46903953 -OEChem-04192417373D 59 61 0 1 0 0 0 0 0999 V2000 -2.0242 4.6329 -0.1924 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 0.7297 0.9079 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 0.6674 2.8019 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -0.0867 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 0.3400 2.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 1.4630 0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -3.6203 1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -0.6644 -0.0879 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2187 -0.2107 -2.0530 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4724 -1.1349 -2.0972 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2070 -0.3345 -1.6877 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7605 -0.4699 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -1.1109 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 -1.8215 0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5678 -1.2960 -3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 1.7419 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 1.2447 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -2.2722 1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 -1.3978 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 -0.9275 -1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 3.1056 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 0.4320 -3.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 2.1108 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 3.9664 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 -1.1862 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 3.4689 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 -0.1185 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 -2.4938 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -0.3581 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 -2.7335 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 -1.6657 2.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -2.1380 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 0.6043 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 0.5952 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -0.9090 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -1.8289 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -1.7132 -2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -2.6478 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -1.8244 -3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 -1.8772 -4.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -0.3214 -4.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -2.2393 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -1.6988 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 -2.2795 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.9237 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 -0.7142 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3305 -0.3234 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 -1.8566 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 3.5125 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -0.2951 -4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 1.1466 -3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 1.0119 -3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 1.7379 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 5.0220 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -3.8779 2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 0.9069 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 -3.3354 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 -3.7516 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 -1.8520 3.4670 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 8 1 0 0 0 0 2 16 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 7 55 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 39 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 21 1 0 0 0 0 17 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 46903953 > 1 > 1 118 158 171 22 165 96 33 161 119 114 65 154 100 94 26 61 58 92 19 28 127 143 153 75 157 80 173 82 105 102 98 86 77 78 21 97 110 88 176 64 27 104 93 49 54 139 36 101 175 135 160 159 9 108 126 106 46 68 29 8 38 15 51 134 66 123 7 169 136 125 84 121 2 131 140 24 13 81 40 74 6 73 11 164 116 155 31 138 99 18 132 109 35 76 147 52 63 151 48 141 130 45 163 103 113 23 95 59 16 142 72 62 162 124 133 37 156 4 79 42 3 83 149 89 137 53 10 168 120 146 20 12 47 129 25 107 117 30 57 67 71 148 145 5 150 167 90 55 39 70 152 50 128 115 85 174 87 32 112 14 69 144 34 122 166 41 60 111 43 170 172 91 44 17 56 > 36 1 -0.11 11 0.28 12 0.36 13 0.27 14 0.36 16 -0.01 17 0.08 18 0.28 2 1.45 20 0.41 21 -0.15 22 0.27 23 -0.15 24 -0.15 25 -0.14 26 0.11 27 -0.15 28 -0.15 29 0.19 3 -0.19 30 -0.15 31 -0.15 4 -0.36 49 0.15 5 -0.65 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 7 -0.68 8 -0.85 9 -0.81 > 7 > 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 9 cation 6 16 17 21 23 24 26 rings 6 25 27 28 29 30 31 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBB29100000001 > 94.0537 > 45.688 > 10305334 12 16394337623005390794 10382601 240 18056766648439873300 11387372 6 17039222118183200618 11421498 54 18043839608769689732 11578080 2 17749666380849864197 12160290 23 17839188406744911876 12422481 6 17560807580846549382 12633257 1 18341067254470522035 12788726 201 18119839961025724204 13140716 1 17842529896197365160 13583140 156 18191854828935077455 13965767 371 17632294609674238072 14251757 17 13696447645427929179 14844126 61 17622685801576785714 14957384 54 11887665157198409330 17909252 39 14779841501950485912 17974551 9 17404554712018459298 18603816 31 16957039181979157642 19315092 285 18052530269194178431 20739085 24 18060144279556670404 22182313 1 17486783969697192724 35225 105 17974292010715393729 392239 28 18335413587192361898 4409770 3 17192391870348639471 59444896 2 14036259355023882348 6287921 2 17487923282834392847 > 607.04 8.79 4.68 3.1 0.09 5.43 1.75 -7.28 -4.96 0.31 -1.71 1.42 -1.9 0.61 > 1247.078 > 354.3 > 2 5 10 $$$$