60193864 -OEChem-04182422353D 70 74 0 1 0 0 0 0 0999 V2000 -3.6354 -1.7670 -2.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 2.4318 -0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -3.0112 -0.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 5.4870 0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 -1.4101 -1.2314 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -0.7376 -0.5152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 2.6939 0.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 -1.5650 1.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -0.4705 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -0.6987 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 -1.4390 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -0.9711 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 0.9733 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5707 1.4234 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 0.6815 -0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6259 1.9731 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 -1.8834 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 -2.5654 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 3.0539 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 1.3139 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -1.5410 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 -3.6647 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -1.8542 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 2.0952 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 -2.2112 2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 -4.3306 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 -3.3075 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 4.2466 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 3.2825 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 4.3419 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -2.5960 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 -2.8665 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 6.5362 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 -1.6435 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 0.1851 -2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -1.3503 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -2.4364 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -1.0436 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -0.4190 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -2.0301 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 0.7255 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 -3.0491 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 3.2785 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 1.6380 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 0.6094 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7060 -0.9828 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -0.7972 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 -4.4219 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 -3.2546 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 1.2843 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 -2.6415 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 -1.4602 2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6317 -5.0623 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -4.8847 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7732 -3.8111 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3465 -2.8559 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 5.0311 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 3.3692 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 -0.6129 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 2.8148 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 -3.5177 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -2.2617 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7805 -3.6778 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0961 -3.2071 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 6.2391 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 6.9063 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 7.3695 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -0.8350 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 -1.2676 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1377 -1.9017 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 1 0 0 0 0 2 60 1 0 0 0 0 3 23 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 23 1 0 0 0 0 8 31 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 28 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 60193864 > 1 > 1 14 17 27 13 25 16 11 10 29 23 26 9 22 5 20 28 18 19 12 21 6 15 8 3 24 2 4 7 > 32 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 17 0.57 18 0.06 19 -0.15 2 -0.68 20 0.28 23 0.69 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 43 0.27 5 -0.51 50 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 60 0.4 7 0.03 8 -0.73 9 0.16 > 10.4 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 7 13 14 16 19 rings 6 16 19 24 28 29 30 rings 6 18 21 22 25 26 27 rings 6 6 9 12 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C4800000001 > 71.8332 > 71.232 > 10006869 2 18342735243031103205 10074138 170 18050551967995377746 10190108 129 18192730040275170040 10577160 183 11383828239638541974 1100329 8 18266448807235184380 11387372 6 17615119989284282122 11421498 54 18117292547340354636 11456790 92 18334303063896154011 12422481 6 17846508018859656702 12788726 201 18336560355896915414 13140716 1 18411976944813951108 13540713 5 18115039515609345380 13692114 37 18051136891735312377 14363568 33 17763466510298906829 14400156 188 17830188148220975562 14790565 3 17115233019132076261 14849402 71 17476654538411669137 14910700 183 17185594611766017128 15081414 286 17767409345752572005 15324884 4 17487348032089433038 15347590 135 18192988443220343080 15444296 121 18193562156145120334 15475509 8 17267544945669435092 15475509 84 18410015424754898275 19319366 153 17757277346587114310 20739085 24 17839196438718695181 21033648 29 16844748464320537683 21049683 118 16975855123736560113 25019877 29 10925718785625158037 4408954 64 17827399606919037115 4408954 87 15744194885720849354 474 4 17262729179977278247 504843 32 17975413520870423420 6086070 43 18267292313786523055 6679774 75 17036709750802835379 6697151 62 18122599877647697623 79837 15 17980200781976699073 86090 222 17026284620172855579 9896288 288 18267579109695190634 > 656.3 11.8 8.19 1.74 12.08 12.7 -0.1 -18.06 6.42 -8.6 4.33 -1.04 -1.16 -1.16 > 1405.151 > 363.8 > 2 5 10 $$$$