@MOLECULE 112500445 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 3.6528 -2.3745 -2.4085 O.3 1 noname -0.1864 2 O2 -0.6737 -3.7554 -5.9996 O.3 1 noname -0.3786 3 O3 5.7809 -1.3099 -2.8656 O.2 1 noname -0.2382 4 O4 8.8614 0.5216 4.6864 O.3 1 noname -0.2200 5 O5 9.1657 -1.2381 3.8199 O.2 1 noname -0.2495 6 N1 1.5989 -2.8161 -4.3918 N.3 1 noname -0.2960 7 N2 4.1263 -0.5632 -1.2740 N.3 1 noname 0.0989 8 N3 4.6351 -0.2154 -0.1566 N.2 1 noname -0.2372 9 N4 7.6049 -0.5329 1.7178 N.3 1 noname 0.0220 10 N5 5.8033 0.5957 2.3479 N.2 1 noname -0.2078 11 N6 8.9649 -0.1125 3.5967 N.2 1 noname -0.1931 12 C1 2.4088 -1.6684 -2.2575 C.3 1 noname 0.0966 13 C2 1.6742 -1.5509 -3.6207 C.3 1 noname 0.0269 14 C3 1.6431 -2.5640 -5.8714 C.3 1 noname 0.0220 15 C4 0.6305 -3.8153 -3.8288 C.3 1 noname 0.0220 16 C5 2.7818 -0.3133 -1.6091 C.3 1 noname 0.0590 17 C6 0.4572 -3.1377 -6.7154 C.3 1 noname 0.0595 18 C7 -0.7427 -3.7139 -4.5401 C.3 1 noname 0.0595 19 C8 4.6852 -1.4003 -2.2708 C.2 1 noname 0.0997 20 C9 5.8109 -0.5367 0.2273 C.2 1 noname 0.0544 21 C10 6.3647 -0.1618 1.4016 C.2 1 noname -0.0205 22 C11 7.8566 0.0054 2.9179 C.2 1 noname 0.0225 23 C12 8.4749 -1.3300 0.9460 C.3 1 noname -0.0420 24 C13 6.7226 0.7145 3.3123 C.2 1 noname 0.0619 25 H1 1.7554 -2.2435 -1.5932 H 1 noname 0.0638 26 H2 0.6682 -1.1635 -3.4591 H 1 noname 0.0458 27 H3 2.2383 -0.8542 -4.2407 H 1 noname 0.0458 28 H4 0.5013 -3.6346 -2.7617 H 1 noname 0.0454 29 H5 1.0107 -4.8082 -4.0689 H 1 noname 0.0454 30 H6 1.7352 -1.4935 -6.0550 H 1 noname 0.0454 31 H7 2.5584 -3.0024 -6.2692 H 1 noname 0.0454 32 H8 2.7352 0.4744 -2.3611 H 1 noname 0.0485 33 H9 2.1642 0.0006 -0.7676 H 1 noname 0.0485 34 H10 -1.2480 -2.8005 -4.2260 H 1 noname 0.0579 35 H11 -1.3949 -4.5119 -4.1850 H 1 noname 0.0579 36 H12 0.0834 -2.3659 -7.3882 H 1 noname 0.0579 37 H13 0.8655 -3.8196 -7.4613 H 1 noname 0.0579 38 H14 6.3546 -1.1002 -0.3786 H 1 noname 0.0890 39 H15 9.3783 -0.7649 0.7169 H 1 noname 0.0437 40 H16 7.9794 -1.6149 0.0179 H 1 noname 0.0437 41 H17 8.7396 -2.2266 1.5066 H 1 noname 0.0437 42 H18 6.6133 1.2331 4.1837 H 1 noname 0.0889 43 H19 9.6937 0.4331 5.1962 H 1 noname 0.2598 44 H20 9.6743 0.2378 3.0984 H 1 noname 0.2792 @BOND 1 1 12 1 2 1 19 1 3 2 17 1 4 2 18 1 5 3 19 2 6 4 11 1 7 4 43 1 8 5 11 2 9 6 13 1 10 6 14 1 11 6 15 1 12 7 8 1 13 7 16 1 14 7 19 1 15 8 20 2 16 9 21 1 17 9 22 1 18 9 23 1 19 10 21 2 20 10 24 1 21 11 22 1 22 11 44 1 23 12 13 1 24 12 16 1 25 12 25 1 26 13 26 1 27 13 27 1 28 14 17 1 29 14 30 1 30 14 31 1 31 15 18 1 32 15 28 1 33 15 29 1 34 16 32 1 35 16 33 1 36 17 36 1 37 17 37 1 38 18 34 1 39 18 35 1 40 20 21 1 41 20 38 1 42 22 24 2 43 23 39 1 44 23 40 1 45 23 41 1 46 24 42 1 @SUBSTRUCTURE 1 noname 1