8636282 -OEChem-04232417073D 52 54 0 1 0 0 0 0 0999 V2000 -6.5418 -3.2344 -0.6365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 1.8555 -1.0152 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 -2.2830 0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 1.9123 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -0.6119 -0.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 0.1901 -0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 2.0146 0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9496 1.4584 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 0.7102 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 2.6140 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -0.2747 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 1.3775 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 0.2483 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 0.3258 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.4982 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 0.6822 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -0.4814 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 2.3966 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 -0.5124 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.5627 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 -1.9433 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 -0.1982 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -0.7066 2.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3726 -0.5375 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 -1.7012 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 0.3394 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7767 -1.7293 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -2.9718 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 2.7394 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 2.8284 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2684 2.1595 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 0.4721 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 1.9622 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 3.5939 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 2.7484 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 0.8033 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 1.3532 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2279 1.6034 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -0.4959 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 3.4000 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 -0.9330 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3709 0.9799 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 -0.3728 -2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -1.5081 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.4119 3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 -1.1077 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4845 0.5833 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3204 -0.5442 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 -2.6219 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -2.5641 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -3.4259 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -3.7538 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 15 23 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 24 1 0 0 0 0 16 38 1 0 0 0 0 17 25 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 26 1 0 0 0 0 20 42 1 0 0 0 0 21 28 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 47 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 8636282 > 1 > 1 26 102 82 117 92 167 118 148 18 90 163 76 63 85 127 71 123 101 108 2 35 94 103 67 115 11 48 104 32 98 69 157 168 72 96 15 139 47 50 9 19 55 155 77 34 49 112 119 86 107 88 65 5 170 137 136 39 20 160 116 121 122 162 25 129 106 80 61 70 124 53 38 81 51 66 153 149 151 40 145 31 114 109 99 93 54 14 78 73 75 147 89 16 45 52 169 44 83 159 131 91 60 97 156 140 12 27 158 110 132 58 125 133 21 30 138 56 62 150 144 42 29 22 141 57 120 23 28 79 130 165 164 105 59 166 126 74 134 154 17 146 4 6 33 10 8 95 100 87 84 113 13 111 41 152 68 37 135 43 161 142 128 46 64 7 24 143 36 3 > 36 1 -0.18 11 0.12 12 0.05 13 -0.14 14 0.44 15 0.14 16 -0.15 17 -0.15 18 -0.11 19 -0.15 2 -0.08 20 -0.15 21 0.57 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.06 3 -0.57 30 0.36 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.24 6 -0.57 7 0.41 8 0.45 9 -0.14 > 8 > 7 1 23 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 5 2 6 12 14 18 rings 6 11 13 19 20 22 26 rings 6 9 16 17 24 25 27 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0083C77A00000001 > 98.4378 > 35.521 > 10447042 23 16732699428845330664 11069576 57 16516229748442868130 11443803 9 18041003995027392284 11478447 58 14826502791871060695 11488393 25 17629500604705628326 11545043 162 17489312944956448721 11963148 33 18261103080586224058 12596602 18 17846502508479802792 12730499 353 17489587862277403166 13631057 29 18341614841346783991 13782708 43 17846506872614910454 14068700 675 18337669823802118125 1454969 45 18260551156060914260 15183329 4 16660636376214971893 15927050 60 17690284133114185708 17349148 13 18186522116030774537 17844677 252 16702024149351953513 17857418 61 18186238429072131421 18222031 100 18333169466136753236 18681886 176 18337956787404193540 20028762 73 18412547647389577086 208703 8 17843672512491932535 21033648 29 17346025693341618224 21054139 6 18334861631685175150 21315759 148 17632024073768246916 2303208 19 17346609551369818788 23198884 109 13695584456482136797 23559900 14 18411131468413968649 24771293 8 18336274509266535772 3004659 81 18260547870553149533 314194 84 17385445397285061904 32027 91 17760357799652649815 3383291 50 18337675342967690059 339767 52 18333444353160717059 437795 51 17703224143985991136 4461854 278 17987531471103174087 463206 1 18124315176138083527 5104073 3 18129378207090224683 57724786 102 13614228326345308130 6442390 28 18341892983434505038 > 561.13 17.78 2.98 1.72 10.49 1.06 1.07 6.01 -1.05 3.97 0.11 -2.23 -0.3 -1.72 > 1176.906 > 320 > 2 5 10 $$$$