3630749 -OEChem-05211322563D 35 37 0 0 0 0 0 0 0999 V2000 -0.5354 1.8089 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -0.3427 0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 1.7890 -0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 -1.0082 -0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 -0.3535 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -0.1276 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 -0.5672 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 0.2964 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 1.1675 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 -1.2109 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 1.3795 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 -0.9988 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6474 -0.7627 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 0.5149 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.4860 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 -0.0213 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 0.8521 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -1.3881 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 0.3133 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 -1.8266 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 0.5004 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 -1.2203 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 -1.4429 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 0.2941 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 2.0194 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 -2.2248 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 2.4028 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -1.8578 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 0.1129 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8825 -1.6381 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0873 -0.9136 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 1.9268 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 -2.1123 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 0.9519 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 -2.8826 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 3630749 > 0.6 > 1 3 6 4 5 2 > 26 1 -0.02 10 -0.15 11 -0.15 12 -0.15 14 0.43 15 0.46 16 0.05 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 0.16 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.41 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.62 5 0.14 6 -0.14 8 0.05 9 -0.15 > 4 > 6 1 13 hydrophobe 1 4 acceptor 3 2 3 15 cation 5 1 2 3 14 15 rings 6 4 16 17 18 19 20 rings 6 6 8 9 10 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0037669D00000001 > 39.9525 > 30.446 > 10366900 7 17894351073014727856 10968037 39 18260548922493154127 11315181 36 18201722864374325337 11524674 6 16774076280302264535 11963148 33 18411131446676076862 12091667 2 17530967964734207649 12107183 9 17762334713364374857 12166972 35 17967254208790634636 12236239 1 18059857276677520280 12516196 113 18272647960934613905 12596602 18 16558464296621742435 13167823 11 18409725188482864011 13288520 33 18411700993777060637 13533116 47 14764354804313253350 13862211 1 18335417946699971186 14123256 10 18113621179684448062 14123256 34 18341337759504672546 1420 363 18272932726156816938 14350574 20 18411419514447444868 14729087 3 8142087546146117070 15048467 5 8358253744396600998 15188451 53 15410315776739193349 15196674 1 18337388335544574233 15880784 105 17775001357778240603 17844677 252 18411141350738064865 18222031 100 17894345592815896636 18681886 176 18410007767397993240 200 152 18342735221893649321 20281389 69 11095882662087732938 21150785 3 15647057087680814659 21267235 1 18409453609116019643 21623969 137 16988849354497212206 21709351 56 18260260863046814117 220451 1 17894910706926166979 2297311 6 18343868792517318716 23035841 295 18410012126315122794 23081809 10 17167858626301501664 23402539 116 18334570248445421373 23522609 53 18119839987223718284 23557571 272 18342459188319158556 23559900 14 18337385053794428105 239999 70 18343302578789490766 246663 6 17203334391026708366 26918003 58 18343016701281319809 3004659 81 18259701216097316184 3009799 131 13695588854185776118 33382 64 16916793934013578550 335352 9 18408880725510001917 3545911 37 18408884027395379185 4073 2 17968380146856031459 4214541 1 18409444778874463433 4325135 7 18113901550559242830 4463277 17 18410572894388266912 465052 167 18202285818664840502 5104073 3 18411134766642501481 542803 24 16660642951245574989 54446538 1 10663815287023325307 5486654 2 18333450941371887690 59755656 215 18412265013051335998 59755656 520 16950561103516429018 636775 8 18261968426138180094 > 390.78 17.49 1.6 0.72 7.91 0.1 -0.04 -6.44 -3.34 -1 0.02 0.62 -0.07 0.36 > 849.942 > 213.3 > 2 5 10 $$$$