@MOLECULE 50343759 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 1.8012 0.2634 0.2751 S.3 1 noname -0.1921 2 C1 0.0469 0.1156 0.3383 C.2 1 noname -0.0011 3 C2 1.9170 1.9941 -0.0819 C.2 1 noname 0.0586 4 C3 -0.9016 -0.9084 0.5525 C.2 1 noname 0.0736 5 C4 -0.4223 1.4110 0.0501 C.2 1 noname 0.0865 6 C5 0.5724 2.3931 -0.1671 C.2 1 noname 0.0452 7 C6 3.1175 2.8083 -0.2475 C.3 1 noname 0.0934 8 N1 -2.2330 -0.5802 0.5103 N.2 1 noname -0.2325 9 N2 -0.5856 -2.2169 0.6742 N.3 1 noname -0.0828 10 N3 -1.7621 1.6409 -0.0024 N.2 1 noname -0.2420 11 O1 3.8853 2.7678 0.9464 O.3 1 noname -0.3848 12 C7 3.9498 2.2595 -1.4081 C.3 1 noname -0.0313 13 C8 2.7159 4.2540 -0.5468 C.3 1 noname -0.0313 14 C9 -2.6957 0.6691 0.2322 C.2 1 noname 0.0794 15 C10 -0.2473 -2.8239 1.9470 C.3 1 noname 0.0282 16 C11 -0.8073 -3.0270 -0.5005 C.3 1 noname 0.0282 17 C12 -4.0573 0.9453 0.1884 C.2 1 noname -0.0185 18 C13 -0.9222 -4.2299 2.1577 C.3 1 noname 0.0599 19 C14 -1.9480 -4.0473 -0.1965 C.3 1 noname 0.0599 20 C15 -4.4964 2.2325 -0.0987 C.2 1 noname -0.0118 21 C16 -4.9797 -0.0657 0.4317 C.2 1 noname -0.0118 22 O2 -1.9436 -4.6018 1.1689 O.3 1 noname -0.3786 23 C17 -5.8580 2.5087 -0.1425 C.2 1 noname -0.0223 24 C18 -6.3413 0.2106 0.3879 C.2 1 noname -0.0223 25 C19 -6.7804 1.4978 0.1008 C.2 1 noname -0.0033 26 N4 -8.0930 1.7641 0.0586 N.3 1 noname -0.1343 27 C20 -8.9431 1.0668 0.8245 C.2 1 noname 0.0382 28 O3 -10.1676 1.3152 0.7851 O.2 1 noname -0.2747 29 N5 -8.4806 0.1032 1.6327 N.3 1 noname -0.0587 30 C21 -9.3751 -0.6306 2.4387 C.3 1 noname 0.0011 31 C22 -8.5954 -1.6603 3.2588 C.3 1 noname -0.0521 32 H1 0.3106 3.4267 -0.3934 H 1 noname 0.0658 33 H2 4.0443 1.8539 1.1937 H 1 noname 0.2113 34 H3 3.9327 1.1699 -1.3841 H 1 noname 0.0263 35 H4 3.5317 2.6088 -2.3521 H 1 noname 0.0263 36 H5 4.9781 2.6088 -1.3147 H 1 noname 0.0263 37 H6 2.5668 4.7910 0.3900 H 1 noname 0.0263 38 H7 3.5050 4.7387 -1.1217 H 1 noname 0.0263 39 H8 1.7899 4.2623 -1.1217 H 1 noname 0.0263 40 H9 0.8300 -2.9816 1.8954 H 1 noname 0.0459 41 H10 -0.6637 -2.1452 2.6913 H 1 noname 0.0459 42 H11 -1.1608 -2.3393 -1.2687 H 1 noname 0.0459 43 H12 0.1173 -3.5841 -0.6514 H 1 noname 0.0459 44 H13 -0.1403 -4.9774 2.0241 H 1 noname 0.0580 45 H14 -1.4713 -4.1775 3.0979 H 1 noname 0.0580 46 H15 -2.8862 -3.4964 -0.2627 H 1 noname 0.0580 47 H16 -1.7758 -4.9099 -0.8403 H 1 noname 0.0580 48 H17 -3.7731 3.0252 -0.2895 H 1 noname 0.0630 49 H18 -4.6354 -1.0750 0.6568 H 1 noname 0.0630 50 H19 -6.2024 3.5181 -0.3676 H 1 noname 0.0639 51 H20 -7.0647 -0.5822 0.5786 H 1 noname 0.0639 52 H21 -8.4416 2.4903 -0.5506 H 1 noname 0.1384 53 H22 -7.4848 -0.0655 1.6343 H 1 noname 0.1323 54 H23 -9.8058 0.0965 3.1272 H 1 noname 0.0430 55 H24 -10.0177 -1.1678 1.7412 H 1 noname 0.0430 56 H25 -8.7428 -1.4657 4.3211 H 1 noname 0.0243 57 H26 -8.9536 -2.6617 3.0197 H 1 noname 0.0243 58 H27 -7.5345 -1.5872 3.0197 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 7 12 1 13 7 13 1 14 8 14 2 15 9 15 1 16 9 16 1 17 10 14 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 22 1 25 20 23 1 26 21 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 29 30 1 34 30 31 1 35 6 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1