@MOLECULE 125348 56 59 1 SMALL USER_CHARGES @ATOM 1 F1 4.7146 -5.3473 -2.1405 F 1 noname -0.1465 2 C1 3.5545 -4.7610 -2.0855 C.2 1 noname 0.0784 3 C2 2.3373 -5.4597 -2.3294 C.2 1 noname 0.0788 4 C3 3.4159 -3.3743 -1.7768 C.2 1 noname 0.0229 5 O1 2.3788 -6.7754 -2.6289 O.3 1 noname -0.2346 6 N1 1.1194 -4.8207 -2.2660 N.2 1 noname -0.2146 7 C4 2.1528 -2.7064 -1.7105 C.2 1 noname 0.0044 8 C5 2.4825 -6.9376 -4.0358 C.3 1 noname 0.0441 9 C6 0.9974 -3.4877 -1.9685 C.2 1 noname 0.0026 10 N2 2.1938 -1.3783 -1.4054 N.3 1 noname 0.0178 11 C7 1.4598 -0.2438 -1.2001 C.2 1 noname 0.0770 12 N3 2.4224 0.7032 -0.9194 N.2 1 noname -0.2340 13 C8 0.0455 0.1304 -1.2149 C.2 1 noname 0.0260 14 C9 2.1669 1.9956 -0.6147 C.2 1 noname 0.0505 15 C10 -1.1866 -0.6012 -1.4606 C.2 1 noname 0.0828 16 C11 -0.1725 1.4965 -0.9003 C.2 1 noname 0.0370 17 C12 0.8286 2.4212 -0.5728 C.2 1 noname 0.0056 18 N4 -2.4179 0.0383 -1.3931 N.2 1 noname -0.2166 19 N5 -1.2436 -1.9262 -1.7658 N.2 1 noname -0.2380 20 C13 0.5793 3.8110 -0.0971 C.2 1 noname 0.0190 21 C14 -3.6050 -0.5845 -1.6148 C.2 1 noname 0.0965 22 C15 -2.4065 -2.6041 -1.9985 C.2 1 noname 0.0687 23 O2 1.5496 4.4788 0.3215 O.2 1 noname -0.2936 24 N6 -0.7619 4.4406 -0.0958 N.3 1 noname -0.0667 25 N7 -3.5759 -1.9113 -1.9181 N.2 1 noname -0.2269 26 N8 -4.7638 0.0838 -1.5376 N.3 1 noname -0.0771 27 C16 -2.3959 -4.0274 -2.3232 C.3 1 noname 0.0696 28 C17 -0.7803 5.9185 -0.2209 C.3 1 noname 0.0085 29 C18 -2.0791 3.8032 0.1714 C.3 1 noname 0.0085 30 C19 -1.5773 6.2730 -1.5427 C.3 1 noname -0.0136 31 C20 -2.8425 3.8972 -1.2027 C.3 1 noname -0.0136 32 C21 -2.8029 5.3349 -1.8593 C.3 1 noname 0.0566 33 O3 -2.9581 5.2173 -3.2658 O.3 1 noname -0.3929 34 H1 4.3195 -2.7967 -1.5820 H 1 noname 0.0672 35 H2 2.5004 -8.0001 -4.2787 H 1 noname 0.0535 36 H3 1.6258 -6.4686 -4.5197 H 1 noname 0.0535 37 H4 3.4009 -6.4686 -4.3888 H 1 noname 0.0535 38 H5 -0.0029 -3.0556 -1.9376 H 1 noname 0.0857 39 H6 3.1661 -1.1354 -1.2801 H 1 noname 0.1358 40 H7 3.0029 2.6649 -0.4118 H 1 noname 0.0848 41 H8 -1.1973 1.8675 -0.9111 H 1 noname 0.0640 42 H9 -4.7635 1.0934 -1.5085 H 1 noname 0.1273 43 H10 -5.6376 -0.4220 -1.5085 H 1 noname 0.1273 44 H11 -2.3915 -4.6103 -1.4022 H 1 noname 0.0312 45 H12 -3.2840 -4.2740 -2.9050 H 1 noname 0.0312 46 H13 -1.5041 -4.2607 -2.9050 H 1 noname 0.0312 47 H14 -1.3508 6.2873 0.6315 H 1 noname 0.0436 48 H15 0.2575 6.2238 -0.3553 H 1 noname 0.0436 49 H16 -1.8859 2.7537 0.3933 H 1 noname 0.0436 50 H17 -2.5934 4.4287 0.9010 H 1 noname 0.0436 51 H18 -2.0048 7.2611 -1.3721 H 1 noname 0.0306 52 H19 -0.8740 6.1173 -2.3607 H 1 noname 0.0306 53 H20 -2.3033 3.2416 -1.8863 H 1 noname 0.0306 54 H21 -3.8901 3.7023 -0.9732 H 1 noname 0.0306 55 H22 -3.6826 5.8616 -1.4893 H 1 noname 0.0601 56 H23 -2.9849 4.2888 -3.5083 H 1 noname 0.2104 @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 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 2 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 24 28 1 31 24 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 32 33 1 37 4 34 1 38 8 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 10 39 1 43 14 40 1 44 16 41 1 45 26 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1