60430077 -OEChem-03282408173D 49 50 0 1 0 0 0 0 0999 V2000 5.8169 -1.1946 0.0768 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 2.1876 1.0827 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -1.6890 -1.0269 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -2.5650 0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 2.7687 2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 2.6903 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 0.5057 1.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -1.6315 -0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 -0.3373 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -0.2548 0.1056 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6163 -1.1625 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 -0.5418 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1054 -1.2640 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -1.6070 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 2.3231 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -2.8156 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 2.3494 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 2.4008 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -2.6133 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 2.4536 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 2.5049 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 2.5314 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -3.0840 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 2.6426 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -2.6807 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -1.9170 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 -0.7775 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 0.6746 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 0.2326 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 -2.1846 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 0.0768 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 -0.6310 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -1.0542 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 0.5180 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2499 -1.7268 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6316 -1.8763 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5752 -0.2748 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -0.7919 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -3.0517 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -3.6661 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 2.2836 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 2.3745 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 2.4724 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 2.5635 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -3.6883 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 3.6803 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 2.3171 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 2.0088 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 -2.9428 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 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 M END > 60430077 > 1.2 > 1 136 114 24 113 13 14 28 121 101 116 48 104 21 62 111 56 29 91 67 37 61 103 51 124 120 38 30 129 125 102 138 86 84 25 96 131 156 159 11 78 33 122 15 50 6 42 69 107 20 115 40 64 152 75 72 145 128 133 155 141 12 87 108 90 83 79 89 100 44 45 8 19 162 76 5 34 146 97 71 160 70 135 119 81 18 32 66 147 80 118 46 123 82 23 68 161 63 112 36 65 88 106 47 17 105 39 59 57 153 74 10 31 94 3 52 43 134 58 9 132 7 140 99 2 127 55 85 93 98 126 109 53 151 54 49 4 157 150 22 137 95 35 154 117 142 139 143 27 73 77 110 60 158 26 144 148 130 92 149 41 16 > 30 1 -0.06 10 0.42 14 0.57 15 -0.01 16 0.48 17 -0.15 18 -0.15 19 -0.14 2 1.45 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 0.14 25 -0.15 26 0.1 3 -0.08 31 0.42 38 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.65 6 -0.65 7 -0.91 8 -0.73 > 9 > 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 11 12 13 hydrophobe 5 3 19 23 25 26 rings 6 15 17 18 20 21 22 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039A16FD00000001 > 28.8382 > 45.689 > 10670039 82 18267030458257389182 1100329 8 18196657285646351697 12156800 1 16738006676809336172 12166972 35 18040718022155007430 12788726 201 17988379121247094625 133893 2 18115606892777522345 14117953 113 17471859100188244108 14251757 17 17895735332331306301 14931854 50 18339380633650676364 17492 54 18115042882758106334 18336668 15 18409166585020489508 19026451 147 18411134749141267750 20905425 154 18198360609176689908 21421861 104 18198084545911890041 23419403 2 17979879831612543101 23559900 14 18337943576032297067 25019877 29 17274808148295702990 25147074 1 18272382957932898153 3298306 158 18050286169981976499 463206 1 18200307869955207039 469060 322 18118401744420063482 513532 50 17345473867500835492 5265222 85 17397836055669335940 59755656 215 17905604755425824791 7471813 234 18343008974213486207 > 521.14 9.99 5.03 1.61 4.36 1.29 0 -6 2.02 -3.6 -0.45 0.29 0.88 -2.12 > 1033.18 > 313.6 > 2 5 10 $$$$