6875148 -OEChem-04262422213D 51 53 0 0 0 0 0 0 0999 V2000 2.6844 0.9587 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 2.9712 0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 0.8675 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 0.3057 0.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -1.8082 0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0243 -2.6063 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 -1.6644 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7098 -3.7790 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3147 -1.8987 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 -0.9684 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 -1.4785 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 0.0935 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -0.0867 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -0.5967 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 1.6324 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 2.4929 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 1.9773 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 2.7820 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 3.8134 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 4.1025 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 4.6183 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 2.2447 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 -1.7591 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 -0.9713 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2316 -3.1202 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4677 -1.1448 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4225 -3.8373 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5915 -3.1407 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -3.0498 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 -3.4421 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5355 -4.4989 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -4.3075 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2219 -1.4871 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1565 -2.5997 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5653 -1.0740 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -1.0979 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -2.0125 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 0.4213 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -0.4547 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 0.9153 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 2.2683 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 0.9543 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 4.2265 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 4.7441 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 5.6460 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 0.2562 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -1.5337 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -3.6396 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 -0.0791 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 -4.9076 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5468 -3.6537 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 46 1 0 0 0 0 4 24 2 0 0 0 0 5 26 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 6875148 > 1 > 1 114 110 125 8 122 104 99 70 69 48 63 62 42 78 85 41 117 6 134 83 17 47 5 139 108 55 58 13 124 23 82 20 19 51 91 71 119 121 15 109 140 37 107 88 40 32 39 73 79 21 4 136 90 65 133 102 25 86 61 35 98 113 129 59 77 93 74 22 9 115 52 100 33 96 12 81 84 38 130 120 3 105 118 111 44 56 31 89 123 49 28 87 11 76 46 112 94 18 103 57 106 26 67 126 101 27 54 131 64 2 30 10 53 29 68 116 60 45 36 50 24 43 80 75 66 137 72 128 92 135 95 16 97 138 34 127 132 14 7 > 40 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.42 16 -0.14 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 0.09 24 0.3 25 -0.15 26 0.16 27 -0.15 28 0.16 3 -0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.51 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.06 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.14 7 -0.14 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 6 8 9 hydrophobe 6 16 17 18 19 20 21 rings 6 5 23 25 26 27 28 rings 6 7 10 11 12 13 14 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0068E80C00000001 > 85.9003 > 45.678 > 10050765 1 18411420644088251577 10100884 174 18260544512085033762 10254770 206 18412538838412204727 10319688 140 18192715772067096388 10411042 1 18410292527587257433 10622 236 18408604764126749477 11088757 655 18410006624989309930 11273773 46 18408597051430745623 11463208 1 17769665205149713830 11607047 403 18196081369503597408 117089 54 18410860966329736474 11756154 67 18411420600625693623 11761917 116 18411142437881612942 11761917 87 18116164436559745683 11828532 37 18043822089694087203 11963148 33 17981322614359537183 12107183 9 18342472448038456889 12166972 35 17967535709293977927 12643181 29 18337950070033274541 13165053 68 18339933594444642670 13248334 5 18049724323693582945 13690498 29 18113335289434293989 13911852 28 18268710687975221853 13974486 7 18338223955608510458 14344974 204 18267303124145795542 14429380 30 18409731759582425222 14664723 55 8646489660808873906 15152005 1 18341613732592367743 15152005 304 18338528516013350867 15467298 65 17407390812290021567 15510800 12 18131072593231944118 155225 6 9295021167114415759 15773216 30 18118127098579127220 15803439 3 16884953021570405861 16120349 21 18341902866454998849 16990366 60 18408600396408870570 16993089 31 17532383157350420875 17138139 8 18040997302745626480 17492 89 18339922727195993137 17686467 74 18341603816551084752 19303781 99 18339910606370802207 20165401 70 18055072318908670047 20691028 202 9367336029656444330 20775438 99 17903627832738134835 20843269 155 18336826399388258970 208703 8 18409724071306356178 21130935 74 18052822735587798619 21307412 95 18336817594858751269 21585483 132 17823688665192385578 22956985 138 18411695526522258512 23523788 1 18053634101326362256 23569914 152 18054193719313596087 23569914 2 13468469205789763139 255183 451 18336828683741570644 270888 7 9295291638031057297 2835820 82 18122343747468373911 32027 91 18341043129797456365 393628 194 9727625103579060491 406291 66 18409728469448170187 439807 62 18408044013460262671 5718773 13 18411417314928538059 6201460 15 17609481740638067714 6712543 237 16200436888195356791 7970288 3 18410291410763690323 > 549.55 23.51 6.55 0.93 2.8 3.82 0.17 -40.37 -1.39 4.2 0.02 -1.33 -0.24 -1.01 > 1177.302 > 303.1 > 2 5 10 $$$$