16004692 -OEChem-04262401403D 52 54 0 0 0 0 0 0 0999 V2000 -0.0649 -5.0070 -1.1447 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.8883 -1.4674 0.2919 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 0.8230 -0.5475 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.4171 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 0.0689 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 2.2369 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 1.2493 -0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 0.0449 0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 0.5826 -1.1958 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 2.7235 -0.5348 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 3.1339 0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 0.5750 1.2541 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 0.1149 -1.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -1.4339 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 0.9132 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 1.4252 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -1.9434 2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -0.4850 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 1.8231 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 -3.4632 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -1.3873 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -0.9308 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 2.4172 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -2.7351 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -2.2787 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 3.5105 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 1.7872 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -3.1808 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 0.6201 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -0.0494 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 -0.4954 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2237 -0.6090 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 -1.8028 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -1.8035 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 -1.5657 2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 -1.5448 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 0.4830 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -0.3802 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -3.8906 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 -3.8717 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -3.7850 3.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -1.0562 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 -0.2405 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 3.1974 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 2.8555 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -3.4250 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -2.6098 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 4.5579 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 0.9798 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 2.5498 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0762 -0.0820 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -0.9004 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 32 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 26 2 0 0 0 0 11 19 2 0 0 0 0 11 26 1 0 0 0 0 12 29 1 0 0 0 0 12 30 2 0 0 0 0 13 29 2 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 M END > 16004692 > 1 > 1 109 119 117 34 52 58 28 21 57 93 60 61 17 77 86 72 63 88 118 98 54 22 3 48 35 90 74 112 105 18 26 56 78 87 10 85 9 100 15 70 97 51 7 101 32 62 4 94 16 81 92 46 38 96 66 33 110 42 40 83 91 121 102 104 80 106 122 43 113 84 37 114 8 89 50 5 20 75 65 99 12 30 23 49 76 19 31 108 41 14 45 82 2 27 25 39 115 11 29 79 69 116 53 36 73 24 44 68 67 107 6 103 95 64 13 55 120 111 47 71 59 > 37 1 -0.11 10 -0.62 11 -0.62 12 -0.62 13 -0.62 14 0.36 16 0.51 19 0.39 2 -0.11 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 0.47 27 0.28 28 0.11 29 0.7 3 1.58 30 0.16 31 0.16 32 0.11 37 0.42 38 0.42 4 -0.36 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 51 0.15 52 0.15 6 -0.65 7 -0.36 8 -0.91 9 -0.76 > 11 > 11 1 1 hydrophobe 1 12 acceptor 1 2 hydrophobe 1 20 hydrophobe 1 8 donor 1 9 donor 3 10 11 26 cation 3 12 13 29 cation 6 10 11 15 16 19 26 rings 6 12 13 29 30 31 32 rings 6 18 21 22 24 25 28 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00F4365400000001 > 90.2162 > 55.828 > 1100329 8 18271242849483001324 11421498 54 17202781314601843849 11719270 70 18341612603457832743 11991303 11 18044387255364518327 12128747 34 17458349675416554139 12839892 36 18197490732375850184 13692114 37 17987514973790209703 13782708 43 17530962441432684395 15131766 46 15867469737979149988 16728300 4 18043794404039036898 20028762 73 18131638884638169175 20771845 140 17489587866224425207 21344244 181 17702965689469361702 21583282 1 17678756754424510548 22956985 138 17979638931530228414 3178227 256 18411704322181860981 4098825 35 17968371257276295037 439807 62 18259984882356440211 > 620.92 18.38 4.81 1.77 34.99 3.54 0.6 3.33 5.38 -4.36 -0.27 -1.94 1.53 -3.24 > 1268.956 > 367.6 > 2 5 10 $$$$