3033948 -OEChem-05072422593D 56 59 0 1 0 0 0 0 0999 V2000 -1.5847 0.4361 2.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.3908 2.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 -0.7670 -2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -2.8389 0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 2.1245 0.4181 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.0915 -0.9159 1.5096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 0.9455 -0.2713 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0969 0.8758 0.3028 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2409 -0.2585 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 2.3565 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 0.0640 -0.5777 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1791 1.3862 0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1826 3.1414 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 2.5281 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 0.0835 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 0.1389 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 1.8131 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 -0.9508 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 -1.0995 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 0.2438 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 3.0333 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5205 -1.8502 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -1.8798 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.4403 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3605 -0.6535 -2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -1.6923 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -2.0774 3.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 -1.3557 -2.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 1.1473 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -1.1305 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -0.4940 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 2.5475 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 2.6934 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 0.2110 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 1.2237 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 3.6124 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 3.9253 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 3.4152 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 2.8085 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 2.0099 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0261 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -1.5734 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 1.0426 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 3.9419 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 2.9096 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 3.2015 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9341 -2.6492 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 -2.2874 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -0.5480 -3.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6167 -2.3776 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 -1.5859 4.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -3.1200 3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 -2.0187 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.3160 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 -0.7818 -3.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 -2.3891 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 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 20 2 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 3033948 > 0.8 > 12 8 73 71 93 17 37 70 55 57 29 42 58 19 27 7 92 78 45 53 2 11 69 36 67 52 75 91 49 4 5 24 41 46 90 50 14 22 77 9 72 68 30 13 38 26 56 1 80 84 76 86 28 10 39 65 66 18 25 6 51 74 15 59 81 88 61 85 43 33 63 82 31 23 87 83 79 94 89 54 48 60 44 64 47 35 62 34 32 40 21 20 3 16 > 29 1 -0.57 11 0.14 13 0.27 14 0.27 15 -0.14 16 0.57 18 0.12 19 -0.12 2 -0.43 20 -0.15 22 -0.15 23 0.71 24 -0.07 25 -0.15 26 -0.15 27 0.28 28 0.28 3 -0.36 4 -0.57 42 0.37 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.55 7 0.27 8 0.2 > 6.4 > 10 1 1 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 10 13 rings 5 6 8 15 16 18 rings 6 15 18 20 22 25 26 rings 6 5 7 9 11 12 14 rings > 28 > 2 > 2 > 1 > 0 > 0 > 1 > 2 > 002E4B5C0000000C > 87.6074 > 50.924 > 10090160 65 18118118297636996020 11578080 2 17604973850437919244 12553582 1 18410859832853638947 12596599 1 17845102778838216898 12788726 201 18131351891488852217 13009979 54 17059513854238224462 13083527 12 18192402282656803896 13224815 77 18413392029227207932 13911987 19 17900831753067510405 14114206 34 18115604646541294956 14468879 13 14490485157525765451 17134984 74 17837747269941265687 17909252 39 17987818392181675094 192875 21 18117257191159212755 20645477 70 18411978104528974261 21315764 21 16226878918302623883 22393880 68 18408886217665365316 23557571 272 17630869535051220489 23559900 14 17632292311619003077 238 59 18040716991104016434 312423 11 17917725607525405484 4409770 3 14168424342244717089 463206 1 18194957676660818135 57527295 17 18041271106852723419 70251023 43 18342465815474373030 7970288 3 18131074844106927383 > 542.79 9.61 3.26 2.55 1.56 1.67 -0.6 -4.49 5.52 -2.07 -0.52 -1.46 -1.98 -0.83 > 1168.864 > 300.6 > 2 5 10 $$$$