@MOLECULE 50398400 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 1.8707 0.2294 0.0663 S.3 1 noname -0.1910 2 C1 0.1347 0.1491 0.2968 C.2 1 noname 0.0036 3 C2 2.0318 1.9542 -0.2890 C.2 1 noname 0.0585 4 C3 -0.7936 -0.8647 0.5849 C.2 1 noname 0.0749 5 C4 -0.2802 1.4670 0.0720 C.2 1 noname 0.0869 6 C5 0.7090 2.4164 -0.2336 C.2 1 noname 0.0453 7 C6 3.2468 2.7128 -0.5714 C.3 1 noname 0.0965 8 N1 -2.0837 -0.4866 0.6793 N.2 1 noname -0.2277 9 N2 -0.5413 -2.1882 0.6619 N.3 1 noname -0.0827 10 N3 -1.5892 1.7538 0.1542 N.2 1 noname -0.2374 11 O1 4.1296 2.6226 0.5372 O.3 1 noname -0.3731 12 C7 3.9291 2.1386 -1.8147 C.3 1 noname -0.0310 13 C8 2.8867 4.1791 -0.8187 C.3 1 noname -0.0310 14 C9 -2.5061 0.7957 0.4680 C.2 1 noname 0.0815 15 C10 -0.0895 -2.8017 1.8908 C.3 1 noname 0.0282 16 C11 -0.8932 -2.9571 -0.5050 C.3 1 noname 0.0282 17 C12 3.4963 3.1555 1.6910 C.3 1 noname 0.0368 18 C13 -3.8817 1.1132 0.5609 C.2 1 noname 0.0076 19 C14 -0.7881 -4.1782 2.1443 C.3 1 noname 0.0599 20 C15 -2.0101 -3.9521 -0.0841 C.3 1 noname 0.0599 21 C16 -4.3582 2.4384 0.3353 C.2 1 noname 0.0471 22 C17 -4.8703 0.1380 0.8873 C.2 1 noname 0.0471 23 O2 -1.9186 -4.4893 1.2734 O.3 1 noname -0.3786 24 N4 -5.6824 2.7327 0.4332 N.2 1 noname -0.2252 25 N5 -6.1852 0.4768 0.9746 N.2 1 noname -0.2252 26 C18 -6.6077 1.7667 0.7513 C.2 1 noname 0.0970 27 N6 -7.9077 2.0786 0.8429 N.3 1 noname -0.0784 28 H1 0.4619 3.4617 -0.4188 H 1 noname 0.0658 29 H2 3.9056 1.0497 -1.7718 H 1 noname 0.0263 30 H3 3.4037 2.4785 -2.7072 H 1 noname 0.0263 31 H4 4.9641 2.4785 -1.8508 H 1 noname 0.0263 32 H5 2.7616 4.6886 0.1368 H 1 noname 0.0263 33 H6 3.6853 4.6590 -1.3844 H 1 noname 0.0263 34 H7 1.9567 4.2345 -1.3844 H 1 noname 0.0263 35 H8 0.9719 -2.9932 1.7330 H 1 noname 0.0459 36 H9 -0.4090 -2.1183 2.6775 H 1 noname 0.0459 37 H10 -1.3142 -2.2469 -1.2166 H 1 noname 0.0459 38 H11 -0.0030 -3.5287 -0.7674 H 1 noname 0.0459 39 H12 3.1488 2.3393 2.3244 H 1 noname 0.0530 40 H13 4.2073 3.7682 2.2454 H 1 noname 0.0530 41 H14 2.6469 3.7682 1.3890 H 1 noname 0.0530 42 H15 -0.0550 -4.9503 1.9108 H 1 noname 0.0580 43 H16 -1.2285 -4.1282 3.1402 H 1 noname 0.0580 44 H17 -2.9433 -3.3889 -0.0841 H 1 noname 0.0580 45 H18 -1.9021 -4.8281 -0.7238 H 1 noname 0.0580 46 H19 -3.6854 3.2566 0.0786 H 1 noname 0.0848 47 H20 -4.6116 -0.9038 1.0768 H 1 noname 0.0848 48 H21 -8.1935 3.0467 0.8775 H 1 noname 0.1273 49 H22 -8.6017 1.3456 0.8775 H 1 noname 0.1273 @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 11 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 23 1 26 21 24 1 27 22 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 6 28 1 32 12 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 13 33 1 37 13 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 17 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 22 47 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1