68827616 -OEChem-04262404263D 59 62 0 1 0 0 0 0 0999 V2000 3.0781 2.8740 1.7208 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -1.9529 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 1.8169 1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 2.1059 -0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 3.3657 -0.7744 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 -2.8962 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 -1.7778 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -4.0950 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 -2.0283 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 -3.5222 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 -3.1133 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -1.6628 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -0.4621 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 -0.8390 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 -1.1252 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -0.1125 0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3434 -2.5949 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -0.1933 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -2.3261 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 0.5193 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6497 -0.3160 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 1.3725 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 1.0739 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 0.8976 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 0.3790 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 2.0235 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 2.4198 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 1.8436 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 3.6741 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 4.6517 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -2.6530 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.7853 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -1.8435 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -4.4975 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -4.9058 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -1.4448 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -1.7299 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -4.0230 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -3.6628 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -3.9665 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -3.3331 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -0.2679 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 -1.7931 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 -0.5170 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -3.5305 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 0.7430 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -3.0586 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8786 -1.3885 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8546 0.0594 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 0.7939 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 0.4625 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4756 1.4670 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 0.0459 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6266 0.1435 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 2.1306 -2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 2.7761 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5555 5.4782 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 4.1766 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 5.0773 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 22 1 0 0 0 0 3 56 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 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 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 68827616 > 1 > 1 28 30 63 85 81 45 62 54 79 12 59 38 69 7 76 60 51 25 33 82 48 15 46 31 66 44 27 53 77 4 71 83 23 18 80 37 8 61 65 29 72 43 73 2 86 42 84 74 6 34 87 10 64 58 39 26 17 32 20 50 70 16 9 40 75 22 55 3 52 78 36 35 68 11 19 41 21 67 49 57 56 47 5 13 24 14 > 28 1 -0.08 11 0.28 12 0.08 14 0.14 15 -0.14 16 0.06 17 -0.15 18 -0.15 19 -0.15 2 -0.36 22 0.66 23 -0.15 24 -0.15 26 0.04 27 0.23 28 -0.15 29 0.2 3 -0.65 30 0.18 4 -0.57 45 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.5 > 9 > 10 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 22 anion 5 1 5 26 27 29 rings 5 6 7 8 9 10 rings 6 12 13 15 17 18 19 rings 6 20 23 24 26 27 28 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 041A39E000000001 > 75.5619 > 50.878 > 10050765 1 18338796827473916267 10675989 125 18340207496380913128 1100329 8 18196378013449767728 11049842 53 17897460595167191372 11331351 85 17701252525830960590 11582403 64 17128727205053247544 12166972 35 18271525282770240747 12422481 6 17824233060548782264 12717326 120 16010177469329229267 12788726 201 17686056094325233498 13533116 47 18412263947835519255 13540713 4 18187367692239567067 13590594 115 18193563255034678353 13757389 114 17399526014269322996 14068700 675 18128533765048762882 14739800 52 18059568144122605705 14849402 71 18410020905381302153 14955137 171 18123196710117756955 15081414 286 18125162628418733463 15230672 131 17976538640602245124 15439362 3 18410291458287561218 15475509 8 17912377436939417607 15664445 248 18200603475765127870 15684973 49 17688878957105617132 15927050 60 18197214969774916766 1601671 61 18193835946940671815 17980427 23 17772757074146487867 17980427 26 17700107070969752260 20642791 35 18409730673124738222 21033648 29 17767958002387375752 21304253 13 18267302019721099330 22182313 1 17604688015995010983 22311459 1 18338233740097495667 23559900 14 18411975862809740226 24771750 20 18335993059716029502 249057 25 17775006757264015523 249999 5 18410008866392591402 27425 322 13552910818023271518 3178227 256 18189348879307146899 3298306 158 18124880307707271470 3411729 13 18337946900304731586 350125 39 18263084328019806789 4516262 110 18267011933672980085 5081480 168 18335413517866055055 5171179 24 18191570982809300365 5385378 56 18337953492810784753 57527295 17 17773873297655536263 5895379 119 17201939032702182385 5912855 24 18127966619794118895 6443956 14 18410855422106621334 9981440 41 18048597315451907211 > 598.65 14.03 5.8 1.25 22.39 0.72 0.12 3.1 -0.75 -12.95 -1.09 -0.42 0.73 0.79 > 1273.406 > 337.1 > 2 5 10 $$$$