@MOLECULE 69872411 57 61 1 SMALL USER_CHARGES @ATOM 1 F1 -4.2065 1.3971 0.3828 F 1 noname -0.1631 2 O1 0.5543 2.1865 -0.0433 O.3 1 noname -0.3243 3 O2 8.4785 -2.9045 -2.6398 O.2 1 noname -0.2888 4 N1 4.7921 -1.5085 0.4400 N.3 1 noname -0.3028 5 N2 9.4290 -1.1309 -3.6482 N.3 1 noname 0.0441 6 N3 1.5488 1.3431 0.0976 N.2 1 noname -0.1522 7 N4 8.6372 1.0815 -3.1656 N.2 1 noname -0.2302 8 C1 1.8806 -1.0772 0.7249 C.3 1 noname 0.0672 9 C2 2.4352 -1.6574 -0.6140 C.3 1 noname -0.0318 10 C3 2.8551 -0.7368 1.9013 C.3 1 noname -0.0318 11 C4 3.8234 -2.3067 -0.4033 C.3 1 noname -0.0011 12 C5 4.2781 -0.4455 1.3655 C.3 1 noname -0.0011 13 C6 5.7075 -0.7520 -0.4178 C.3 1 noname 0.0025 14 C7 1.0890 0.1149 0.4197 C.2 1 noname 0.0781 15 C8 6.7431 -1.5757 -1.1944 C.3 1 noname -0.0083 16 C9 7.6426 -0.8375 -2.1055 C.2 1 noname 0.0734 17 C10 -0.2990 0.1746 0.4560 C.2 1 noname 0.0456 18 C11 10.1647 -2.1050 -4.4016 C.3 1 noname 0.0123 19 C12 9.4738 0.2361 -3.8586 C.2 1 noname -0.0138 20 C13 9.8576 -1.7221 -5.8843 C.3 1 noname -0.0390 21 C14 8.5256 -1.6659 -2.8016 C.2 1 noname 0.0599 22 C15 10.2567 0.7684 -5.0241 C.3 1 noname 0.0008 23 C16 10.2030 -0.2213 -6.2324 C.3 1 noname -0.0455 24 C17 7.7402 0.5739 -2.2891 C.2 1 noname 0.0468 25 C18 -0.5985 1.5206 0.1729 C.2 1 noname 0.0840 26 C19 -1.2966 -0.8070 0.7095 C.2 1 noname -0.0023 27 C20 6.8721 1.4704 -1.5313 C.3 1 noname -0.0217 28 C21 -1.9431 1.9903 0.1423 C.2 1 noname 0.0631 29 C22 -2.6471 -0.3481 0.6722 C.2 1 noname 0.0067 30 C23 -2.9604 1.0236 0.3983 C.2 1 noname 0.0451 31 H1 1.1805 -1.8351 1.0763 H 1 noname 0.0370 32 H2 2.4841 0.1352 2.4397 H 1 noname 0.0286 33 H3 2.9211 -1.6212 2.5350 H 1 noname 0.0286 34 H4 1.7408 -2.4023 -1.0025 H 1 noname 0.0286 35 H5 2.5708 -0.8194 -1.2978 H 1 noname 0.0286 36 H6 4.2834 0.5163 0.8526 H 1 noname 0.0430 37 H7 4.9861 -0.2830 2.1781 H 1 noname 0.0430 38 H8 3.6983 -3.2996 0.0288 H 1 noname 0.0430 39 H9 4.2614 -2.4683 -1.3882 H 1 noname 0.0430 40 H10 5.1322 -0.1420 -1.1142 H 1 noname 0.0434 41 H11 6.2585 -0.0432 0.2002 H 1 noname 0.0434 42 H12 6.2374 -2.3680 -1.7462 H 1 noname 0.0331 43 H13 7.3536 -2.1544 -0.5013 H 1 noname 0.0331 44 H14 9.7694 -3.0994 -4.1938 H 1 noname 0.0440 45 H15 11.2339 -1.9684 -4.2395 H 1 noname 0.0440 46 H16 8.8057 -1.9119 -6.0982 H 1 noname 0.0280 47 H17 10.4035 -2.3840 -6.5566 H 1 noname 0.0280 48 H18 9.8482 1.7329 -5.3261 H 1 noname 0.0342 49 H19 11.3037 0.8040 -4.7234 H 1 noname 0.0342 50 H20 9.4980 0.1507 -6.9759 H 1 noname 0.0271 51 H21 11.1954 -0.1877 -6.6821 H 1 noname 0.0271 52 H22 -1.0610 -1.7797 0.9061 H 1 noname 0.0631 53 H23 6.2641 2.0562 -2.2207 H 1 noname 0.0296 54 H24 6.2221 0.8839 -0.8820 H 1 noname 0.0296 55 H25 7.4820 2.1405 -0.9254 H 1 noname 0.0296 56 H26 -2.1666 2.9663 -0.0523 H 1 noname 0.0682 57 H27 -3.4047 -1.0092 0.8438 H 1 noname 0.0653 @BOND 1 1 30 1 2 2 6 1 3 2 25 1 4 3 21 2 5 4 11 1 6 4 12 1 7 4 13 1 8 5 18 1 9 5 19 1 10 5 21 1 11 6 14 2 12 7 19 2 13 7 24 1 14 8 9 1 15 8 10 1 16 8 14 1 17 8 31 1 18 9 11 1 19 9 34 1 20 9 35 1 21 10 12 1 22 10 32 1 23 10 33 1 24 11 38 1 25 11 39 1 26 12 36 1 27 12 37 1 28 13 15 1 29 13 40 1 30 13 41 1 31 14 17 1 32 15 16 1 33 15 42 1 34 15 43 1 35 16 21 1 36 16 24 2 37 17 25 2 38 17 26 1 39 18 20 1 40 18 44 1 41 18 45 1 42 19 22 1 43 20 23 1 44 20 46 1 45 20 47 1 46 22 23 1 47 22 48 1 48 22 49 1 49 23 50 1 50 23 51 1 51 24 27 1 52 25 28 1 53 26 29 2 54 26 52 1 55 27 53 1 56 27 54 1 57 27 55 1 58 28 30 2 59 28 56 1 60 29 30 1 61 29 57 1 @SUBSTRUCTURE 1 noname 1