69741399 -OEChem-05102414123D 72 75 0 1 0 0 0 0 0999 V2000 -3.5211 -2.3295 0.1463 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1744 -2.8693 0.4534 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -0.1149 1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 1.8087 0.7901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 0.7156 -0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -1.0251 -1.6928 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 -0.6839 0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 0.2181 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -0.2362 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 1.1668 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 0.9593 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 2.3157 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8872 -0.9784 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 2.9176 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 1.0311 -0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2934 2.4679 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 2.1233 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 2.5631 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.2243 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 1.0081 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 2.4193 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 0.1594 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 2.7201 -2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.0711 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -1.8354 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 -0.1399 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0972 4.1106 -2.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -3.1697 -2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -2.7391 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 -1.3899 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6911 0.8302 1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -4.0589 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -3.8493 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 -1.6699 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 0.5500 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5491 -0.7001 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 0.7647 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -0.8888 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 -0.8297 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 1.5768 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.6148 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 1.5334 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 0.5641 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 2.9234 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 2.9596 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 3.4345 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 3.6695 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 -1.5653 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 -0.6487 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8717 -1.6394 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 1.4462 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 2.0471 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 1.7935 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 3.0023 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 2.9903 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 0.8615 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 0.2842 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 3.1442 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 2.5847 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -0.8756 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 1.9799 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0091 2.6389 -3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 4.8783 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 4.3066 -3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 4.2087 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 -3.3301 -3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -2.5840 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 1.8034 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 -4.9292 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 -4.5575 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7152 1.3043 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6059 -0.9185 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 34 1 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 60 1 0 0 0 0 7 19 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 51 1 0 0 0 0 16 18 2 3 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 23 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 69741399 > 1.2 > 1 125 34 79 86 104 129 149 150 132 92 146 123 109 30 145 147 48 117 105 126 65 154 88 83 101 118 43 32 113 135 80 26 64 14 66 127 121 89 124 97 76 144 161 143 9 95 99 138 35 160 106 120 63 16 50 111 77 90 162 13 133 108 134 112 155 44 74 3 85 140 96 98 70 157 141 36 128 2 17 94 151 163 28 103 158 91 110 130 60 139 57 78 87 62 102 116 119 53 41 10 82 23 59 122 15 21 49 153 81 67 22 71 136 47 24 159 84 164 55 107 31 51 152 54 39 93 75 20 19 148 18 114 5 40 52 42 46 137 11 72 58 131 29 68 37 100 4 38 45 6 115 156 142 7 73 56 12 33 8 61 25 69 27 > 39 1 -0.19 11 0.27 12 0.27 14 0.41 15 0.48 16 -0.29 17 0.14 18 -0.29 19 0.01 2 -0.19 20 0.3 22 0.54 24 -0.15 25 0.23 26 0.09 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 4 -0.81 5 -0.66 52 0.15 55 0.15 6 0.03 60 0.27 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 > 12.2 > 9 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 6 donor 3 6 7 19 cation 5 6 7 19 24 25 rings 6 24 25 28 29 32 33 rings 6 26 30 31 34 35 36 rings 6 4 8 9 10 11 12 rings > 36 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 04282B5700000001 > 59.6451 > 45.778 > 10290309 65 18338520716320625351 11135926 11 18130786728735222749 11445158 3 17896877853841271388 11578080 2 17968657086484459901 13383668 1 18337385046201707371 13383668 40 18338518517634369173 13540713 4 18261673650116791149 14028597 1 17346328076567103896 15328829 1 16773794784219968557 15775530 1 18334574612581191677 15815584 197 18343023250885336180 16728300 4 18044360649213595250 17913733 40 18343866623300046560 19315092 285 16661757758112262482 23559900 14 18048871901554723858 3178227 256 18342179986002263112 3411729 13 18130518478047336066 4093350 32 16773250499946327150 59755656 215 18409732880611120209 > 700.52 17.93 4.77 1.89 8.14 1.47 0.81 -3.55 -5.38 0.68 2.14 -2.62 -0.63 5.22 > 1480.57 > 394.4 > 2 5 10 $$$$