59507699 -OEChem-04252423503D 64 67 0 0 0 0 0 0 0999 V2000 1.6007 4.5941 0.5542 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3890 1.0753 -0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 0.8222 -0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 2.0221 0.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 2.8090 0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 1.8181 -0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -0.5793 -0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -4.2184 1.1006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -3.7097 -0.7869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -2.5781 1.9896 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -5.8347 0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 0.4166 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 1.2951 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8346 0.2456 -1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -0.9222 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 1.6340 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1556 -0.5103 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 -1.8595 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 2.5692 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 2.0028 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -0.3686 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5764 2.2488 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7423 0.0039 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 0.6804 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 3.9469 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 2.9961 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 1.6445 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 -0.6791 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 0.4082 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 -2.0280 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 -2.9576 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -2.4644 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -4.5228 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9262 0.9772 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 0.8086 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 2.2325 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 -0.2542 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 1.2399 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 -0.7278 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 -1.4496 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 0.7258 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 2.0930 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6058 -0.4780 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8639 -0.0645 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0170 -1.5631 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 -2.1445 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 -2.7782 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 -1.4078 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 2.9106 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 1.8213 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6500 -0.7735 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 -1.1481 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1343 3.0533 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 2.5508 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5683 0.2924 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4228 -0.8536 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0312 4.5858 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 3.6485 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 0.2482 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -1.8200 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -1.6127 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -3.2882 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -6.1105 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 -6.4822 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 26 2 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 58 1 0 0 0 0 6 24 1 0 0 0 0 6 27 2 0 0 0 0 7 24 2 0 0 0 0 7 28 1 0 0 0 0 8 31 2 0 0 0 0 8 33 1 0 0 0 0 9 32 1 0 0 0 0 9 33 2 0 0 0 0 10 31 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 33 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 60 1 0 0 0 0 M END > 59507699 > 1.2 > 1 93 104 103 101 114 121 91 98 124 80 76 75 120 55 117 105 74 126 115 48 33 61 12 84 45 118 56 10 127 96 89 94 39 78 100 81 119 68 109 31 108 102 111 51 123 17 69 36 116 54 28 77 97 113 62 86 49 50 125 71 106 83 41 87 37 79 90 59 122 95 112 70 88 52 38 30 26 57 3 92 46 73 24 11 67 72 14 85 58 99 82 65 53 60 27 23 42 40 35 44 107 110 16 21 64 20 63 43 25 18 47 15 32 66 4 5 8 13 29 6 34 7 9 19 22 2 > 34 1 -0.08 10 -0.9 11 -0.9 16 0.18 19 0.05 2 -0.56 20 0.37 21 0.37 22 0.28 23 0.28 24 0.72 25 -0.11 26 0.46 27 0.41 28 0.31 29 -0.15 3 -0.84 31 0.41 32 0.16 33 0.72 4 -0.57 5 -0.58 57 0.15 58 0.4 59 0.15 6 -0.62 60 0.15 61 0.4 62 0.4 63 0.4 64 0.4 7 -0.62 8 -0.62 9 -0.62 > 10.2 > 14 1 10 donor 1 11 donor 1 17 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 5 donor 3 4 5 26 cation 4 3 6 7 24 cation 4 8 9 11 33 cation 5 1 4 19 25 26 rings 5 12 13 14 15 16 hydrophobe 6 2 3 20 21 22 23 rings 6 6 7 24 27 28 29 rings 6 8 9 30 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 69 > 038C03F300000001 > 98.5406 > 71.067 > 10254770 206 18265314172135274930 10483366 6 18411984624927541848 10864689 126 18410295813980595802 11297010 23 18269536275380060165 11991303 11 17822286946442500447 12202916 173 18131072611208353054 12643181 29 18408605886120470232 13008946 113 17680424442891235149 13402501 40 18343304756395932380 1361 2 18411975832559982802 14251757 5 18409738357306137764 14725015 67 18197489641876325618 14790565 3 18338507643046447769 15183329 4 18413109437770510152 15320294 125 18042388181240713282 15351339 4 18267300924462384264 15890870 6 18408888400294975422 15927050 60 18412255164918328927 16628084 112 18191863427659745550 19301676 85 18341339911995912574 21133410 230 17971220190245298227 21307412 95 18342751732053773580 21781051 124 17968953005847422697 23559900 14 18268989955128473440 3004659 81 18335422366348516788 3383291 50 18340764935574496882 340366 18 18114743857780977820 4073 2 18194396934574353456 4394409 98 18261402117868045596 5265222 85 18335143106910390444 57307002 29 18189635976173950052 6138700 20 18342458123124986708 6371380 46 18411697699310778460 6679774 75 18189032274880455818 6700243 42 16693587364894232031 > 632.28 17.31 6.63 1.18 4.4 5.7 0.05 -6.52 9.08 1.46 -2.23 0.73 0.39 2.04 > 1322.764 > 361.5 > 2 5 10 $$$$