@MOLECULE 178443 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 6.1674 -1.8841 -0.8594 F 1 noname -0.1580 2 C1 4.9510 -1.8982 -1.3206 C.2 1 noname 0.0539 3 C2 4.5743 -2.7837 -2.3790 C.2 1 noname 0.0417 4 C3 3.9481 -1.0274 -0.7839 C.2 1 noname 0.0296 5 N1 5.4911 -3.6306 -2.8666 N.3 1 noname -0.1228 6 C4 3.2584 -2.8007 -2.9368 C.2 1 noname -0.0114 7 C5 2.5895 -1.0655 -1.2883 C.2 1 noname -0.0140 8 C6 5.1108 -4.8139 -3.3677 C.2 1 noname 0.0391 9 C7 2.2824 -1.9212 -2.3899 C.2 1 noname -0.0241 10 C8 1.5317 -0.2902 -0.6852 C.2 1 noname 0.0740 11 O1 5.9661 -5.6039 -3.8226 O.2 1 noname -0.2746 12 N2 3.8138 -5.1501 -3.3810 N.3 1 noname -0.0605 13 N3 1.9285 0.8765 -0.1679 N.2 1 noname -0.2344 14 C9 0.1426 -0.5791 -0.5284 C.2 1 noname 0.0432 15 C10 3.4137 -6.3952 -3.9082 C.3 1 noname -0.0076 16 C11 1.1527 1.7978 0.4363 C.2 1 noname 0.1043 17 C12 -0.4547 -1.8448 -0.9953 C.2 1 noname 0.0385 18 C13 -0.6850 0.3472 0.1764 C.2 1 noname 0.1077 19 N4 -0.1622 1.5280 0.6071 N.2 1 noname -0.2057 20 N5 1.7670 2.9248 0.8274 N.3 1 noname -0.0510 21 O2 -0.6637 -2.1421 -2.1913 O.2 1 noname -0.2883 22 N6 -0.7681 -2.7060 0.1582 N.3 1 noname -0.0608 23 O3 -2.0123 0.0996 0.4964 O.3 1 noname -0.2253 24 C14 1.6907 3.3380 2.2017 C.3 1 noname 0.0406 25 C15 2.6485 3.5731 -0.1109 C.3 1 noname 0.0299 26 C16 -2.0694 -2.3714 0.7774 C.3 1 noname 0.0353 27 C17 0.0780 -3.7348 0.6206 C.3 1 noname 0.0034 28 C18 -2.1376 -0.9786 1.4578 C.3 1 noname 0.0843 29 C19 3.0327 4.0197 2.6926 C.3 1 noname 0.0628 30 C20 1.3828 2.1254 3.0825 C.3 1 noname -0.0377 31 C21 4.0960 3.4504 0.4803 C.3 1 noname 0.0600 32 C22 1.0426 -3.1707 1.6658 C.3 1 noname -0.0519 33 C23 -3.4642 -0.8417 2.2076 C.3 1 noname -0.0342 34 C24 -0.9329 -0.8815 2.3960 C.3 1 noname -0.0342 35 O4 4.2314 3.7136 1.9165 O.3 1 noname -0.3783 36 C25 1.3016 2.5652 4.5456 C.3 1 noname -0.0638 37 H1 4.2199 -0.3332 0.0113 H 1 noname 0.0660 38 H2 6.4687 -3.3772 -2.8566 H 1 noname 0.1386 39 H3 3.0051 -3.4686 -3.7600 H 1 noname 0.0640 40 H4 1.2821 -1.9026 -2.8223 H 1 noname 0.0630 41 H5 3.1556 -4.4833 -3.0040 H 1 noname 0.1320 42 H6 3.1930 -7.0818 -3.0910 H 1 noname 0.0397 43 H7 2.5221 -6.2608 -4.5207 H 1 noname 0.0397 44 H8 4.2167 -6.8054 -4.5207 H 1 noname 0.0397 45 H9 0.8602 4.0439 2.2037 H 1 noname 0.0496 46 H10 2.5942 2.9876 -1.0287 H 1 noname 0.0459 47 H11 2.3607 4.6244 -0.1173 H 1 noname 0.0459 48 H12 -2.7711 -2.3430 -0.0562 H 1 noname 0.0465 49 H13 -2.1943 -3.1091 1.5700 H 1 noname 0.0465 50 H14 -0.5800 -4.4488 1.1159 H 1 noname 0.0433 51 H15 0.6601 -4.0419 -0.2482 H 1 noname 0.0433 52 H16 2.9088 5.0948 2.5623 H 1 noname 0.0583 53 H17 3.2535 3.6121 3.6792 H 1 noname 0.0583 54 H18 0.3883 1.7776 2.8028 H 1 noname 0.0280 55 H19 2.2374 1.4535 3.0029 H 1 noname 0.0280 56 H20 4.3891 2.4057 0.3757 H 1 noname 0.0580 57 H21 4.6925 4.2333 0.0121 H 1 noname 0.0580 58 H22 0.6656 -3.3911 2.6645 H 1 noname 0.0243 59 H23 2.0239 -3.6278 1.5387 H 1 noname 0.0243 60 H24 1.1253 -2.0913 1.5387 H 1 noname 0.0243 61 H25 -3.2783 -0.8609 3.2815 H 1 noname 0.0260 62 H26 -3.9384 0.1019 1.9378 H 1 noname 0.0260 63 H27 -4.1211 -1.6687 1.9378 H 1 noname 0.0260 64 H28 -1.2749 -0.9090 3.4306 H 1 noname 0.0260 65 H29 -0.2612 -1.7201 2.2128 H 1 noname 0.0260 66 H30 -0.4043 0.0541 2.2128 H 1 noname 0.0260 67 H31 1.2659 1.6854 5.1881 H 1 noname 0.0231 68 H32 2.1791 3.1618 4.7949 H 1 noname 0.0231 69 H33 0.4018 3.1618 4.6963 H 1 noname 0.0231 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 16 19 2 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 1 24 18 19 1 25 24 20 1 26 20 25 1 27 22 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 24 30 1 32 25 31 1 33 26 28 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 31 35 1 40 4 37 1 41 5 38 1 42 6 39 1 43 9 40 1 44 12 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 70 36 67 1 71 36 68 1 72 36 69 1 @SUBSTRUCTURE 1 noname 1