@MOLECULE 50302283 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.7574 -0.2874 -0.2821 S.3 1 noname -0.1793 2 C1 0.0287 -0.1021 0.0112 C.2 1 noname 0.0891 3 C2 2.2173 1.4032 -0.3372 C.2 1 noname 0.0568 4 N1 -0.1093 1.2474 0.0560 N.2 1 noname -0.2014 5 C3 -0.9374 -1.1422 0.1636 C.2 1 noname -0.0188 6 C4 0.9978 2.0679 -0.1160 C.2 1 noname 0.0598 7 C5 -2.3221 -0.8288 0.3988 C.2 1 noname 0.0017 8 C6 -0.5115 -2.5166 0.0813 C.2 1 noname 0.0017 9 C7 0.8929 3.4938 -0.0657 C.2 1 noname 0.0390 10 C8 -3.2810 -1.8839 0.5503 C.2 1 noname 0.0424 11 C9 -1.4535 -3.5802 0.2299 C.2 1 noname 0.0424 12 N2 -0.3672 3.9410 0.2050 N.2 1 noname -0.2124 13 C10 1.9310 4.4526 -0.2734 C.2 1 noname -0.0079 14 O1 -4.5839 -1.6078 0.7711 O.3 1 noname -0.2649 15 C11 -2.8231 -3.2372 0.4618 C.2 1 noname 0.0624 16 O2 -1.0632 -4.8703 0.1539 O.3 1 noname -0.2649 17 C12 -0.6846 5.2698 0.2581 C.2 1 noname 0.0914 18 C13 1.5991 5.8260 -0.1990 C.2 1 noname 0.0162 19 C14 -5.2620 -1.4994 -0.4719 C.3 1 noname 0.0424 20 O3 -3.7230 -4.2336 0.6033 O.3 1 noname -0.2647 21 C15 -1.1471 -5.3116 -1.1932 C.3 1 noname 0.0424 22 N3 0.3087 6.1913 0.0566 N.2 1 noname -0.2302 23 N4 -1.9782 5.5953 0.3720 N.3 1 noname -0.0568 24 C16 -2.5650 5.8990 1.6428 C.3 1 noname 0.0296 25 C17 -2.7675 5.3761 -0.7952 C.3 1 noname 0.0296 26 C18 -4.0036 5.2826 1.8380 C.3 1 noname 0.0600 27 C19 -3.7963 4.2283 -0.5117 C.3 1 noname 0.0600 28 O4 -4.3847 4.2754 0.8288 O.3 1 noname -0.3786 29 H1 3.1384 1.9659 -0.4887 H 1 noname 0.0763 30 H2 -2.6453 0.2103 0.4624 H 1 noname 0.0658 31 H3 0.5372 -2.7550 -0.0959 H 1 noname 0.0658 32 H4 2.9546 4.1429 -0.4842 H 1 noname 0.0662 33 H5 2.3439 6.6093 -0.3399 H 1 noname 0.0841 34 H6 -5.4730 -2.4964 -0.8587 H 1 noname 0.0535 35 H7 -6.1980 -0.9594 -0.3293 H 1 noname 0.0535 36 H8 -4.6354 -0.9594 -1.1817 H 1 noname 0.0535 37 H9 -3.8727 -4.3994 1.5370 H 1 noname 0.2184 38 H10 -1.1488 -6.4013 -1.2191 H 1 noname 0.0535 39 H11 -2.0668 -4.9362 -1.6419 H 1 noname 0.0535 40 H12 -0.2903 -4.9362 -1.7526 H 1 noname 0.0535 41 H13 -1.8996 5.4210 2.3618 H 1 noname 0.0459 42 H14 -2.6682 6.9840 1.6334 H 1 noname 0.0459 43 H15 -3.3192 6.3041 -0.9456 H 1 noname 0.0459 44 H16 -2.0657 5.0302 -1.5540 H 1 noname 0.0459 45 H17 -3.9875 4.7305 2.7777 H 1 noname 0.0580 46 H18 -4.7183 6.0929 1.6942 H 1 noname 0.0580 47 H19 -4.6396 4.3803 -1.1854 H 1 noname 0.0580 48 H20 -3.2431 3.2894 -0.5341 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 2 8 5 8 1 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 11 16 1 17 11 15 1 18 12 17 1 19 13 18 2 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 2 24 17 23 1 25 18 22 1 26 23 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 28 1 32 3 29 1 33 7 30 1 34 8 31 1 35 13 32 1 36 18 33 1 37 19 34 1 38 19 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 21 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1