70202278 -OEChem-03282415173D 78 81 0 0 0 0 0 0 0999 V2000 3.1489 -4.3895 -1.0452 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 1.7339 -0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 2.6401 1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 3.6010 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3811 0.2613 -1.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 3.8705 0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 -3.8019 -0.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 -1.7427 1.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -3.7773 0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 3.5092 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 4.8691 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 2.6235 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 4.7066 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 2.5352 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 3.6745 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 3.7670 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 2.3368 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 3.3489 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 0.3639 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 2.1673 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 0.7842 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 0.2134 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2778 -0.3694 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -0.3017 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 -1.1648 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 -1.7065 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2545 -1.7661 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 -2.4581 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 -1.7467 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -2.4328 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 -3.0801 -2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4042 0.5989 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -4.3885 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 -2.0795 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -2.9178 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -1.5749 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 -3.2515 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -1.9088 2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 -2.7469 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 3.0324 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 5.4311 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 5.4661 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 1.6062 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 3.0296 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 5.7057 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 4.2795 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 2.0016 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 1.9271 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 4.1804 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 4.3108 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 4.7410 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 3.0640 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5516 2.5084 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0015 1.6860 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 2.1104 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 2.8704 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 0.1128 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 0.8328 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 0.9077 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1123 0.1431 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 0.2899 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 -1.0887 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -1.8572 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1208 -2.3238 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6327 -1.0456 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0759 -1.8822 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -3.8153 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 -2.9699 -3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 -3.4765 -3.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 -0.9558 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8054 -0.3035 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0187 1.2828 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2116 1.0990 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 -5.4712 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -3.3042 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -0.9201 3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -1.5151 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -2.9977 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 28 1 0 0 0 0 7 33 2 0 0 0 0 8 30 1 0 0 0 0 8 34 1 0 0 0 0 8 70 1 0 0 0 0 9 30 2 0 0 0 0 9 33 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 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 36 38 2 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > 70202278 > 1.6 > 1 8 65 90 3 20 68 89 49 76 19 115 124 70 14 36 126 7 123 119 29 91 30 110 58 44 64 60 12 101 107 81 27 127 32 56 95 6 33 57 37 62 67 85 93 35 54 92 116 74 71 104 50 108 125 31 102 103 99 43 28 120 66 24 4 18 86 121 94 98 10 42 72 51 80 106 87 22 9 45 113 25 111 52 61 73 13 83 41 78 38 79 17 88 5 48 69 84 97 114 15 109 75 34 59 118 46 16 96 117 105 112 26 21 11 53 47 77 2 122 55 82 128 40 63 39 100 23 > 37 1 -0.11 13 0.27 14 0.27 16 0.33 17 0.28 18 0.66 19 0.08 2 -0.36 20 0.28 23 0.08 24 -0.15 27 -0.15 28 0.31 3 -0.43 30 0.41 32 0.28 33 0.47 34 0.1 35 -0.15 36 -0.15 37 0.11 38 -0.15 39 -0.15 4 -0.57 5 -0.36 6 -0.81 61 0.15 64 0.15 7 -0.62 70 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.6 9 -0.62 > 16.2 > 14 1 1 hydrophobe 1 2 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 7 9 33 cation 3 8 9 30 cation 4 21 22 25 29 hydrophobe 6 19 23 24 26 27 28 rings 6 34 35 36 37 38 39 rings 6 6 10 11 12 13 14 rings 6 7 9 26 28 30 33 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042F33A600000001 > 109.4461 > 71.222 > 10864689 126 18337105670730320341 11170278 133 17536866685635287124 11513181 2 18341878676486855927 117089 54 18272941492591484572 13383661 66 18269844271156726744 13627167 48 18192719946732642102 14143925 63 18265894846706109228 15001296 14 18116421716909355064 15274700 259 17316443329887897781 15320467 1 18336816537869209849 15351339 4 18262791861710349352 15968369 153 18129362861899984934 15975801 100 17313664816443381972 16112460 7 18340488842788128121 17852330 28 13533507367208050534 20764821 26 18118134781663384244 21792965 11 17975979761064342772 437795 70 18409177606207043476 > 765.14 16 8.29 1.76 7.68 4.24 -0.08 -6.23 -10.52 0.77 0.9 2.7 -0.85 3.17 > 1587.15 > 443.4 > 2 5 10 $$$$