 12 -0.15 13 0.08 14 0.28 15 0.08 16 -0.29 17 -0.28 18 0.14 2 -0.53 20 0.14 21 0.63 22 0.14 23 -0.29 24 -0.28 25 0.14 26 0.14 3 -0.65 35 0.15 38 0.15 4 -0.57 49 0.15 5 0.14 50 0.45 51 0.45 52 0.5 7 -0.14 9 -0.14 > 10 > 11 1 1 donor 1 19 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 24 25 26 hydrophobe 3 3 4 21 anion 4 17 18 20 23 hydrophobe 4 5 6 8 11 hydrophobe 6 7 9 10 12 13 15 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 25 > 002F080000000001 > 49.8451 > 55.884 > 12553582 1 18339348717801270832 12788726 201 18202294584577599344 13533116 47 18260268538464374353 13583140 156 18264498450143968905 14251757 17 16806430427835255046 17349148 13 17489586779481745453 20567600 75 17603861183635862831 21421861 104 18411980260723869398 23559900 14 17895194463221660241 345986 75 18267289963452423288 4072396 5 17847065488756412405 4340502 62 17968103044530535123 46194498 28 16443067218491710932 463206 1 18335980973498664714 59755656 215 16515678945015648809 6287921 2 18128529372194621446 8509985 295 18272370888800430913 > 511.59 13.83 2.82 1.82 24.51 0.72 -0.56 2.79 1.94 -3.44 0.87 -0.5 0.27 -1.65 > 1031.711 > 300.3 > 2 5 10 $$$$