60183805 -OEChem-04242419213D 83 87 0 1 0 0 0 0 0999 V2000 0.9776 -0.8314 1.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 1.4769 -2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 2.7052 -2.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 0.9720 1.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 2.1644 -0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 -0.7574 0.5135 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 1.4062 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 1.2258 1.4801 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2239 -0.2448 0.9809 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9332 2.0612 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -1.0369 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 2.9511 -1.1226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4149 1.3180 3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 0.7822 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 1.4887 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -0.5785 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -2.1585 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.7749 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 -1.5717 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 0.4864 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -2.3064 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 2.0612 -2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 4.0732 -1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 0.3011 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -1.5874 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 0.6294 -0.2088 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2249 2.8427 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 -1.9054 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -1.7910 -2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 0.6768 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -3.2477 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 -1.7312 1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -2.7260 -3.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7617 -0.4583 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 -3.4531 -2.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8592 -0.0988 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 2.1410 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7255 -0.4473 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 -0.4187 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9170 -1.1157 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3754 -1.0870 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2418 -1.4356 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 1.7063 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -0.2384 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 3.0877 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 1.6399 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -0.8392 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 -2.1168 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 3.4262 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 2.3654 3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 0.9167 3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 0.7940 3.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 -2.8655 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -2.4585 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 1.8516 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 1.1097 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 3.7256 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 4.6595 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 4.7566 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -2.6082 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 -1.6434 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -1.1536 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 0.3557 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 3.1057 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 3.3610 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 3.1265 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -2.9049 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 -1.2329 -2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 1.6641 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 -3.8342 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 -2.5999 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -2.8868 -4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6282 -0.3447 2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 -4.1839 -3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 2.0995 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2635 2.5046 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 2.6930 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 2.3976 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4835 -0.2028 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5472 -0.1524 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 -1.3868 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6307 -1.3331 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1699 -1.9553 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 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 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 60183805 > 1 > 1 60 54 15 64 46 7 31 58 57 9 12 66 29 24 43 62 38 22 19 47 32 51 63 56 34 4 41 45 20 36 49 53 68 44 27 10 37 21 17 50 67 40 25 26 65 55 39 33 5 13 35 42 8 23 52 11 59 18 48 3 2 16 14 28 30 6 61 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 039654FD00000001 > 133.6078 > 55.912 > 11115154 58 13190335738650499454 11828532 37 17096096908655907955 12156800 1 17189749950292603786 12422481 6 18410848837816092552 12977781 61 17832697981485291982 13726171 33 12390354224529670954 13811026 1 17894343384959801888 15183329 4 18131358539949935449 15274700 34 18193848265629920715 15297060 5 17203319035944397754 15320295 40 17894900828601716889 18365409 1 17488175096456143655 19319366 153 17918270931276650327 1979834 28 18272099291757943071 21223535 225 18041556941907522701 22149856 69 17560261158307540147 24771750 20 17913768594411642009 3380486 77 17894928312550812776 4066623 53 17385722504543705885 4340502 62 17346597469758670414 46194498 28 18336554888930763253 513532 50 18337964406312238630 > 825.92 17.21 3.82 2.69 27.26 0.53 0.81 -5.87 -8.94 -2.49 2.95 -1.42 -0.05 0.84 > 1781.652 > 453 > 2 5 10 $$$$