11791963 -OEChem-05072417283D 51 54 0 0 0 0 0 0 0999 V2000 4.1023 0.2561 -1.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 0.5983 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 0.8106 -0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -0.1236 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 1.1790 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -1.2189 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 0.7863 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -0.4724 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 -0.0064 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -0.1946 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -1.3786 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 0.2611 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -1.0939 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 -2.7105 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 2.1671 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 1.1595 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -3.4780 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 3.0015 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 2.4694 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 0.7941 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 0.1384 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7454 0.8631 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 -1.1879 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9913 0.2538 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0963 -1.7974 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1668 -1.0765 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -0.3544 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 1.6532 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 1.9178 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -1.9714 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 -1.7380 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4880 0.5643 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 1.5802 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 -0.2196 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3507 -1.0571 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -1.7997 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -3.3091 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 -2.6171 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 2.5129 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7714 -2.9252 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 -4.4471 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -3.6583 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 4.0616 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 3.1820 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 1.8597 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 0.3616 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 1.8992 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -1.7595 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8246 0.8149 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2329 -2.8335 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1367 -1.5511 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 11791963 > 0.8 > 1 96 133 170 185 132 202 100 200 191 89 180 138 189 199 150 101 131 77 102 71 109 162 190 178 108 111 210 75 82 56 184 193 164 153 169 105 61 145 52 149 187 165 156 175 173 119 140 136 167 93 206 107 207 83 172 142 198 57 147 201 115 192 18 163 98 65 81 160 157 129 124 188 125 59 139 151 116 37 171 110 42 209 63 23 84 123 55 186 90 144 159 78 87 28 8 97 68 174 168 58 64 181 179 44 76 21 127 99 62 183 205 196 67 194 204 112 195 117 148 73 203 34 134 118 60 197 85 66 48 17 36 31 154 155 26 39 29 13 32 80 121 49 35 208 176 95 114 211 146 130 41 166 94 38 103 135 72 141 20 86 11 113 19 120 177 43 54 128 104 10 152 69 70 79 6 53 212 3 106 50 137 33 126 14 24 12 92 7 4 27 158 22 51 2 161 47 30 182 143 16 122 91 74 88 25 15 46 40 5 45 9 > 30 1 -0.57 10 -0.24 11 -0.18 12 -0.2 13 -0.15 14 0.18 15 -0.18 16 0.12 18 -0.15 19 -0.15 2 -0.36 20 0.42 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.33 36 0.15 39 0.15 4 0.06 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 9 0.59 > 7 > 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 cation 5 3 10 11 12 13 rings 5 4 5 6 7 8 rings 6 21 22 23 24 25 26 rings 6 3 12 15 16 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00B3EE5B00000001 > 64.724 > 40.696 > 10 15 18272085032682713456 10165383 225 17846212285535210600 106641 1 18341608256998551744 10670039 82 11095890345895210115 10693767 8 12108052405730814080 10835480 77 18341045204340760149 1100329 8 18269271429450224814 11646440 116 18060706103922809097 11719270 70 18409730664139151903 11796584 16 16660368090687267073 11963148 33 18334853922219788179 12035758 1 18129928075275135800 12516196 113 18343023285693167601 12596602 18 17131841949706634099 12670543 26 8142091969872605248 13140716 1 18268987764298863844 13540713 4 18054506903157970764 13862211 1 18408888438411240221 1454969 45 18409453609058146932 14849402 71 17702660115183668464 14863182 85 18339940245924190342 14955137 171 18413389856211464328 15183329 4 13695862628122614017 15188451 53 17603857885006287432 15510800 12 17895210908657173115 15927050 60 17692534824747128556 17492 89 18048030775365294570 17909252 39 18055367846448602526 18335252 114 9151178623551506107 18608769 82 18412546501414075926 20028762 73 18201159965908498383 20567600 70 18334576867291062515 21267235 1 18411418381040256884 21521721 280 18059291062876014928 21623969 137 18413107255805278391 21637258 2 16588013624278376632 21781051 124 18338814372462624750 22079108 93 17632855339192883560 22149856 69 18199206048114736227 22224240 67 18201431506466824362 22956985 138 17754167592839863010 23559900 14 18263925600634360697 25147074 1 18055910137229008972 3004659 81 17603589633727335676 3178227 256 18341333378564067440 392239 28 17703794755664585803 4340502 62 18343865506788372110 439807 62 17096379496193055811 465052 167 18260551147033038368 469060 322 18340503161665982056 5104073 3 18127417761226527187 59682541 35 18200871876290930178 59755656 215 18335706001102888110 > 518.35 17.42 2.81 1.07 15.81 0.65 0.02 3.87 6.18 -0.84 -0.13 -0.88 0.13 0.96 > 1128.177 > 284.7 > 2 5 10 $$$$