60183896 -OEChem-04232423463D 83 87 0 1 0 0 0 0 0999 V2000 0.1474 -1.3058 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 -0.4775 -1.9617 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -4.6669 -1.8818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -2.7978 -0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -1.5787 0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 -2.0876 1.6126 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 1.4232 0.9035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -2.6280 1.6156 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0838 -1.8845 1.3373 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6495 -1.6939 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 -2.8241 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -2.7931 -0.5195 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4437 -3.2269 3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 0.8091 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 -0.4369 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 1.6561 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -0.1987 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 2.7889 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 1.3641 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 2.6117 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 0.4834 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -3.2722 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -2.5401 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 -2.1552 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 -1.3377 2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 -1.4241 0.9654 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5106 0.9598 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 3.9492 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 1.9824 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 3.5373 2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 0.2220 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 4.8833 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 1.7175 -3.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 4.6784 2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 0.8353 -3.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -0.0173 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 -2.2171 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 1.0553 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 0.2015 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 2.3470 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 1.4930 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 2.5658 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -3.4597 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 -1.0775 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -0.7226 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -2.0634 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -3.5359 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -3.4149 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 -3.5724 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -4.0381 3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -3.6595 3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -2.4636 3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 0.5168 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -0.5240 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -3.1264 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -2.7706 -2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 -1.8494 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 -3.4803 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 -2.1321 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -0.3162 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 -1.3224 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -1.8086 3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 -1.3630 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 0.5422 2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 0.2181 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 1.8114 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 4.1230 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 2.6679 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 3.3846 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 -0.4623 -2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 5.7780 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 2.1961 -4.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 5.4161 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 0.6248 -4.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -4.9382 -2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 -2.5015 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9812 -3.1600 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8350 -1.6746 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 0.9132 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 -0.6027 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 3.1829 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 1.6633 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 3.5713 -1.0699 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 > 60183896 > 1 > 4 17 18 19 25 23 29 36 32 31 15 20 7 12 35 10 14 21 5 28 9 2 30 22 11 24 26 37 3 34 8 13 1 33 16 27 6 > 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 > 0396555800000004 > 136.4331 > 55.912 > 10439779 11 18189038919347349530 11513181 2 18263380216348406143 11582403 64 16984632933104249732 12128747 34 18411982502539120308 12156800 1 16322943133452682726 12422481 6 17604969494960811465 12788726 201 17978514126844463698 13583140 156 18271802475617376653 15444296 8 17412776941754071886 15968369 153 17916287369972253432 17974551 9 18410301311016768285 20764821 26 16878767306801883023 22121540 332 18192715763994029364 22149856 69 17827948397077654523 24941158 1 18130506422184938654 469060 322 16978410866060517653 508180 173 18335711489849137915 508706 21 17676491653286343379 550186 83 16153704314813568861 563151 74 18059845225215383680 77296 10 18272643589412222447 > 825.92 10.09 6.02 3.38 11.61 1.92 2.08 -2.58 -0.9 -4.85 -2.9 -0.98 0.83 3.72 > 1781.003 > 454 > 2 5 10 $$$$