16191481 -OEChem-04192410153D 48 49 0 1 0 0 0 0 0999 V2000 4.1021 0.7904 -1.0859 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -4.2856 1.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 0.4387 -0.3203 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4929 -0.5527 -0.6009 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9615 -0.9620 -0.7122 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6030 -1.0568 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 0.9923 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 0.8434 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4953 0.6529 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 -1.9834 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 2.1453 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.6778 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -3.3964 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 2.8167 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 2.3730 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -0.2187 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -0.5136 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 0.8490 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 0.1096 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 1.6357 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 -1.2281 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -0.4578 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -2.0741 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 2.0659 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 0.5165 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 1.2299 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 1.4915 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 0.1908 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 0.1755 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 -1.9349 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -1.7748 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 2.6509 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -0.1274 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -1.7323 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -3.5629 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 -3.6743 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 2.3314 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 3.8700 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 2.7950 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0058 1.9288 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4014 3.4424 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 1.9209 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -1.1426 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 -4.2046 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 0.0157 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9452 1.2604 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 1.5787 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 2.6921 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 44 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 16191481 > 0.8 > 4 62 42 35 14 43 49 26 21 45 37 32 51 31 46 47 60 11 63 7 53 52 54 29 13 30 39 48 20 56 34 16 28 59 50 25 9 2 55 18 44 8 61 33 27 64 6 1 58 36 41 40 19 5 23 12 17 38 57 10 24 3 15 22 > 19 1 -0.08 12 0.45 13 0.28 16 -0.14 17 -0.15 18 -0.14 19 -0.15 2 -0.68 20 0.18 3 -0.81 4 -0.81 43 0.15 44 0.4 45 0.15 5 0.27 6 0.27 7 0.27 8 0.27 9 0.27 > 7.2 > 7 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 3 11 14 15 hydrophobe 5 1 16 17 18 19 rings 6 3 4 5 6 7 8 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00F70FF900000004 > 35.334 > 35.523 > 10493431 412 18410295787619993769 10498660 4 17632294584242408040 11056379 131 18194692681489745550 11543360 7 14045444627553990453 12107183 9 18191293889474691850 12403259 118 18270108154290433312 12500047 106 18411696582397287210 12788726 201 18045236082868678467 12892183 10 17241613818905871497 12969540 114 17275096198228617477 13583140 156 16950278499179298085 13955234 65 17688321088615419315 14178000 22 18336261241731768999 14178342 30 18261677064304847382 14341114 328 18114176484728139728 14565420 104 18125455107576073081 15375358 24 18060699468335441076 15778101 99 18412547639390303656 15806764 133 17488479635950207552 15842332 3 17532388640920539310 17980427 26 18053937351797760655 19784866 34 18198061370595486017 200 152 16299211558273544254 204376 136 18339082567188932933 20645477 56 18411985741055017005 20645477 70 16558478504636795492 20681651 13 17605527016439703634 21033648 29 18265059041565031733 212916 134 18339354163424267505 21401589 2 18271812293954378201 22224240 67 18341059519656610257 22950370 63 9510877324191509853 23557571 272 18200883966961471740 23558518 356 17972887130891419208 23559900 14 18129389207134732374 23598288 3 18269560614004034550 2838139 119 17131538436831026736 2916195 48 18201720605264212673 394222 165 17768531591227210659 465052 167 11386953059235717305 5104073 3 18410295770192387194 56616090 284 11023812985900717205 58807428 26 18264210210409403883 59755656 520 18337390448378652030 633830 44 17843124697548944197 77188 2 17617379928144791663 7808743 9 18411418432058021352 90127 26 17988641965087632920 9981440 41 18060131033661771246 > 399.61 11.45 3.5 1.28 9.56 3.4 0.08 -10.08 -3.17 -5.75 -0.83 0.34 0.06 0.19 > 790.362 > 241.2 > 2 5 10 $$$$