23551851 -OEChem-04162414383D 87 90 0 1 0 0 0 0 0999 V2000 0.1503 5.0613 3.7208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 7.7012 1.9172 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 2.6926 -2.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 -2.3431 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -0.4809 0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 0.8718 -0.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 -1.0097 -1.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 0.8906 -0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -3.6372 2.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 2.4643 -0.6620 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1262 1.4261 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 1.8614 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 -0.4283 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 1.3283 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 1.9927 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -1.4661 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 0.2900 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.9994 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 3.7885 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 1.1713 -2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 1.5962 -2.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 -3.2955 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6908 -1.5206 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -0.2733 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 3.8458 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 4.9198 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -1.3282 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3340 -3.3612 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 5.0472 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 6.1209 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 6.1847 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -2.5330 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -3.5647 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -2.6151 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 -2.4652 2.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 -4.1118 2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -4.6869 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2399 -3.7374 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -4.7732 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -5.7944 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 -3.8295 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 0.4761 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 1.2461 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 2.0150 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 2.8150 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -0.3446 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.8457 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 2.2663 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 1.5287 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 2.8057 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 1.7098 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -1.6633 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 -2.3852 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5729 0.6922 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 0.2110 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 1.9912 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 0.3228 -2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 0.7656 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 1.9289 -3.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 -3.1017 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 -3.8768 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 -3.9675 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1597 -0.7855 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5996 -1.0927 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 -2.3441 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 2.9646 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 4.9143 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 -1.6203 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -0.9159 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3463 -3.0736 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -4.3038 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 6.9977 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -3.4969 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 -1.8056 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7770 -2.1376 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0915 -1.6220 2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 -2.7097 3.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -3.3579 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 -5.0116 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 -4.3918 3.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 -5.6481 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 -6.5302 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -6.2987 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -5.4164 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9460 -4.8709 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3396 -3.2987 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6290 -3.3943 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 28 1 0 0 0 0 5 24 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 28 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 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 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 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 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 19 26 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 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 66 1 0 0 0 0 26 30 2 0 0 0 0 26 67 1 0 0 0 0 27 32 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 37 1 0 0 0 0 33 73 1 0 0 0 0 34 38 2 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 M END > 23551851 > 1.6 > 1 70 174 48 137 57 14 202 27 31 167 210 160 203 80 215 116 128 120 187 219 101 178 182 223 108 179 204 2 186 123 230 82 144 129 135 201 206 43 26 90 35 19 91 94 133 175 40 20 157 11 125 127 140 147 229 228 192 3 51 132 73 121 181 193 163 152 54 47 106 159 150 41 213 146 117 56 49 173 191 126 221 29 15 190 176 180 208 38 124 79 17 105 194 64 207 72 165 212 197 83 95 189 81 103 119 171 222 92 218 50 61 155 110 78 111 75 145 177 183 16 205 6 115 30 151 225 209 224 89 97 42 74 153 156 21 199 162 85 32 226 62 37 143 172 214 114 148 102 122 58 198 170 8 66 87 77 195 164 23 185 169 71 36 211 217 118 107 161 10 142 25 196 100 130 188 149 4 46 138 86 44 158 59 52 24 134 220 93 13 60 131 96 104 12 136 22 68 33 67 34 141 99 9 69 109 63 18 113 216 39 227 168 88 139 28 55 98 184 112 166 7 154 65 76 5 200 84 53 45 > 44 1 -0.18 10 0.42 12 0.27 13 0.27 14 0.27 15 0.3 16 0.27 17 0.27 18 0.55 19 -0.14 2 -0.18 20 0.3 21 0.28 24 0.57 25 -0.15 26 -0.15 27 0.2 28 0.55 29 0.18 3 -0.56 30 -0.15 31 0.18 32 -0.14 33 -0.15 34 -0.15 35 0.27 36 0.27 37 -0.14 38 -0.14 39 -0.15 4 -0.56 40 0.14 41 0.14 5 -0.57 6 -0.81 66 0.15 67 0.15 7 -0.81 72 0.15 73 0.15 74 0.15 8 -0.66 81 0.15 9 -0.81 > 13.4 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 cation 3 18 22 23 hydrophobe 6 19 25 26 29 30 31 rings 6 3 8 10 15 20 21 rings 6 32 33 34 37 38 39 rings 6 6 7 13 14 16 17 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 01675F6B00000001 > 118.9429 > 55.824 > 11093857 5 17767687149218144702 11093857 51 17536320584669659612 117089 54 18334580100911689574 12342043 65 18041558156876553575 12522641 68 8069730936791016480 13955234 65 17981044425180818965 14017579 89 17623296382706775937 14068700 675 18336259030066308926 14910700 183 17909526683284466600 15911013 46 18193546767277571490 16096371 109 17910099541452873193 16758388 162 18340498824824562201 19319366 153 18120659286736782580 20501277 246 18269822267738673842 21716022 299 18186811287757718196 25019877 29 9029987239345728728 4435113 14 17315092175568053915 4561138 5 18128263488175380387 4616759 239 17480267121952216354 6058803 2 18119830023400485948 6201320 77 17605585265350889459 6679774 75 17693066963080299352 6697151 62 18199730553747586221 > 809.97 16.35 12.73 2.77 1.21 17.56 -1.41 -40.35 -4.65 0.42 -10.29 2.62 1.29 -1.23 > 1674.955 > 467.6 > 2 5 10 $$$$