@MOLECULE 115855 54 57 1 SMALL USER_CHARGES @ATOM 1 F1 3.2640 1.0610 -1.8538 F 1 noname -0.1568 2 C1 2.3278 0.8543 -0.9744 C.2 1 noname 0.0676 3 C2 2.0680 1.7973 0.0663 C.2 1 noname 0.0465 4 C3 1.5243 -0.3200 -1.0138 C.2 1 noname 0.0321 5 C4 2.7577 3.0959 0.0684 C.2 1 noname 0.0328 6 C5 1.0897 1.6098 1.0895 C.2 1 noname 0.0037 7 C6 0.5041 -0.5458 -0.0254 C.2 1 noname -0.0001 8 O1 3.7772 3.2889 0.7655 O.2 1 noname -0.2912 9 N1 2.1920 4.1753 -0.7951 N.3 1 noname -0.0619 10 C7 0.2968 0.4330 1.0264 C.2 1 noname -0.0216 11 C8 -0.3119 -1.7427 -0.0491 C.2 1 noname 0.0476 12 C9 2.8270 5.4681 -0.3882 C.3 1 noname 0.0297 13 C10 0.7025 4.1875 -1.0796 C.3 1 noname 0.0297 14 N2 -1.5580 -1.5973 0.5167 N.2 1 noname -0.2222 15 C11 0.0593 -3.0382 -0.5657 C.2 1 noname 0.0406 16 C12 1.9550 6.2966 0.6165 C.3 1 noname 0.0600 17 C13 -0.1020 5.3540 -0.4271 C.3 1 noname 0.0600 18 C14 -2.4653 -2.6039 0.6627 C.2 1 noname 0.0454 19 C15 1.1894 -3.4038 -1.1543 C.1 1 noname -0.0101 20 C16 -0.8903 -4.0634 -0.4005 C.2 1 noname 0.0370 21 O2 0.5710 5.8496 0.7618 O.3 1 noname -0.3786 22 N3 -2.0915 -3.8299 0.1963 N.2 1 noname -0.2309 23 C17 2.2027 -3.7714 -1.6980 C.1 1 noname -0.0269 24 C18 -0.5806 -5.4073 -0.8797 C.3 1 noname 0.0467 25 C19 3.3266 -4.1607 -2.2981 C.2 1 noname -0.0258 26 C20 -0.6189 -6.3886 0.2935 C.3 1 noname -0.0597 27 C21 4.2512 -3.1853 -2.7859 C.2 1 noname 0.0129 28 C22 3.6414 -5.5496 -2.4674 C.2 1 noname -0.0243 29 N4 5.4033 -3.6440 -3.3972 N.2 1 noname -0.2633 30 C23 4.8364 -6.0005 -3.1015 C.2 1 noname -0.0315 31 C24 5.7122 -4.9781 -3.5635 C.2 1 noname 0.0173 32 N5 6.8574 -5.3176 -4.1709 N.3 1 noname -0.1209 33 H1 1.6911 -1.0506 -1.8054 H 1 noname 0.0660 34 H2 0.9532 2.3380 1.8891 H 1 noname 0.0631 35 H3 -0.4708 0.2809 1.7852 H 1 noname 0.0629 36 H4 3.7353 5.1833 0.1428 H 1 noname 0.0459 37 H5 2.8928 6.0531 -1.3056 H 1 noname 0.0459 38 H6 0.6249 4.3350 -2.1568 H 1 noname 0.0459 39 H7 0.3239 3.2714 -0.6263 H 1 noname 0.0459 40 H8 2.3869 6.1489 1.6063 H 1 noname 0.0580 41 H9 1.8673 7.3020 0.2046 H 1 noname 0.0580 42 H10 -0.0988 6.1903 -1.1261 H 1 noname 0.0580 43 H11 -1.0474 4.9455 -0.0702 H 1 noname 0.0580 44 H12 -3.4372 -2.4374 1.1272 H 1 noname 0.1061 45 H13 -1.3883 -5.6764 -1.5605 H 1 noname 0.0329 46 H14 0.4467 -5.3671 -1.2418 H 1 noname 0.0329 47 H15 -0.6065 -7.4101 -0.0866 H 1 noname 0.0234 48 H16 0.2507 -6.2274 0.9306 H 1 noname 0.0234 49 H17 -1.5283 -6.2274 0.8724 H 1 noname 0.0234 50 H18 4.0810 -2.1127 -2.6934 H 1 noname 0.0853 51 H19 2.9399 -6.2971 -2.0970 H 1 noname 0.0637 52 H20 5.0658 -7.0589 -3.2250 H 1 noname 0.0656 53 H21 7.0403 -6.2841 -4.3999 H 1 noname 0.1257 54 H22 7.5375 -4.6069 -4.3999 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 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 4 33 1 37 6 34 1 38 10 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 30 52 1 56 32 53 1 57 32 54 1 @SUBSTRUCTURE 1 noname 1