@MOLECULE 178349 81 86 1 SMALL USER_CHARGES @ATOM 1 F1 -0.1743 2.3945 -7.8499 F 1 noname -0.1580 2 C1 0.9730 1.9798 -7.3980 C.2 1 noname 0.0539 3 C2 1.8401 1.1696 -8.2017 C.2 1 noname 0.0417 4 C3 1.4145 2.3133 -6.0869 C.2 1 noname 0.0296 5 N1 1.5010 1.0866 -9.5133 N.3 1 noname -0.1227 6 C4 3.0276 0.5498 -7.6958 C.2 1 noname -0.0114 7 C5 2.6941 1.8138 -5.6259 C.2 1 noname -0.0140 8 C6 2.3956 1.0112 -10.6113 C.2 1 noname 0.0400 9 C7 3.4456 0.8668 -6.3893 C.2 1 noname -0.0241 10 C8 3.2895 2.2568 -4.3879 C.2 1 noname 0.0740 11 O1 3.4753 1.6283 -10.7374 O.2 1 noname -0.2744 12 N2 1.8174 0.0830 -11.5564 N.3 1 noname -0.0581 13 N3 2.4416 2.3791 -3.3349 N.2 1 noname -0.2347 14 C9 4.6790 2.5348 -4.1431 C.2 1 noname 0.0430 15 C10 2.7193 0.2271 -12.6936 C.3 1 noname 0.0070 16 C11 2.7924 2.7140 -2.0672 C.2 1 noname 0.1041 17 C12 5.7185 2.4913 -5.2131 C.2 1 noname 0.0384 18 C13 5.0872 2.8507 -2.8114 C.2 1 noname 0.1077 19 C14 1.9108 0.0092 -13.9901 C.3 1 noname -0.0239 20 N4 4.1263 2.9220 -1.8401 N.2 1 noname -0.2059 21 N5 1.8090 2.8339 -1.1029 N.3 1 noname -0.0527 22 O2 5.9247 1.4803 -5.9187 O.2 1 noname -0.2883 23 N6 6.4794 3.7407 -5.3655 N.3 1 noname -0.0608 24 O3 6.4117 2.9929 -2.3995 O.3 1 noname -0.2253 25 C15 2.8906 -0.3725 -15.1449 C.3 1 noname -0.0254 26 C16 0.9411 1.2151 -14.2576 C.3 1 noname -0.0254 27 C17 0.5170 3.4218 -1.4991 C.3 1 noname 0.0325 28 C18 2.0951 2.3931 0.2646 C.3 1 noname 0.0325 29 C19 7.6463 3.7619 -4.4681 C.3 1 noname 0.0353 30 C20 6.1365 4.7807 -6.2537 C.3 1 noname 0.0034 31 C21 7.2406 4.0247 -2.9958 C.3 1 noname 0.0843 32 C22 2.6037 0.2600 -16.5434 C.3 1 noname 0.0470 33 C23 1.3888 2.1831 -15.3936 C.3 1 noname 0.0470 34 C24 -0.3515 3.8751 -0.2684 C.3 1 noname 0.0713 35 C25 1.0425 2.9297 1.3089 C.3 1 noname 0.0713 36 C26 5.2099 5.7712 -5.5458 C.3 1 noname -0.0519 37 C27 8.4986 4.2218 -2.1475 C.3 1 noname -0.0342 38 C28 6.3825 5.2913 -3.0172 C.3 1 noname -0.0342 39 O4 1.9400 1.5536 -16.5826 O.3 1 noname -0.3812 40 O5 0.5315 4.1990 0.8334 O.3 1 noname -0.3721 41 C29 -1.1786 2.7188 0.3199 C.3 1 noname -0.0229 42 C30 -0.2438 2.0809 1.3697 C.3 1 noname -0.0229 43 H1 0.7870 2.9371 -5.4503 H 1 noname 0.0660 44 H2 0.5059 1.0804 -9.6856 H 1 noname 0.1386 45 H3 3.6049 -0.1531 -8.2965 H 1 noname 0.0640 46 H4 4.3339 0.3884 -5.9768 H 1 noname 0.0630 47 H5 