@MOLECULE 50396817 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 7.4739 0.2695 0.4017 S 1 noname -0.0613 2 O1 8.4937 1.4751 0.5877 O.2 1 noname -0.1932 3 O2 8.0554 -1.0305 1.1088 O.2 1 noname -0.1932 4 N1 5.9524 0.6846 1.1177 N.3 1 noname 0.0110 5 C1 7.2423 -0.0551 -1.3536 C.3 1 noname 0.0604 6 C2 5.1860 1.5805 0.1830 C.3 1 noname 0.0290 7 C3 6.1588 1.0392 2.5584 C.3 1 noname 0.0290 8 C4 4.9994 3.0302 0.7063 C.3 1 noname 0.0128 9 C5 5.0219 1.9361 3.0821 C.3 1 noname 0.0128 10 N2 4.7682 3.1213 2.1818 N.3 1 noname -0.2963 11 C6 5.3928 4.3692 2.6703 C.3 1 noname 0.0251 12 C7 4.9093 4.7168 4.0160 C.2 1 noname -0.0298 13 C8 5.7987 4.6798 5.1027 C.2 1 noname 0.0173 14 C9 3.5559 5.0695 4.1970 C.2 1 noname 0.0031 15 N3 5.3068 4.9626 6.3406 N.2 1 noname -0.2461 16 C10 3.0191 5.3081 5.4799 C.2 1 noname 0.0126 17 C11 3.9795 5.2497 6.5551 C.2 1 noname 0.0632 18 C12 1.6047 5.5012 5.6559 C.2 1 noname 0.0827 19 N4 3.6074 5.1768 7.8551 N.3 1 noname 0.0010 20 N5 1.0670 5.6903 6.9010 N.2 1 noname -0.2172 21 N6 0.7515 5.4973 4.5715 N.2 1 noname -0.2386 22 C13 3.2487 3.9864 8.4496 C.2 1 noname -0.0744 23 C14 -0.2618 5.9581 7.0741 C.2 1 noname 0.0964 24 C15 -0.5750 5.7674 4.7141 C.2 1 noname 0.0686 25 C16 2.8732 4.0065 9.8157 C.2 1 noname -0.0783 26 C17 3.2224 2.7183 7.7739 C.2 1 noname -0.0120 27 N7 -1.0569 6.0151 5.9684 N.2 1 noname -0.2274 28 N8 -0.7695 6.1592 8.2977 N.3 1 noname -0.0771 29 C18 -1.4616 5.7920 3.5544 C.3 1 noname 0.0696 30 N9 2.5091 2.8223 10.4174 N.3 1 noname 0.0091 31 C19 2.8446 1.5071 8.4047 C.2 1 noname 0.0347 32 C20 2.4831 1.6000 9.7715 C.2 1 noname 0.0357 33 O3 2.1393 0.5731 10.3958 O.2 1 noname -0.2955 34 H1 7.2198 -1.1314 -1.5242 H 1 noname 0.0440 35 H2 6.3011 0.3848 -1.6834 H 1 noname 0.0440 36 H3 8.0657 0.3848 -1.9162 H 1 noname 0.0440 37 H4 5.8034 1.6539 -0.7124 H 1 noname 0.0458 38 H5 4.1888 1.1444 0.1231 H 1 noname 0.0458 39 H6 6.0998 0.0999 3.1083 H 1 noname 0.0458 40 H7 7.0718 1.6337 2.5916 H 1 noname 0.0458 41 H8 5.9448 3.5450 0.5352 H 1 noname 0.0444 42 H9 4.0833 3.4076 0.2520 H 1 noname 0.0444 43 H10 4.1123 1.3365 3.0474 H 1 noname 0.0444 44 H11 5.3653 2.3510 4.0298 H 1 noname 0.0444 45 H12 6.4582 4.1625 2.7717 H 1 noname 0.0481 46 H13 5.0527 5.1651 2.0077 H 1 noname 0.0481 47 H14 6.8546 4.4352 4.9870 H 1 noname 0.0843 48 H15 2.9091 5.1600 3.3243 H 1 noname 0.0635 49 H16 3.5971 6.0307 8.3944 H 1 noname 0.1357 50 H17 2.8645 4.9268 10.3998 H 1 noname 0.0770 51 H18 3.5053 2.6726 6.7222 H 1 noname 0.0641 52 H19 -0.1530 6.2351 9.0941 H 1 noname 0.1273 53 H20 -1.7688 6.2351 8.4237 H 1 noname 0.1273 54 H21 -1.6928 4.7706 3.2521 H 1 noname 0.0312 55 H22 -2.3840 6.3118 3.8133 H 1 noname 0.0312 56 H23 -0.9700 6.3118 2.7321 H 1 noname 0.0312 57 H24 2.2451 2.8519 11.3918 H 1 noname 0.1368 58 H25 2.8327 0.5579 7.8691 H 1 noname 0.0675 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 1 35 31 32 1 36 32 33 2 37 5 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 11 45 1 49 11 46 1 50 13 47 1 51 14 48 1 52 19 49 1 53 25 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1