11388099 -OEChem-05092407153D 79 84 0 0 0 0 0 0 0999 V2000 7.7206 -2.6590 -3.9142 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -3.2340 -2.2454 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 0.3959 3.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 -1.4138 -0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -3.5992 -0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 -3.4234 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 1.5454 -1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 4.5934 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 2.0218 1.8825 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -1.4124 1.9839 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 0.9355 -1.6779 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 2.8348 -0.6677 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 -3.6245 0.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 2.9510 2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 4.3993 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 2.7126 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 4.8124 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 3.1822 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 5.0409 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 5.3131 -1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 3.9945 -2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 0.7744 2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -0.0435 2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -1.8695 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 0.3977 1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -0.7470 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 -2.2576 2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 -3.1773 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 -0.9367 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 -2.2391 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -2.5527 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 -3.3407 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0212 1.5271 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 -0.2786 -2.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5260 2.7396 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9671 -2.4431 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 -1.8205 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6214 -1.4989 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 1.7424 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -2.5204 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 -2.2252 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 -1.1644 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 -1.1800 -1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -2.2522 -2.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 2.7823 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 4.5442 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 5.0636 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 3.2601 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 1.6515 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 5.8793 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 4.2763 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 2.5047 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 3.0231 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 5.9890 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 2.2722 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 5.7618 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 6.0202 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 4.4081 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 4.4328 -3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 3.6805 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 3.1085 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 1.4296 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -1.8157 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -3.1886 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 -4.0441 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 -0.0671 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.3514 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6853 1.8173 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5304 0.8049 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 -0.2168 -3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8028 -0.3436 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6193 2.6004 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0340 3.6627 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -0.9195 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 -2.4043 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 -1.5559 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 3.5747 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 -0.4025 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 -0.4386 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 41 1 0 0 0 0 2 44 1 0 0 0 0 3 22 2 0 0 0 0 4 36 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 36 2 0 0 0 0 7 39 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 55 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 39 1 0 0 0 0 12 35 1 0 0 0 0 12 39 1 0 0 0 0 12 77 1 0 0 0 0 13 31 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 2 0 0 0 0 28 65 1 0 0 0 0 29 30 2 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 67 1 0 0 0 0 33 35 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 38 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 37 40 2 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 78 1 0 0 0 0 43 44 2 0 0 0 0 43 79 1 0 0 0 0 M END > 11388099 > 1.4 > 1 192 190 110 44 106 120 86 180 183 47 84 80 148 178 149 67 163 127 159 72 66 107 99 73 155 150 104 187 146 69 103 62 145 61 138 98 109 162 174 101 94 102 181 168 113 65 124 167 136 128 184 121 112 172 48 43 55 85 74 161 176 164 92 71 175 96 185 147 79 22 177 188 58 154 68 17 171 135 90 19 100 125 132 118 116 133 97 56 158 105 137 165 130 49 134 170 24 152 179 38 33 141 20 157 93 39 70 115 77 142 189 193 40 151 3 153 119 160 88 95 11 81 169 14 27 29 50 36 45 76 166 25 122 37 54 123 82 60 144 78 57 126 89 87 131 182 143 13 140 18 42 28 139 30 156 10 108 26 52 114 46 91 63 41 16 186 7 31 117 173 23 35 111 53 5 64 21 51 4 34 8 59 83 9 15 75 2 32 6 12 129 191 > 48 1 -0.12 10 0.05 11 -0.66 12 -0.73 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.71 23 -0.24 24 -0.15 25 -0.15 27 0.44 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 0.11 32 -0.15 33 0.3 34 0.3 35 0.3 36 0.63 37 -0.15 38 0.28 39 0.69 4 -0.43 40 0.14 41 0.04 42 -0.15 43 -0.15 44 0.16 5 -0.02 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 7 -0.57 74 0.15 77 0.37 78 0.15 79 0.15 8 -0.81 9 -0.73 > 14 > 15 1 10 cation 1 12 donor 1 13 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 3 19 20 21 hydrophobe 5 10 23 24 25 26 rings 5 11 12 33 35 39 rings 5 2 41 42 43 44 rings 5 5 13 31 37 40 rings 6 24 26 28 29 30 32 rings 6 8 14 15 16 17 18 rings > 44 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00ADC4C300000001 > 70.7983 > 76.216 > 10556698 54 18335427906233155068 10985338 8 17976237351601469160 11135609 201 15357988832815062507 11411753 29 18262529186422944699 12061779 8 15792008914528501839 15064981 113 17976835499381826756 15357212 105 18408325515072070529 15721738 15 18197498643469057856 15968369 26 17983576600949860122 16994733 274 16733277776045868715 21716022 299 17986973992995109288 4017518 198 17413034546083805416 4066623 53 18193267504324829296 508180 173 18334583421036466978 5776283 40 18334576807377641923 > 851.99 20 7.94 3.39 23.69 10.03 0.52 -4.87 23.82 -9.77 1.58 -3.73 0.11 4.76 > 1820.621 > 478.8 > 2 5 10 $$$$