@MOLECULE 50360063 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 5.1801 -2.2899 -0.5549 S 1 noname -0.0730 2 O1 5.7489 -3.4926 0.3157 O.2 1 noname -0.1871 3 O2 6.3884 -1.5023 -1.2241 O.2 1 noname -0.1871 4 N1 4.3100 -1.2461 0.4329 N.3 1 noname 0.1208 5 C1 4.1426 -2.9129 -1.7911 C.2 1 noname 0.0383 6 N2 5.0680 -0.7769 1.3164 N.2 1 noname -0.2355 7 C2 3.2534 -1.9504 1.0458 C.3 1 noname 0.0626 8 C3 3.4907 -2.0415 -2.6558 C.2 1 noname 0.0501 9 C4 3.9610 -4.2850 -1.9197 C.2 1 noname 0.0962 10 C5 4.6106 0.0431 2.1789 C.2 1 noname 0.0431 11 C6 3.8233 -3.0933 1.8882 C.3 1 noname 0.0593 12 C7 2.6571 -2.5421 -3.6491 C.2 1 noname -0.0156 13 C8 3.6815 -0.6003 -2.5207 C.3 1 noname 0.0193 14 C9 3.1274 -4.7856 -2.9130 C.2 1 noname 0.0466 15 C10 5.4320 0.5514 3.1363 C.2 1 noname 0.0357 16 O3 2.7592 -3.8027 2.5054 O.3 1 noname -0.3948 17 C11 2.4755 -3.9142 -3.7777 C.2 1 noname 0.0561 18 N3 2.9569 -6.0738 -3.0338 N.2 1 noname -0.0148 19 C12 5.1174 1.4484 4.1509 C.2 1 noname -0.0161 20 C13 6.7891 0.2962 3.3324 C.2 1 noname 0.0367 21 O4 3.0284 -6.7613 -2.0960 O.2 1 noname -0.1447 22 O5 2.7139 -6.5760 -4.1691 O.3 1 noname -0.1447 23 N4 6.2589 1.7453 4.8496 N.3 1 noname -0.0595 24 C14 3.8483 1.9767 4.5174 C.2 1 noname 0.0260 25 N5 7.2376 1.0389 4.3618 N.2 1 noname -0.3003 26 C15 6.3180 2.5909 5.9337 C.2 1 noname -0.0458 27 C16 3.8664 2.8293 5.6586 C.2 1 noname 0.0401 28 C17 5.0772 3.1421 6.3707 C.2 1 noname 0.0082 29 C18 2.7537 3.3409 6.0700 C.1 1 noname 0.0691 30 N6 1.7649 3.7955 6.4354 N.1 1 noname -0.1831 31 H1 2.7817 -1.2345 1.7190 H 1 noname 0.0490 32 H2 2.6823 -2.3850 0.2254 H 1 noname 0.0490 33 H3 4.4722 -4.9684 -1.2417 H 1 noname 0.0664 34 H4 3.5544 0.3005 2.1006 H 1 noname 0.0861 35 H5 4.2958 -3.8071 1.2134 H 1 noname 0.0578 36 H6 4.3952 -2.6567 2.7070 H 1 noname 0.0578 37 H7 2.1459 -1.8587 -4.3272 H 1 noname 0.0626 38 H8 3.7165 -0.3359 -1.4639 H 1 noname 0.0280 39 H9 4.6175 -0.3114 -2.9987 H 1 noname 0.0280 40 H10 2.8530 -0.0777 -2.9987 H 1 noname 0.0280 41 H11 2.8468 -3.7443 3.4596 H 1 noname 0.2100 42 H12 1.8218 -4.3067 -4.5566 H 1 noname 0.0647 43 H13 7.4136 -0.3896 2.7599 H 1 noname 0.0864 44 H14 2.9354 1.7468 3.9680 H 1 noname 0.0657 45 H15 7.2744 2.8074 6.4098 H 1 noname 0.0813 46 H16 5.0544 3.7972 7.2416 H 1 noname 0.0650 @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 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 1 16 12 17 2 17 14 18 1 18 14 17 1 19 15 19 2 20 15 20 1 21 18 21 2 22 18 22 1 23 19 23 1 24 19 24 1 25 20 25 2 26 23 26 1 27 23 25 1 28 24 27 2 29 26 28 2 30 27 29 1 31 27 28 1 32 29 30 3 33 7 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 13 40 1 43 16 41 1 44 17 42 1 45 20 43 1 46 24 44 1 47 26 45 1 48 28 46 1 @SUBSTRUCTURE 1 noname 1