@MOLECULE 172260 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 3.3470 5.4796 2.1258 F 1 noname -0.1570 2 C1 2.2624 5.4517 2.8438 C.2 1 noname 0.0637 3 C2 0.9910 5.8213 2.2974 C.2 1 noname 0.0393 4 C3 2.2825 5.0525 4.2098 C.2 1 noname 0.0195 5 C4 0.7828 6.1214 0.8677 C.2 1 noname 0.0311 6 C5 -0.2070 5.8948 3.0622 C.2 1 noname -0.0003 7 C6 1.0667 5.0256 5.0235 C.2 1 noname -0.0104 8 O1 -0.0593 6.9741 0.5124 O.2 1 noname -0.2914 9 N1 1.5831 5.3998 -0.1300 N.3 1 noname -0.0634 10 C7 -0.1529 5.4909 4.4211 C.2 1 noname -0.0350 11 C8 1.0437 4.5191 6.4112 C.2 1 noname -0.0052 12 C9 1.5575 5.9958 -1.4812 C.3 1 noname 0.0189 13 C10 1.8591 3.9342 -0.0990 C.3 1 noname 0.0189 14 C11 0.0752 4.8714 7.4457 C.2 1 noname 0.0144 15 C12 2.0851 3.5859 6.7431 C.2 1 noname -0.0206 16 C13 3.0607 6.0511 -1.8522 C.3 1 noname 0.0116 17 C14 3.3742 3.8494 -0.4539 C.3 1 noname 0.0116 18 C15 -0.9867 5.6571 7.3528 C.1 1 noname -0.0194 19 C16 0.2312 4.3462 8.7520 C.2 1 noname 0.0216 20 C17 2.1968 3.0805 8.0584 C.2 1 noname -0.0093 21 N2 3.8059 4.7676 -1.5709 N.3 1 noname -0.3004 22 C18 -1.9684 6.3581 7.3131 C.1 1 noname -0.0287 23 N3 1.2759 3.4948 8.9867 N.2 1 noname -0.2584 24 C19 -0.6983 4.7040 9.8196 C.3 1 noname 0.0440 25 C20 5.2056 5.1363 -1.3186 C.3 1 noname 0.0012 26 C21 -3.0458 7.1379 7.2489 C.2 1 noname -0.0258 27 C22 0.0677 5.3834 10.9564 C.3 1 noname -0.0597 28 C23 5.7783 5.8380 -2.5517 C.3 1 noname -0.0285 29 C24 -3.4855 7.6413 5.9845 C.2 1 noname 0.0129 30 C25 -3.7838 7.4954 8.4255 C.2 1 noname -0.0244 31 C26 7.2359 6.2220 -2.2890 C.3 1 noname -0.0489 32 C27 6.9100 4.9928 -3.1398 C.3 1 noname -0.0489 33 N4 -4.6077 8.4502 5.9740 N.2 1 noname -0.2633 34 C28 -4.9391 8.3316 8.3908 C.2 1 noname -0.0315 35 C29 -5.3226 8.7979 7.1012 C.2 1 noname 0.0172 36 N5 -6.3975 9.5889 6.9805 N.3 1 noname -0.1209 37 H1 3.2420 4.7635 4.6388 H 1 noname 0.0660 38 H2 -1.1381 6.2497 2.6204 H 1 noname 0.0631 39 H3 -1.0662 5.5391 5.0140 H 1 noname 0.0629 40 H4 1.0560 5.2890 -2.1423 H 1 noname 0.0449 41 H5 1.1796 7.0135 -1.3841 H 1 noname 0.0449 42 H6 1.7208 3.5976 0.9285 H 1 noname 0.0449 43 H7 1.2846 3.4766 -0.9044 H 1 noname 0.0449 44 H8 2.7991 3.2574 5.9878 H 1 noname 0.0645 45 H9 3.1048 6.1794 -2.9338 H 1 noname 0.0444 46 H10 3.5109 6.7961 -1.1962 H 1 noname 0.0444 47 H11 3.9150 4.1989 0.4255 H 1 noname 0.0444 48 H12 3.5441 2.8418 -0.8334 H 1 noname 0.0444 49 H13 2.9805 2.3823 8.3521 H 1 noname 0.0839 50 H14 -1.3762 5.4426 9.3918 H 1 noname 0.0329 51 H15 -1.0906 3.7623 10.2036 H 1 noname 0.0329 52 H16 5.1844 5.8647 -0.5079 H 1 noname 0.0433 53 H17 5.7471 4.1985 -1.1947 H 1 noname 0.0433 54 H18 0.5047 4.6240 11.6048 H 1 noname 0.0234 55 H19 0.8602 6.0052 10.5398 H 1 noname 0.0234 56 H20 -0.6159 6.0052 11.5345 H 1 noname 0.0234 57 H21 4.8986 6.3454 -2.9477 H 1 noname 0.0316 58 H22 -2.9758 7.4132 5.0483 H 1 noname 0.0853 59 H23 -3.4513 7.1139 9.3909 H 1 noname 0.0637 60 H24 7.6009 7.0913 -2.8359 H 1 noname 0.0270 61 H25 7.6044 6.0161 -1.2840 H 1 noname 0.0270 62 H26 7.0775 4.0286 -2.6598 H 1 noname 0.0270 63 H27 7.0740 5.1038 -4.2116 H 1 noname 0.0270 64 H28 -5.4929 8.5970 9.2913 H 1 noname 0.0656 65 H29 -6.2841 10.5915 6.9350 H 1 noname 0.1257 66 H30 -7.3210 9.1825 6.9350 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 2 37 31 32 1 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 20 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 34 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1