@MOLECULE 58111426 46 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.8809 1.7661 0.1245 S.3 1 noname -0.0663 2 F1 -4.2990 -4.4671 -1.2140 F 1 noname -0.1648 3 O1 -1.7847 -1.0901 -0.5443 O.2 1 noname -0.2815 4 N1 0.0855 0.0802 -0.1991 N.3 1 noname 0.0955 5 N2 2.4874 -4.6681 0.0500 N.3 1 noname -0.1459 6 N3 2.0709 -1.0442 0.3994 N.2 1 noname -0.1989 7 N4 1.5632 -3.0343 -2.4720 N.3 1 noname -0.0185 8 N5 2.0842 -6.4966 -1.2702 N.2 1 noname -0.2370 9 N6 1.3786 -4.1457 -4.5145 N.2 1 noname -0.1916 10 N7 1.3323 -6.3814 -3.4493 N.2 1 noname -0.2210 11 C1 2.5927 -3.3404 0.5693 C.3 1 noname 0.0547 12 C2 1.4938 -2.2975 0.3104 C.2 1 noname 0.0684 13 C3 0.0464 -2.3852 0.0187 C.2 1 noname 0.0649 14 C4 -0.5702 -1.1048 -0.2487 C.2 1 noname 0.0849 15 C5 1.3931 0.0779 0.1359 C.2 1 noname 0.0301 16 C6 4.0558 -2.9565 0.1927 C.3 1 noname -0.0382 17 C7 -0.8681 -3.5655 -0.0584 C.2 1 noname -0.0178 18 C8 -0.4784 1.3103 -0.4421 C.2 1 noname -0.0251 19 C9 2.2163 -5.1323 -1.2141 C.2 1 noname 0.0486 20 C10 0.3206 2.4674 -0.3205 C.2 1 noname 0.0074 21 C11 1.9350 -4.3164 -2.3559 C.2 1 noname 0.0385 22 C12 -2.2351 -3.4725 -0.5773 C.2 1 noname 0.0183 23 C13 -0.4521 -4.8910 0.3463 C.2 1 noname -0.0357 24 C14 -1.8844 1.4182 -0.8206 C.3 1 noname -0.0281 25 C15 1.4607 -5.0171 -3.4998 C.2 1 noname 0.0938 26 C16 -3.0907 -4.5995 -0.7502 C.2 1 noname 0.0309 27 C17 -1.2671 -6.0572 0.1704 C.2 1 noname -0.0369 28 C18 -2.5684 -5.8788 -0.3940 C.2 1 noname 0.0043 29 C19 1.4232 -2.8611 -3.8813 C.2 1 noname -0.0292 30 C20 1.6331 -7.1751 -2.3674 C.2 1 noname 0.0315 31 H1 2.7113 -3.3881 1.6495 H 1 noname 0.0608 32 H2 3.1596 -5.2315 0.4641 H 1 noname 0.1503 33 H3 4.2670 -1.9452 0.5401 H 1 noname 0.0258 34 H4 4.1761 -3.0014 -0.8898 H 1 noname 0.0258 35 H5 4.7475 -3.6546 0.6643 H 1 noname 0.0258 36 H6 0.0659 3.4461 -0.4538 H 1 noname 0.0714 37 H7 -2.5941 -2.5514 -0.8285 H 1 noname 0.0659 38 H8 0.4656 -5.0010 0.7777 H 1 noname 0.0629 39 H9 -2.4138 2.0219 -0.0835 H 1 noname 0.0290 40 H10 -2.3272 0.4230 -0.8607 H 1 noname 0.0290 41 H11 -1.9618 1.8901 -1.8001 H 1 noname 0.0290 42 H12 1.4232 -2.3817 -1.7682 H 1 noname 0.1539 43 H13 -0.9302 -6.9819 0.4385 H 1 noname 0.0623 44 H14 -3.1494 -6.7027 -0.5490 H 1 noname 0.0653 45 H15 1.3641 -1.9637 -4.3625 H 1 noname 0.1014 46 H16 1.5279 -8.1895 -2.3825 H 1 noname 0.1063 @BOND 1 1 15 1 2 1 20 1 3 2 26 1 4 3 14 2 5 4 14 1 6 4 15 1 7 4 18 1 8 11 5 1 9 5 19 1 10 5 32 1 11 6 12 1 12 6 15 2 13 7 21 1 14 7 29 1 15 7 42 1 16 8 19 2 17 8 30 1 18 9 25 1 19 9 29 2 20 10 25 1 21 10 30 2 22 11 12 1 23 11 16 1 24 11 31 1 25 12 13 2 26 13 14 1 27 13 17 1 28 16 33 1 29 16 34 1 30 16 35 1 31 17 22 2 32 17 23 1 33 18 20 2 34 18 24 1 35 19 21 1 36 20 36 1 37 21 25 2 38 22 26 1 39 22 37 1 40 23 27 2 41 23 38 1 42 24 39 1 43 24 40 1 44 24 41 1 45 26 28 2 46 27 28 1 47 27 43 1 48 28 44 1 49 29 45 1 50 30 46 1 @SUBSTRUCTURE 1 noname 1