57399248 -OEChem-04232408313D 80 82 0 1 0 0 0 0 0999 V2000 -7.3309 -1.5813 2.6382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -3.1283 -0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 0.4757 0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 0.3300 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 3.2573 -2.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -2.3748 0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -1.9766 -2.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 0.6177 -1.4548 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 3.4647 0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -4.6046 0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7841 -3.4445 -0.4912 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9465 -5.2028 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -2.8495 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -5.6919 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -1.2572 -2.3509 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1291 -1.7040 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 -6.3547 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 1.7087 -0.5409 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8603 -0.0316 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 -1.6306 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 -0.8684 -3.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -0.5221 1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 2.1061 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 2.8901 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 3.9482 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 3.1933 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 4.5138 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 2.7830 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 1.1838 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 1.4561 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 3.7708 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 1.1428 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 0.0447 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 1.4684 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 3.4507 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 2.1380 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 -0.8097 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 0.6140 2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3397 -0.5250 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 -4.2594 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -3.8593 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 -4.4300 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -5.5481 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -1.6770 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -6.4719 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -5.3486 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 -6.1729 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 -1.9050 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -2.3913 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 -1.3305 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -7.2489 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -6.0779 2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 -6.6265 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 1.3698 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.7649 -3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2580 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -0.5859 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.0980 -4.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -0.4608 -4.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 -1.7382 -4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -0.0822 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -0.8782 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 0.2534 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 2.1346 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 3.1292 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 4.7859 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 3.2816 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 3.8277 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 2.3177 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 5.1259 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 5.1467 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 3.1145 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 4.8055 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 0.1263 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0914 -0.1877 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5601 2.3513 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5740 4.2284 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2402 1.8899 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 -1.6935 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9801 0.8477 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 30 1 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 63 1 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 9 72 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 48 1 0 0 0 0 16 22 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 54 1 0 0 0 0 20 55 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 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 29 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 31 35 1 0 0 0 0 31 73 1 0 0 0 0 32 36 1 0 0 0 0 32 74 1 0 0 0 0 33 37 1 0 0 0 0 33 75 1 0 0 0 0 34 38 2 0 0 0 0 34 76 1 0 0 0 0 35 36 2 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 M END > 57399248 > 1 > 10 26 23 14 28 8 7 18 16 21 22 25 20 29 30 5 24 17 2 27 3 15 12 6 19 11 13 9 1 4 > 44 1 -0.18 11 0.33 13 0.57 15 0.36 16 0.27 18 0.36 19 0.57 2 -0.57 20 0.3 22 0.28 23 0.14 24 0.57 26 0.14 27 0.3 28 -0.14 29 -0.14 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.57 44 0.36 5 -0.57 6 -0.9 63 0.37 7 -0.66 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 9 -0.73 > 6.6 > 12 1 14 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 28 30 31 32 35 36 rings 6 29 33 34 37 38 39 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 18 > 036BD7D00000000A > 103.1979 > 60.897 > 10930396 42 8501535387249056828 11115154 58 16333537409323518263 11445158 3 17677608837961329461 11607047 403 18336271223178580747 12047536 79 18127428769861521961 12156800 1 17754203055951159420 12633046 712 17684642130576583702 12677640 9 17764869495672901859 12977781 61 18114456744324220477 13583140 156 17977091363071990223 1361 2 18339922718320715761 13636023 51 18268145358420475737 14363568 33 18270115683204325964 14444916 359 18412550933667117300 14910700 183 18338521949244426547 15274700 242 18046315743806316656 17852330 53 17840910444956585763 19319366 153 18342729741626435376 21133410 52 17763461012856708743 21458453 9 18263645228946813499 21772528 278 18196935693552358116 22889206 1 18341335483699389971 22956985 138 18262243196496095319 24180151 46 17845671325472246577 3044373 233 18117015311849540243 42626532 9 17544754525875719994 4461854 278 18192724546747806529 6679774 75 18118135885564515900 > 761.07 13.56 8.49 2.59 16.63 10.89 -1.72 -7.24 11.91 -11.6 2.61 2.22 1.38 1.2 > 1563.518 > 435.1 > 2 5 10 $$$$