11957499 -OEChem-04272401023D 75 79 0 1 0 0 0 0 0999 V2000 2.5380 0.2276 -0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 2.0764 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 2.3130 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -1.8871 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 -2.0308 1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 -1.9626 1.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 0.4241 1.7995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 -3.8862 1.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 -0.6202 -0.9155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 1.5698 -0.2200 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9834 2.5149 -1.4374 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5869 0.9050 -2.8399 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8360 2.3691 -2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 1.5082 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.0870 -1.5528 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5780 1.2874 2.7019 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8016 0.7452 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 1.3090 1.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1979 -1.4027 -1.8042 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1220 3.9947 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 0.3784 -3.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 1.8892 2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 2.6595 3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 -1.6313 -2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -2.1626 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 1.4735 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -3.1897 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -3.5655 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 0.5559 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 1.7112 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -4.7535 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 -4.5750 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -0.2488 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 2.1473 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 0.1586 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 1.3331 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 -1.4663 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7431 -0.2559 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 2.2129 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 0.8855 -3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 2.7816 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 2.9637 -3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 2.5128 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 1.0176 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 0.4693 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 0.6015 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 0.7957 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -0.3166 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 0.2751 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 -1.8026 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 4.3621 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 4.6094 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 4.1703 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -0.5779 -4.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 1.0763 -4.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 0.2333 -3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 1.5313 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 2.9848 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 3.4355 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 2.6228 3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 2.9744 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -1.1182 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -2.6992 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 -1.2920 -3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -3.7955 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -3.2007 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -5.4175 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 -5.1135 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 3.0570 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 1.6614 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0514 -1.4744 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2346 0.7046 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 -0.2220 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5349 -1.0068 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 -2.8511 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 25 2 0 0 0 0 5 37 1 0 0 0 0 5 75 1 0 0 0 0 6 37 2 0 0 0 0 7 26 2 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 8 65 1 0 0 0 0 9 35 1 0 0 0 0 9 38 1 0 0 0 0 9 71 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 36 70 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > 11957499 > 1 > 3 66 47 1 36 19 58 10 46 17 15 68 21 57 52 33 69 49 63 54 11 9 48 6 65 45 22 39 55 40 18 51 42 4 26 16 25 2 67 20 44 64 56 37 62 38 60 28 12 5 53 35 24 32 59 43 13 30 23 41 29 14 8 27 31 7 61 34 50 > 36 1 -0.56 10 0.56 15 0.28 18 0.28 19 0.06 2 -0.56 22 0.18 25 0.59 26 0.3 27 -0.24 28 -0.15 29 0.23 3 -0.28 30 0.14 31 -0.3 32 -0.15 33 0.09 34 -0.15 35 0.1 36 -0.15 37 0.63 38 0.37 4 -0.57 5 -0.65 6 -0.57 65 0.27 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.4 75 0.5 8 0.03 9 -0.87 > 9 > 16 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 5 6 37 anion 5 3 7 26 29 30 rings 5 8 27 28 31 32 rings 6 1 10 11 12 13 15 rings 6 2 10 14 16 17 18 rings 6 29 30 33 34 35 36 rings > 38 > 7 > 0 > 0 > 0 > 0 > 1 > 35 > 00B674FB00000003 > 98.1376 > 81.412 > 11434127 23 14928499936739694798 12156800 1 17336463520067423020 12166972 35 18265331699453736743 13165054 342 17764302139209629448 133893 2 18196955304367270160 14068700 675 18053934066095277667 20600515 1 17692544316381856698 20764821 26 17979630470623184999 20775530 9 18121795931955687403 23419403 2 17619879809442895088 23559900 14 18188209802181864859 25222932 49 17773012350065546431 35225 105 18052822743211953118 4280585 95 17902222317865519274 44802255 64 17392796908749480868 460360 51 18339934697485736065 469060 322 18123169467482687791 513532 50 17313101934428643661 550186 7 14571328021542519222 6669772 16 17844795074923595544 86090 222 17768829897959728179 > 731.86 10.23 5.23 3.34 18.73 5.38 -0.86 2.26 -0.98 -7.94 1.06 -2.14 -1.67 0.56 > 1584.814 > 399.2 > 2 5 10 $$$$