@MOLECULE 71599640 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 0.3108 -8.6016 9.5793 S 1 noname -0.0354 2 F1 -10.9141 -0.1144 -3.2239 F 1 noname -0.1655 3 O1 -0.6909 -4.9671 6.1766 O.3 1 noname -0.2716 4 O2 -5.1837 -4.2597 -2.5116 O.2 1 noname -0.2735 5 O3 0.3168 -8.6795 11.1673 O.2 1 noname -0.1970 6 O4 -0.9618 -9.3704 9.0157 O.2 1 noname -0.1970 7 N1 -1.6699 -3.1267 4.9605 N.3 1 noname -0.0882 8 N2 -6.6503 -4.0241 -0.8303 N.3 1 noname -0.1379 9 N3 0.1061 -3.0008 7.9025 N.3 1 noname 0.0504 10 N4 -1.5650 -3.3615 6.2288 N.2 1 noname -0.3323 11 N5 0.2976 -2.4071 5.5974 N.2 1 noname -0.1611 12 C1 -7.4515 -4.5266 -3.0640 C.3 1 noname 0.0552 13 C2 -2.5702 -3.0286 2.7365 C.2 1 noname -0.0113 14 C3 -8.3957 -3.3235 -3.1076 C.2 1 noname -0.0524 15 C4 -3.5995 -3.2797 1.8367 C.2 1 noname -0.0400 16 C5 -6.3704 -4.2629 -2.1188 C.2 1 noname 0.1325 17 C6 -0.5142 -2.5300 4.5481 C.2 1 noname 0.0274 18 C7 -5.6580 -3.7820 0.0371 C.2 1 noname -0.0182 19 C8 -2.7227 -3.4004 4.1160 C.2 1 noname -0.0469 20 C9 -6.8914 -4.7542 -4.3929 C.3 1 noname -0.0500 21 C10 0.1530 -4.2837 8.2866 C.2 1 noname 0.0314 22 C11 -1.3627 -2.3995 2.2803 C.2 1 noname 0.0103 23 C12 0.2502 -6.9453 9.0834 C.2 1 noname 0.0002 24 C13 -4.7706 -3.8884 2.2726 C.2 1 noname -0.0369 25 C14 -3.4576 -2.9222 0.5010 C.2 1 noname -0.0369 26 C15 -0.3592 -2.9268 6.6481 C.2 1 noname 0.1043 27 C16 -0.2951 -2.1359 3.1996 C.2 1 noname 0.0215 28 C17 -5.7999 -4.1395 1.3728 C.2 1 noname -0.0313 29 C18 -4.4869 -3.1733 -0.3988 C.2 1 noname -0.0313 30 C19 -0.2512 -5.2860 7.4125 C.2 1 noname 0.0251 31 C20 -9.7345 -3.4781 -2.7674 C.2 1 noname -0.0375 32 C21 -7.9146 -2.0759 -3.4873 C.2 1 noname -0.0375 33 C22 -0.2025 -6.6168 7.8109 C.2 1 noname 0.0402 34 C23 0.6057 -4.6121 9.5591 C.2 1 noname -0.0217 35 C24 0.6544 -5.9429 9.9575 C.2 1 noname 0.0022 36 C25 -10.5923 -2.3850 -2.8071 C.2 1 noname -0.0065 37 C26 -8.7724 -0.9829 -3.5270 C.2 1 noname -0.0065 38 C27 1.8076 -9.3663 8.9354 C.3 1 noname 0.0505 39 C28 -10.1112 -1.1374 -3.1868 C.2 1 noname 0.0230 40 C29 0.1388 -5.5861 5.2046 C.3 1 noname 0.0424 41 H1 -8.0041 -5.4109 -2.7463 H 1 noname 0.0444 42 H2 -3.5742 -3.8479 4.4552 H 1 noname 0.0820 43 H3 -6.2187 -5.6113 -4.3618 H 1 noname 0.0241 44 H4 -7.6985 -4.9511 -5.0985 H 1 noname 0.0241 45 H5 -6.3388 -3.8700 -4.7106 H 1 noname 0.0241 46 H6 -7.5711 -4.0266 -0.5255 H 1 noname 0.1371 47 H7 -1.2644 -2.1394 1.2990 H 1 noname 0.0630 48 H8 -4.8748 -4.1508 3.2528 H 1 noname 0.0629 49 H9 -2.5982 -2.4755 0.1811 H 1 noname 0.0629 50 H10 0.5733 -1.6905 2.9031 H 1 noname 0.0660 51 H11 -6.6593 -4.5862 1.6927 H 1 noname 0.0639 52 H12 -4.3827 -2.9110 -1.3790 H 1 noname 0.0639 53 H13 0.9971 -2.6193 7.9399 H 1 noname 0.1374 54 H14 -0.4991 -7.3524 7.1695 H 1 noname 0.0667 55 H15 -10.0875 -4.3936 -2.4888 H 1 noname 0.0626 56 H16 -6.9321 -1.9625 -3.7369 H 1 noname 0.0626 57 H17 0.9023 -3.8765 10.2005 H 1 noname 0.0640 58 H18 0.9866 -6.1839 10.8913 H 1 noname 0.0639 59 H19 -11.5748 -2.4984 -2.5575 H 1 noname 0.0653 60 H20 -8.4194 -0.0674 -3.8056 H 1 noname 0.0653 61 H21 1.5390 -10.1744 8.2550 H 1 noname 0.0430 62 H22 2.3951 -9.7670 9.7614 H 1 noname 0.0430 63 H23 2.3951 -8.6206 8.3998 H 1 noname 0.0430 64 H24 -0.2162 -5.3285 4.2068 H 1 noname 0.0535 65 H25 0.1054 -6.6678 5.3342 H 1 noname 0.0535 66 H26 1.1642 -5.2370 5.3268 H 1 noname 0.0535 @BOND 1 1 5 2 2 1 6 2 3 1 23 1 4 1 38 1 5 2 39 1 6 3 30 1 7 3 40 1 8 4 16 2 9 7 10 1 10 7 17 1 11 7 19 1 12 8 16 1 13 8 18 1 14 8 46 1 15 9 21 1 16 9 26 1 17 9 53 1 18 10 26 2 19 11 17 2 20 11 26 1 21 12 14 1 22 12 16 1 23 12 20 1 24 12 41 1 25 13 15 1 26 13 19 2 27 13 22 1 28 14 31 2 29 14 32 1 30 15 24 2 31 15 25 1 32 17 27 1 33 18 28 2 34 18 29 1 35 19 42 1 36 20 43 1 37 20 44 1 38 20 45 1 39 21 30 2 40 21 34 1 41 22 27 2 42 22 47 1 43 23 33 2 44 23 35 1 45 24 28 1 46 24 48 1 47 25 29 2 48 25 49 1 49 27 50 1 50 28 51 1 51 29 52 1 52 30 33 1 53 31 36 1 54 31 55 1 55 32 37 2 56 32 56 1 57 33 54 1 58 34 35 2 59 34 57 1 60 35 58 1 61 36 39 2 62 36 59 1 63 37 39 1 64 37 60 1 65 38 61 1 66 38 62 1 67 38 63 1 68 40 64 1 69 40 65 1 70 40 66 1 @SUBSTRUCTURE 1 noname 1