@MOLECULE 178356 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 6.0197 -1.6859 -1.1207 F 1 noname -0.1579 2 C1 4.7798 -1.7749 -1.5045 C.2 1 noname 0.0542 3 C2 4.3776 -2.7608 -2.4938 C.2 1 noname 0.0417 4 C3 3.7983 -0.9184 -0.9705 C.2 1 noname 0.0296 5 N1 5.1733 -3.7158 -3.0302 N.3 1 noname -0.1113 6 C4 3.0577 -2.8587 -3.0113 C.2 1 noname -0.0111 7 C5 2.4491 -1.0487 -1.4554 C.2 1 noname -0.0137 8 C6 6.2324 -4.1887 -2.2567 C.2 1 noname 0.1225 9 C7 2.0936 -1.9744 -2.4968 C.2 1 noname -0.0241 10 C8 1.4582 -0.1942 -0.8706 C.2 1 noname 0.0740 11 O1 6.3224 -3.7750 -1.0805 O.2 1 noname -0.2540 12 N2 7.2029 -5.0942 -2.7038 N.3 1 noname -0.1207 13 N3 1.8914 1.0279 -0.5203 N.2 1 noname -0.2345 14 C9 0.0807 -0.4651 -0.6286 C.2 1 noname 0.0432 15 C10 8.1931 -5.4524 -1.8377 C.2 1 noname -0.0017 16 C11 1.1435 2.0089 0.0268 C.2 1 noname 0.1043 17 C12 -0.5684 -1.7452 -0.9621 C.2 1 noname 0.0385 18 C13 -0.7015 0.5263 0.0437 C.2 1 noname 0.1077 19 C14 9.1116 -6.4023 -2.3644 C.2 1 noname 0.0301 20 C15 8.4094 -4.9908 -0.4806 C.2 1 noname -0.0058 21 N4 -0.1530 1.7405 0.3109 N.2 1 noname -0.2057 22 N5 1.8111 3.1446 0.3836 N.3 1 noname -0.0512 23 O2 -0.8430 -2.1360 -2.1172 O.2 1 noname -0.2883 24 N6 -0.8438 -2.4936 0.2780 N.3 1 noname -0.0608 25 O3 -2.0094 0.3427 0.4479 O.3 1 noname -0.2253 26 N7 10.1208 -6.7967 -1.5380 N.2 1 noname -0.2191 27 C16 9.4594 -5.4065 0.3686 C.2 1 noname 0.0114 28 C17 1.7971 3.6397 1.7702 C.3 1 noname 0.0380 29 C18 2.6591 3.7310 -0.6493 C.3 1 noname 0.0299 30 C19 -2.1111 -2.0891 0.9276 C.3 1 noname 0.0353 31 C20 0.0107 -3.4907 0.7916 C.3 1 noname 0.0034 32 C21 -2.1344 -0.6448 1.4933 C.3 1 noname 0.0843 33 C22 10.3186 -6.3551 -0.2534 C.2 1 noname 0.0576 34 C23 3.1436 4.3495 2.1401 C.3 1 noname 0.0625 35 C24 1.5638 2.6119 2.9061 C.3 1 noname -0.0468 36 C25 4.1152 3.6543 -0.1138 C.3 1 noname 0.0600 37 C26 1.0289 -2.8517 1.7382 C.3 1 noname -0.0519 38 C27 -3.4407 -0.4170 2.2566 C.3 1 noname -0.0342 39 C28 -0.9067 -0.4986 2.3946 C.3 1 noname -0.0342 40 O4 11.3672 -6.8388 0.4459 O.3 1 noname -0.2451 41 O5 4.2795 3.9459 1.3098 O.3 1 noname -0.3783 42 C29 10.9683 -8.0046 1.1516 C.3 1 noname 0.0440 43 H1 4.0717 -0.1842 -0.2126 H 1 noname 0.0660 44 H2 4.9859 -4.0587 -3.9615 H 1 noname 0.1386 45 H3 2.7937 -3.5877 -3.7775 H 1 noname 0.0640 46 H4 1.0817 -2.0062 -2.9008 H 1 noname 0.0630 47 H5 7.1888 -5.4828 -3.6359 H 1 noname 0.1385 48 H6 9.0442 -6.8154 -3.3709 H 1 noname 0.0857 49 H7 7.7171 -4.2621 -0.0589 H 1 noname 0.0641 50 H8 9.5912 -5.0380 1.3859 H 1 noname 0.0667 51 H9 0.9163 4.2751 1.6771 H 1 noname 0.0493 52 H10 2.5776 3.0814 -1.5208 H 1 noname 0.0459 53 H11 2.3739 4.7805 -0.7233 H 1 noname 0.0459 54 H12 -2.8512 -2.1190 0.1279 H 1 noname 0.0465 55 H13 -2.2063 -2.7572 1.7835 H 1 noname 0.0465 56 H14 -0.6321 -4.1478 1.3774 H 1 noname 0.0433 57 H15 0.5486 -3.8824 -0.0717 H 1 noname 0.0433 58 H16 3.0146 5.4108 1.9278 H 1 noname 0.0582 59 H17 3.4116 4.0233 3.1451 H 1 noname 0.0582 60 H18 1.6462 1.6019 2.5047 H 1 noname 0.0247 61 H19 2.3123 2.7554 3.6853 H 1 noname 0.0247 62 H20 0.5688 2.7554 3.3273 H 1 noname 0.0247 63 H21 4.4301 2.6156 -0.2131 H 1 noname 0.0580 64 H22 4.6746 4.4438 -0.6158 H 1 noname 0.0580 65 H23 0.7321 -3.0379 2.7704 H 1 noname 0.0243 66 H24 2.0130 -3.2847 1.5593 H 1 noname 0.0243 67 H25 1.0668 -1.7771 1.5593 H 1 noname 0.0243 68 H26 -3.2459 -0.4510 3.3285 H 1 noname 0.0260 69 H27 -3.8505 0.5579 1.9925 H 1 noname 0.0260 70 H28 -4.1563 -1.1956 1.9925 H 1 noname 0.0260 71 H29 -1.2162 -0.5354 3.4391 H 1 noname 0.0260 72 H30 -0.2093 -1.3118 2.1934 H 1 noname 0.0260 73 H31 -0.4198 0.4557 2.1934 H 1 noname 0.0260 74 H32 11.0316 -7.8197 2.2239 H 1 noname 0.0535 75 H33 9.9415 -8.2564 0.8863 H 1 noname 0.0535 76 H34 11.6256 -8.8327 0.8863 H 1 noname 0.0535 @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 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 36 41 1 46 40 42 1 47 4 43 1 48 5 44 1 49 6 45 1 50 9 46 1 51 12 47 1 52 19 48 1 53 20 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 78 42 74 1 79 42 75 1 80 42 76 1 @SUBSTRUCTURE 1 noname 1