@MOLECULE 178440 70 73 1 SMALL USER_CHARGES @ATOM 1 F1 6.1575 -1.9011 -0.8644 F 1 noname -0.1580 2 C1 4.9405 -1.9118 -1.3242 C.2 1 noname 0.0539 3 C2 4.5600 -2.7967 -2.3818 C.2 1 noname 0.0417 4 C3 3.9409 -1.0379 -0.7867 C.2 1 noname 0.0296 5 N1 5.4738 -3.6466 -2.8701 N.3 1 noname -0.1228 6 C4 3.2435 -2.8100 -2.9381 C.2 1 noname -0.0114 7 C5 2.5815 -1.0722 -1.2896 C.2 1 noname -0.0140 8 C6 5.0895 -4.8289 -3.3702 C.2 1 noname 0.0391 9 C7 2.2707 -1.9274 -2.3905 C.2 1 noname -0.0241 10 C8 1.5268 -0.2934 -0.6857 C.2 1 noname 0.0741 11 O1 5.9418 -5.6216 -3.8257 O.2 1 noname -0.2746 12 N2 3.7914 -5.1613 -3.3820 N.3 1 noname -0.0605 13 N3 1.9276 0.8723 -0.1693 N.2 1 noname -0.2345 14 C9 0.1370 -0.5781 -0.5272 C.2 1 noname 0.0432 15 C10 3.3870 -6.4054 -3.9082 C.3 1 noname -0.0076 16 C11 1.1552 1.7961 0.4353 C.2 1 noname 0.1043 17 C12 -0.4646 -1.8423 -0.9928 C.2 1 noname 0.0390 18 C13 -0.6871 0.3509 0.1781 C.2 1 noname 0.1078 19 N4 -0.1603 1.5303 0.6077 N.2 1 noname -0.2057 20 N5 1.7732 2.9215 0.8253 N.3 1 noname -0.0512 21 O2 -0.6758 -2.1395 -2.1885 O.2 1 noname -0.2882 22 N6 -0.7793 -2.7021 0.1614 N.3 1 noname -0.0590 23 O3 -2.0147 0.1074 0.4997 O.3 1 noname -0.2253 24 C14 1.6997 3.3355 2.1995 C.3 1 noname 0.0380 25 C15 2.6556 3.5667 -0.1143 C.3 1 noname 0.0299 26 C16 -2.0788 -2.3633 0.7819 C.3 1 noname 0.0355 27 C17 0.0643 -3.7331 0.6233 C.3 1 noname 0.0297 28 C18 -2.1422 -0.9701 1.4618 C.3 1 noname 0.0843 29 C19 3.0443 4.0134 2.6886 C.3 1 noname 0.0625 30 C20 1.3892 2.1242 3.0811 C.3 1 noname -0.0468 31 C21 4.1034 3.4400 0.4754 C.3 1 noname 0.0600 32 C22 1.0317 -3.1715 1.6671 C.3 1 noname 0.0595 33 C23 -3.4676 -0.8289 2.2130 C.3 1 noname -0.0342 34 C24 -0.9361 -0.8761 2.3985 C.3 1 noname -0.0342 35 O4 4.2412 3.7035 1.9112 O.3 1 noname -0.3783 36 O5 1.8813 -4.2098 2.1323 O.3 1 noname -0.3832 37 C25 2.7792 -3.6885 3.1011 C.3 1 noname 0.0356 38 H1 4.2156 -0.3441 0.0078 H 1 noname 0.0660 39 H2 6.4521 -3.3960 -2.8612 H 1 noname 0.1386 40 H3 2.9873 -3.4776 -3.7608 H 1 noname 0.0640 41 H4 1.2699 -1.9060 -2.8218 H 1 noname 0.0630 42 H5 3.1356 -4.4923 -3.0045 H 1 noname 0.1320 43 H6 3.1642 -7.0907 -3.0904 H 1 noname 0.0397 44 H7 2.4957 -6.2684 -4.5205 H 1 noname 0.0397 45 H8 4.1885 -6.8187 -4.5205 H 1 noname 0.0397 46 H9 0.8713 4.0439 2.2021 H 1 noname 0.0493 47 H10 2.5986 2.9810 -1.0318 H 1 noname 0.0459 48 H11 2.3709 4.6189 -0.1208 H 1 noname 0.0459 49 H12 -2.7814 -2.3332 -0.0509 H 1 noname 0.0465 50 H13 -2.2050 -3.1004 1.5750 H 1 noname 0.0465 51 H14 -0.5953 -4.4450 1.1196 H 1 noname 0.0459 52 H15 0.6446 -4.0424 -0.2461 H 1 noname 0.0459 53 H16 2.9235 5.0888 2.5580 H 1 noname 0.0582 54 H17 3.2650 3.6056 3.6751 H 1 noname 0.0582 55 H18 1.4625 2.4101 4.1304 H 1 noname 0.0247 56 H19 0.3799 1.7707 2.8705 H 1 noname 0.0247 57 H20 2.1041 1.3287 2.8705 H 1 noname 0.0247 58 H21 4.3933 2.3945 0.3709 H 1 noname 0.0580 59 H22 4.7017 4.2210 0.0061 H 1 noname 0.0580 60 H23 1.6893 -2.4589 1.1692 H 1 noname 0.0579 61 H24 0.4495 -2.8615 2.5349 H 1 noname 0.0579 62 H25 -3.2806 -0.8488 3.2866 H 1 noname 0.0260 63 H26 -3.9389 0.1163 1.9437 H 1 noname 0.0260 64 H27 -4.1274 -1.6537 1.9437 H 1 noname 0.0260 65 H28 -1.2770 -0.9026 3.4335 H 1 noname 0.0260 66 H29 -0.2669 -1.7166 2.2147 H 1 noname 0.0260 67 H30 -0.4052 0.0580 2.2147 H 1 noname 0.0260 68 H31 2.4026 -3.9072 4.1003 H 1 noname 0.0529 69 H32 3.7589 -4.1488 2.9733 H 1 noname 0.0529 70 H33 2.8652 -2.6095 2.9733 H 1 noname 0.0529 @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 31 35 1 39 32 36 1 40 36 37 1 41 4 38 1 42 5 39 1 43 6 40 1 44 9 41 1 45 12 42 1 46 15 43 1 47 15 44 1 48 15 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 34 67 1 71 37 68 1 72 37 69 1 73 37 70 1 @SUBSTRUCTURE 1 noname 1