94320 -OEChem-04262405283D 85 89 0 1 0 0 0 0 0999 V2000 6.6623 0.4414 0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 1.8609 -1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3512 2.4136 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 2.9187 -0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8612 2.6030 1.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -1.2489 -0.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4436 0.0027 -0.6057 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8959 0.1068 -0.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3469 -0.9111 0.6260 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1178 -0.9543 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9523 -2.1713 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -2.3251 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -1.0189 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 0.1420 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 0.1344 -0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1726 -1.2490 -0.7181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2652 -2.1706 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 1.4058 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -2.4256 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 1.0459 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -2.0171 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 0.4315 0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6469 -0.4535 -2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 1.3896 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -0.3326 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 1.0145 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 0.6531 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -1.5287 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 0.8453 0.8732 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4297 -0.2894 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -1.7527 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -1.7937 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -1.2317 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4181 0.9329 2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 2.1670 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2581 1.6642 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 1.7009 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 0.6232 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -0.4967 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -3.1710 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 -1.7835 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -2.9759 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.8550 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 0.8559 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 -2.0806 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -3.0695 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.8414 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 2.1009 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -2.6618 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -3.3402 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -2.2385 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 -2.9990 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -1.4761 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 0.8074 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 0.0217 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -1.5298 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -0.1970 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 1.1503 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 2.4194 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -0.0379 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -1.0725 2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 0.5624 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 1.7291 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 -0.0725 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 1.5818 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 -1.9099 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -2.3230 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6637 0.0462 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3930 -0.5792 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 -1.9344 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -2.7308 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1614 -1.1846 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.4073 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -2.8639 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -1.7072 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 -1.0405 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 -2.1922 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1020 -0.4540 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 1.0787 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 0.0159 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0040 1.7718 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5301 3.2696 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2396 1.5357 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2039 0.9420 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9699 2.6836 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 36 1 0 0 0 0 2 20 2 0 0 0 0 3 35 1 0 0 0 0 3 82 1 0 0 0 0 4 35 2 0 0 0 0 5 36 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 22 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 26 2 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 36 37 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 M END > 94320 > 0.8 > 1 3 2 > 18 1 -0.43 14 -0.28 15 0.14 2 -0.57 20 0.49 22 0.28 26 -0.14 29 0.06 3 -0.65 35 0.66 36 0.66 37 0.06 4 -0.57 5 -0.57 63 0.15 8 0.06 82 0.5 9 0.14 > 5.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 13 31 32 hydrophobe 3 3 4 35 anion 6 15 16 27 28 29 30 rings 6 6 7 8 10 11 12 rings 6 6 8 9 14 20 26 rings 6 7 10 13 18 22 24 rings 6 9 14 15 16 17 19 rings > 37 > 9 > 0 > 0 > 0 > 0 > 1 > 5 > 0001707000000001 > 166.7806 > 55.971 > 10 15 18335423456605110721 10906281 52 17894923957454318678 11135926 11 18113892767367232510 11456790 92 18335133194747798928 11991303 11 15410606047239805364 12035758 1 17385730209287318091 12236239 1 18343019982446838979 12422481 6 18263079933788474903 12788726 201 17703514277215376497 13383665 225 18115043952474482764 13690498 29 17130975633697732735 13782708 43 13912328983988119689 13811026 1 18114177536472751399 13911987 19 16056883533280892397 14028597 1 16298661698695230456 14251764 18 18334293197321974778 14394314 77 18409168796797499329 14849402 71 18337955704914679720 14856354 85 17417809591305825391 15183329 4 18408044004944135607 15461852 350 17418085547323381365 1577012 14 18413666916003752362 15840311 113 18337957783941984477 16112460 7 18334575741708729714 16994733 274 18412258437092104232 17349148 13 17675926482101658919 17980427 23 18341614849509457781 18603816 31 13695872592679142689 20511986 3 18341886381689729147 21033648 144 18260821614035372343 21130935 74 18333730204235193850 21298829 104 18408323311173358288 21756936 100 18408042927487560683 21792934 111 17749662983219177676 21792961 116 14117534129789923908 23559900 14 18188483717852324976 23569914 152 11955277275533766345 23569943 247 17169816791585565251 23576562 1 15122924310189411249 24771293 8 18335418024062500508 25269216 80 17274530040635869775 2838139 119 18340204193054878284 3383291 50 17022910072635627635 34797466 226 17561090236743918694 4073 2 18260552255446396250 4093350 32 18060424595461903966 4169191 19 18409163324707983765 5028188 123 18269282417237448764 504579 68 12895075110888721524 5104073 3 18260267472959499155 5265222 85 17846494893434403590 57527295 17 14261078615559647407 5758199 1 18408603691043866576 6086070 43 17561073743890355777 6328613 192 18342457032508897937 7226269 152 18202567246523699945 > 732.1 19.99 2.78 1.64 10.64 0.33 -0.06 12.44 4.57 -0.26 0.07 -0.72 -0.16 -0.99 > 1559.438 > 401 > 2 5 10 $$$$