46948044 -OEChem-04192423253D 64 67 0 0 0 0 0 0 0999 V2000 -2.8289 -2.2888 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 -0.2132 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -2.2026 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 -0.8860 1.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -1.3874 0.4425 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 0.3835 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 1.3466 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 1.0921 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2761 2.6060 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 2.3519 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 3.3027 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6358 -0.8422 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -1.8665 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 -2.6274 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -1.8730 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -1.3635 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -0.5672 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -3.6048 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 -3.2096 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -3.9136 -1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 0.5119 2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -0.2329 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 -2.6140 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 0.2765 3.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 1.0159 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 1.0107 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 2.2020 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 3.3778 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 2.1917 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 3.3830 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 4.6404 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 0.0651 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 0.8471 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 1.6322 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 1.3596 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 0.4437 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0369 3.2960 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 2.3402 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 2.0723 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 2.8645 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 4.1608 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 3.6958 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 -0.5521 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2477 -1.3024 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 -1.4702 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 -2.7387 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -4.1987 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -3.3949 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -4.7029 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 1.4636 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.6153 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -2.3152 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -3.3608 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -3.0063 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -0.6623 4.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 1.0941 4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 0.2259 3.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 0.1000 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 2.2187 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 2.1742 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 4.3006 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 4.7907 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 5.5036 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 4.6154 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 22 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 15 2 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 46948044 > 1.2 > 1 9 50 33 80 2 72 68 110 25 56 78 85 37 15 81 101 48 26 66 40 21 59 90 65 93 107 111 14 45 46 31 20 16 42 19 75 24 69 77 32 84 44 10 70 82 47 88 36 106 22 13 6 60 104 105 76 54 38 28 53 61 102 98 4 108 83 55 92 79 51 5 11 71 74 49 58 41 62 43 29 3 97 35 89 52 63 109 95 67 17 94 18 87 30 23 12 64 86 103 73 91 34 57 27 39 99 96 100 7 8 > 30 1 -0.36 13 0.28 14 0.12 15 0.14 16 -0.09 17 0.05 18 -0.15 19 -0.18 2 -0.57 20 -0.15 21 0.18 22 0.54 23 0.3 25 0.09 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 0.33 30 -0.15 31 0.14 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.42 58 0.15 59 0.15 60 0.15 61 0.15 > 9.2 > 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 3 3 4 15 cation 5 3 4 15 16 17 rings 6 25 26 27 28 29 30 rings 6 3 14 15 18 19 20 rings 6 6 7 8 9 10 11 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02CC5ECC00000001 > 88.9412 > 40.711 > 11513181 2 18200881776201409318 11578080 2 17987508389858325616 12107698 1 18186802517360698139 12422481 6 17977361868834485370 12788726 201 17400092262140357957 12978246 48 18410014342766258293 13122387 1 18049441440061668189 13617811 41 17261295416440989311 13761468 95 15227980734900080468 14117953 113 17905883683027629677 15001296 14 18190458449589729885 15297060 5 18060143093855598801 17921350 177 17391053864374625261 19930381 70 14447970813618360583 20567600 299 18340207371341460657 20764821 26 17113819051351962477 3388396 114 18053089920422598701 5081480 168 17340443369992000007 5895379 119 18340202015812362328 6287921 2 18340770334680515061 9981440 41 17035288623818758152 > 611.28 8.3 5.8 1.99 5.32 1.09 -1.65 2.96 -0.48 -0.25 3 -0.59 0.39 -1.92 > 1304.13 > 339.2 > 2 5 10 $$$$