52340652 -OEChem-05122403023D 55 57 0 0 0 0 0 0 0999 V2000 -7.0508 -0.5162 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -1.1517 0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 -2.2605 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 2.7852 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 3.1116 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2515 -2.6743 0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 0.7565 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 2.8786 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 0.9336 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3369 0.1954 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7974 -0.2469 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1507 -0.0242 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 0.9168 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3888 -0.9949 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 0.0562 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0474 2.1690 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 2.3916 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 0.3376 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 0.3340 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 -0.9765 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1433 0.1766 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 -0.8394 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7405 0.9454 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -1.0516 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 1.1383 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.6400 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 0.5498 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -1.7280 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 -0.5749 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 -1.4661 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4991 -1.5273 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6180 -2.0038 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1298 0.8468 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1305 0.8009 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9922 -0.8642 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0066 -0.8660 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5639 -1.5886 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5497 -1.6276 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 -0.7467 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 -1.1388 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0117 0.9096 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 3.8907 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7809 0.6056 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5794 1.5662 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5933 1.5690 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 1.9470 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -1.7274 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 2.2221 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 -2.7241 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 1.2107 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6432 -2.4672 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0460 -0.3691 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 -0.9801 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2341 -2.2436 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4631 -2.6744 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 30 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 42 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 23 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 39 1 0 0 0 0 20 28 1 0 0 0 0 20 40 1 0 0 0 0 21 29 2 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 52340652 > 1 > 1 18 8 12 7 15 6 13 11 14 16 5 4 10 9 17 2 3 > 40 1 -0.43 12 0.12 13 0.03 14 0.28 15 0.62 16 0.69 17 0.62 18 0.1 19 -0.05 2 -0.57 20 -0.15 21 -0.15 22 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.63 31 0.08 32 0.28 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.24 8 -0.49 9 -0.6 > 9.4 > 12 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 6 12 20 21 28 29 31 rings 6 18 22 24 25 26 27 rings 6 7 8 13 15 16 17 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 17 > 031EA7AC00000001 > 115.3085 > 60.897 > 10 15 11455890256532442182 10162869 55 11383826070447455435 10209105 3 18338234843244480414 10411042 1 18410293576477246916 11456790 92 17846228778162226659 12013929 2 18334011684708572707 12089408 11 18201440320615292005 12522641 24 17418369221370632138 12741549 16 16988840566809801177 12758862 56 18334572482266220473 13685833 64 18412263943635516890 13947934 56 18409727348372067465 14117953 113 18272656748944253495 14202775 3 18336550530078015219 14216079 64 18413109446391677574 14251764 46 18060700581069593691 15289351 153 18341609292877240049 15347591 1 18120939662534128111 19841028 212 18408884070687885586 20028762 73 18342459236460708006 20105231 36 17895201022000939299 21130935 74 18197780110182218883 21267235 1 18409731755403392048 21792934 111 18202558488436699377 22224240 67 11312057647018300228 232437 2 18409167715056032075 23559900 14 18193553587685728753 2835820 33 10447917392276780317 3004659 81 18186801392321657744 3103668 31 18114456748229525661 3383291 50 18410293635594323058 4073 2 17897165946966373994 439807 62 18333171665534074382 5381727 24 18412826920456585511 6081469 158 18186238424887726509 6201320 215 16773243865234770633 6438161 24 18409165515753058742 9663363 56 18408601453666748130 9937071 3 18272655640753312115 > 608.39 36.16 2.69 0.75 59.15 1.31 0.04 -16.91 -1.36 -3.63 0.14 -1.06 -0.16 0.08 > 1298.587 > 334.3 > 2 5 10 $$$$