1.0040 -0.5064 -11.4508 H 1 noname 0.1323 48 H6 3.0581 1.2630 -12.6795 H 1 noname 0.0436 49 H7 3.4425 -0.5841 -12.6088 H 1 noname 0.0436 50 H8 1.2405 -0.8441 -13.8869 H 1 noname 0.0317 51 H9 3.8587 0.0274 -14.8431 H 1 noname 0.0293 52 H10 2.7640 -1.4460 -15.2849 H 1 noname 0.0293 53 H11 0.0079 0.7721 -14.6055 H 1 noname 0.0293 54 H12 0.9542 1.8125 -13.3460 H 1 noname 0.0293 55 H13 0.7792 4.3201 -2.0580 H 1 noname 0.0462 56 H14 -0.0190 2.6105 -1.9917 H 1 noname 0.0462 57 H15 1.9983 1.3079 0.2315 H 1 noname 0.0462 58 H16 3.0559 2.8474 0.5065 H 1 noname 0.0462 59 H17 8.0617 2.7551 -4.5126 H 1 noname 0.0465 60 H18 8.2443 4.6130 -4.7939 H 1 noname 0.0465 61 H19 7.0737 5.2912 -6.4757 H 1 noname 0.0433 62 H20 5.5736 4.3019 -7.0550 H 1 noname 0.0433 63 H21 3.5749 0.4601 -16.9960 H 1 noname 0.0566 64 H22 1.8963 -0.4026 -17.0419 H 1 noname 0.0566 65 H23 0.4896 2.6832 -15.7532 H 1 noname 0.0566 66 H24 2.2177 2.7701 -14.9981 H 1 noname 0.0566 67 H25 -0.9626 4.7250 -0.5721 H 1 noname 0.0616 68 H26 1.5367 3.0067 2.2774 H 1 noname 0.0616 69 H27 5.3147 5.6592 -4.4666 H 1 noname 0.0243 70 H28 5.4773 6.7880 -5.8332 H 1 noname 0.0243 71 H29 4.1775 5.5720 -5.8332 H 1 noname 0.0243 72 H30 8.2344 4.1804 -1.0908 H 1 noname 0.0260 73 H31 9.2165 3.4335 -2.3737 H 1 noname 0.0260 74 H32 8.9410 5.1920 -2.3737 H 1 noname 0.0260 75 H33 6.1707 5.6040 -1.9948 H 1 noname 0.0260 76 H34 6.9196 6.0852 -3.5361 H 1 noname 0.0260 77 H35 5.4460 5.0869 -3.5361 H 1 noname 0.0260 78 H36 -2.0295 3.1510 0.8464 H 1 noname 0.0294 79 H37 -1.3419 1.9881 -0.4724 H 1 noname 0.0294 80 H38 0.0038 1.0756 1.0291 H 1 noname 0.0294 81 H39 -0.6944 2.2284 2.3512 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 19 25 1 27 19 26 1 28 21 27 1 29 21 28 1 30 23 29 1 31 23 30 1 32 24 31 1 33 25 32 1 34 26 33 1 35 27 34 1 36 28 35 1 37 29 31 1 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 41 42 1 48 4 43 1 49 5 44 1 50 6 45 1 51 9 46 1 52 12 47 1 53 15 48 1 54 15 49 1 55 19 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 27 55 1 61 27 56 1 62 28 57 1 63 28 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 30 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 36 71 1 77 37 72 1 78 37 73 1 79 37 74 1 80 38 75 1 81 38 76 1 82 38 77 1 83 41 78 1 84 41 79 1 85 42 80 1 86 42 81 1 @SUBSTRUCTURE 1 noname 1