71060347 -OEChem-03282411323D 90 94 0 1 0 0 0 0 0999 V2000 -6.1261 5.2402 3.0855 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -1.2616 -2.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 0.3369 -2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 0.6399 0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 3.0274 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 1.9150 -1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1867 -0.1804 -2.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 0.0064 -0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -0.7687 -0.9291 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -5.2018 0.5008 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 1.5472 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 0.5086 -0.6776 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7156 1.6425 -1.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0405 -0.2615 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 1.0381 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8681 0.8878 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -0.4276 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -1.2922 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -0.6597 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 2.6069 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 -0.2358 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 -0.9257 -3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 3.7404 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 2.3630 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -1.2723 -0.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4862 -2.6344 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 4.6300 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 3.2524 1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 4.3859 2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 -3.7635 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 0.1635 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 0.5516 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -4.6249 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -4.1431 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -5.5177 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 1.1656 -2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 -0.6571 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 -4.7309 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -6.5152 2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -5.7239 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -6.6013 2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9794 2.1387 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.7256 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6406 2.7020 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6234 4.6641 1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4956 4.5198 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 2.2522 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 0.4402 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 -0.7746 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 1.4556 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 1.8430 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5799 0.4167 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4092 1.5189 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -1.7293 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -2.1105 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 0.1015 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -1.4442 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 -1.3979 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 -1.6949 -3.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1009 -0.2355 -4.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 3.9467 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8434 1.4847 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -1.3013 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -2.7001 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 -2.7823 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 5.5132 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4447 3.0608 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -1.0883 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -3.7571 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -5.6825 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 2.0476 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 0.4612 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 1.4780 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 -1.0658 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -1.4655 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -0.4226 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 1.8314 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -4.0617 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -7.1988 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -5.8112 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -7.3654 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6018 3.1975 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7642 2.1539 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 1.9576 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5564 5.2366 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 5.3691 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 4.1008 2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2887 5.2771 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 5.0378 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6702 3.9221 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 31 2 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 42 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 25 1 0 0 0 0 9 31 1 0 0 0 0 9 68 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 32 1 0 0 0 0 11 42 1 0 0 0 0 11 77 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 58 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 23 61 1 0 0 0 0 24 28 2 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 2 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 32 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 38 2 0 0 0 0 34 69 1 0 0 0 0 35 39 2 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 1 0 0 0 0 39 79 1 0 0 0 0 40 41 2 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 M END > 71060347 > 2 > 1 64 129 185 37 114 172 30 68 148 190 20 194 130 124 160 77 53 126 154 109 179 117 171 62 113 74 105 183 100 188 145 135 157 27 159 125 36 103 26 75 55 177 84 158 146 9 195 90 85 86 139 110 72 96 106 175 45 153 82 60 155 168 150 187 48 149 180 115 29 99 12 152 141 61 132 69 8 52 111 24 31 162 70 138 173 166 118 38 21 182 51 54 123 28 83 133 44 43 80 57 134 178 102 95 35 140 136 165 163 87 191 127 119 18 116 11 186 170 39 88 42 101 6 23 192 161 49 79 107 66 151 184 10 41 147 108 56 94 131 47 76 78 89 50 181 143 15 73 13 71 93 121 32 128 4 98 156 176 19 63 16 59 137 65 193 167 67 58 92 120 122 17 46 174 144 22 189 169 33 104 40 112 5 164 3 34 7 97 142 91 2 25 81 14 > 50 1 -0.19 10 0.03 11 -0.73 12 0.06 13 0.14 15 0.3 16 0.3 17 0.57 19 0.3 2 -0.57 20 -0.14 21 0.57 22 0.3 23 -0.15 24 -0.15 25 0.36 26 0.18 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 -0.18 31 0.57 32 0.36 34 -0.3 35 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.78 43 0.28 5 -0.43 6 -0.57 61 0.15 62 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.66 70 0.27 77 0.37 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 9 -0.73 > 13.6 > 15 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 9 donor 3 32 36 37 hydrophobe 4 43 44 45 46 hydrophobe 5 10 30 33 34 35 rings 5 7 12 13 16 17 rings 6 20 23 24 27 28 29 rings 6 33 35 38 39 40 41 rings 6 8 12 14 15 18 19 rings > 46 > 1 > 2 > 0 > 0 > 0 > 1 > 4 > 043C4B7B00000001 > 127.3134 > 76.22 > 10675989 125 18269278976541388908 10985338 8 17274255028825582957 11007060 377 18271527619248026804 11062273 23 17973167524148645214 12440610 7 18339369686201038534 12988421 55 18261104184117700845 13008946 335 18408893923322055770 13540713 5 18127959820817983343 13726171 33 17632304441413846321 15064981 194 17974018533601395588 15131766 46 18338787919864777597 15326921 28 18265612268260679618 15347590 135 18338525239690723931 15400415 2 18333736814484546462 16992779 147 18122079606298746881 18393751 57 18333731325142127133 21033648 29 18336274517528766436 21772524 286 18120661494556505480 4058900 60 18410293597096898114 4516262 110 18337386046744484341 504843 32 18042394914863346382 563151 74 18190760634845656627 563151 97 18411412899902773989 6057620 51 18341319077235374333 6058803 2 18126828423289971191 6697151 62 17324626800974376007 9896288 288 18118967142874602250 9961470 85 18335415803817804126 > 885.13 20.09 10.82 2.54 24.97 14.95 0.41 -44.17 -2.33 4.05 -11.19 -4.02 -0.12 -3.15 > 1901.324 > 491.2 > 2 5 10 $$$$