@MOLECULE 116032 64 67 1 SMALL USER_CHARGES @ATOM 1 F1 2.7819 -1.7416 3.2423 F 1 noname -0.1568 2 C1 1.6594 -1.0839 3.2344 C.2 1 noname 0.0676 3 C2 1.3581 -0.1205 4.2368 C.2 1 noname 0.0465 4 C3 0.6870 -1.2971 2.2280 C.2 1 noname 0.0321 5 C4 2.3776 0.0702 5.2741 C.2 1 noname 0.0322 6 C5 0.1336 0.6139 4.2965 C.2 1 noname 0.0037 7 C6 -0.5499 -0.5666 2.2197 C.2 1 noname -0.0001 8 O1 2.7745 -0.9010 5.9536 O.2 1 noname -0.2913 9 N1 2.9389 1.4369 5.5123 N.3 1 noname -0.0639 10 C7 -0.8156 0.3989 3.2679 C.2 1 noname -0.0216 11 C8 -1.5361 -0.8116 1.1787 C.2 1 noname 0.0476 12 C9 3.7221 1.3854 6.7544 C.3 1 noname 0.0218 13 C10 2.0082 2.5416 5.8572 C.3 1 noname 0.0077 14 N2 -2.6541 -0.0102 1.2379 N.2 1 noname -0.2222 15 C11 -1.4558 -1.7995 0.1276 C.2 1 noname 0.0406 16 C12 2.7585 1.6209 7.9355 C.3 1 noname 0.0235 17 C13 1.6332 2.4694 7.3446 C.3 1 noname -0.0229 18 C14 -3.7049 -0.0816 0.3748 C.2 1 noname 0.0454 19 C15 -0.5077 -2.6871 -0.1509 C.1 1 noname -0.0101 20 C16 -2.5504 -1.8546 -0.7519 C.2 1 noname 0.0370 21 N3 2.2088 0.3348 8.3754 N.3 1 noname -0.3050 22 N4 -3.6150 -1.0208 -0.6099 N.2 1 noname -0.2309 23 C17 0.3219 -3.5125 -0.4481 C.1 1 noname -0.0268 24 C18 -2.5443 -2.8272 -1.8407 C.3 1 noname 0.0467 25 C19 1.2945 0.5530 9.4952 C.3 1 noname -0.0133 26 C20 3.2993 -0.5415 8.8002 C.3 1 noname -0.0133 27 C21 1.2464 -4.4168 -0.7637 C.2 1 noname -0.0250 28 C22 -3.7437 -3.7656 -1.6929 C.3 1 noname -0.0597 29 C23 2.5077 -4.4106 -0.0894 C.2 1 noname 0.0133 30 C24 1.0104 -5.4101 -1.7713 C.2 1 noname -0.0239 31 N5 3.4334 -5.3718 -0.4528 N.2 1 noname -0.2618 32 C25 1.9805 -6.3927 -2.1301 C.2 1 noname -0.0301 33 C26 3.2136 -6.3300 -1.4207 C.2 1 noname 0.0185 34 N6 4.1781 -7.2178 -1.6984 N.3 1 noname -0.1129 35 C27 5.3316 -6.5365 -2.1381 C.3 1 noname -0.0101 36 H1 0.8932 -2.0324 1.4502 H 1 noname 0.0660 37 H2 -0.0705 1.3178 5.1034 H 1 noname 0.0631 38 H3 -1.7428 0.9718 3.2828 H 1 noname 0.0629 39 H4 4.1048 0.3678 6.8322 H 1 noname 0.0452 40 H5 4.4143 2.2264 6.7141 H 1 noname 0.0452 41 H6 2.5683 3.4650 5.7098 H 1 noname 0.0436 42 H7 1.0983 2.3589 5.2856 H 1 noname 0.0436 43 H8 3.2273 2.0646 8.8138 H 1 noname 0.0480 44 H9 1.7086 3.4724 7.7647 H 1 noname 0.0296 45 H10 0.7027 1.9090 7.4353 H 1 noname 0.0296 46 H11 -4.5692 0.5761 0.4669 H 1 noname 0.1061 47 H12 -2.6863 -2.2531 -2.7563 H 1 noname 0.0329 48 H13 -1.6416 -3.4230 -1.7054 H 1 noname 0.0329 49 H14 0.9703 -0.4089 9.8923 H 1 noname 0.0394 50 H15 1.8052 1.1153 10.2770 H 1 noname 0.0394 51 H16 0.4264 1.1153 9.1512 H 1 noname 0.0394 52 H17 3.3375 -0.5722 9.8891 H 1 noname 0.0394 53 H18 3.1291 -1.5465 8.4141 H 1 noname 0.0394 54 H19 4.2441 -0.1590 8.4141 H 1 noname 0.0394 55 H20 -3.9504 -3.9273 -0.6350 H 1 noname 0.0234 56 H21 -4.6160 -3.3181 -2.1693 H 1 noname 0.0234 57 H22 -3.5192 -4.7200 -2.1693 H 1 noname 0.0234 58 H23 2.7587 -3.6874 0.6865 H 1 noname 0.0853 59 H24 0.0505 -5.4187 -2.2876 H 1 noname 0.0637 60 H25 1.7917 -7.1436 -2.8974 H 1 noname 0.0656 61 H26 4.0579 -8.2153 -1.5953 H 1 noname 0.1292 62 H27 5.9048 -6.1980 -1.2751 H 1 noname 0.0396 63 H28 5.9434 -7.2088 -2.7397 H 1 noname 0.0396 64 H29 5.0382 -5.6762 -2.7397 H 1 noname 0.0396 @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 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 32 60 1 64 34 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1