@MOLECULE 50315908 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 5.4181 3.3213 0.0298 S 1 noname -0.0614 2 O1 6.1820 4.4266 0.8799 O.2 1 noname -0.1932 3 O2 5.6794 3.5693 -1.5188 O.2 1 noname -0.1932 4 N1 3.7189 3.4179 0.3512 N.3 1 noname 0.0107 5 C1 6.0232 1.6887 0.4865 C.3 1 noname 0.0604 6 C2 3.0513 2.2386 -0.1974 C.3 1 noname 0.0504 7 C3 3.4986 3.4750 1.7954 C.3 1 noname 0.0051 8 C4 1.6190 2.3201 0.0736 C.2 1 noname 0.0520 9 S2 0.4701 3.5629 -0.4396 S.3 1 noname -0.1960 10 C5 0.8151 1.4302 0.8061 C.2 1 noname 0.0408 11 C6 -0.9763 2.9303 0.3257 C.2 1 noname 0.0031 12 C7 -0.5544 1.7469 0.9345 C.2 1 noname 0.0863 13 C8 -2.3370 3.3208 0.4211 C.2 1 noname 0.0745 14 N2 -1.4491 0.9918 1.5951 N.2 1 noname -0.2379 15 N3 -3.1577 2.5104 1.1250 N.2 1 noname -0.2282 16 N4 -2.8939 4.3823 -0.2074 N.3 1 noname -0.0828 17 C9 -2.7517 1.3559 1.7068 C.2 1 noname 0.0811 18 C10 -2.8684 5.7084 0.3727 C.3 1 noname 0.0282 19 C11 -3.6673 4.0828 -1.3844 C.3 1 noname 0.0282 20 C12 -3.6581 0.5568 2.4010 C.2 1 noname 0.0076 21 C13 -4.2385 6.4516 0.2240 C.3 1 noname 0.0599 22 C14 -5.1500 4.4518 -1.0862 C.3 1 noname 0.0599 23 C15 -5.0361 0.9252 2.5293 C.2 1 noname 0.0471 24 C16 -3.2463 -0.6682 3.0176 C.2 1 noname 0.0471 25 O3 -5.3591 5.6398 -0.2609 O.3 1 noname -0.3786 26 N5 -5.8975 0.1173 3.2202 N.2 1 noname -0.2252 27 N6 -4.1568 -1.4322 3.6950 N.2 1 noname -0.2252 28 C17 -5.4618 -1.0430 3.7933 C.2 1 noname 0.0970 29 N7 -6.3299 -1.8129 4.4636 N.3 1 noname -0.0784 30 H1 6.0547 1.6036 1.5727 H 1 noname 0.0440 31 H2 5.3561 0.9276 0.0816 H 1 noname 0.0440 32 H3 7.0251 1.5462 0.0816 H 1 noname 0.0440 33 H4 3.1694 2.2847 -1.2800 H 1 noname 0.0504 34 H5 3.4273 1.3779 0.3557 H 1 noname 0.0504 35 H6 3.4378 2.4623 2.1940 H 1 noname 0.0408 36 H7 4.3267 4.0026 2.2687 H 1 noname 0.0408 37 H8 2.5671 4.0026 2.0003 H 1 noname 0.0408 38 H9 1.2365 0.5314 1.2562 H 1 noname 0.0657 39 H10 -2.6984 5.5413 1.4363 H 1 noname 0.0459 40 H11 -2.1323 6.2539 -0.2179 H 1 noname 0.0459 41 H12 -3.2960 4.7506 -2.1618 H 1 noname 0.0459 42 H13 -3.6012 3.0028 -1.5165 H 1 noname 0.0459 43 H14 -4.5428 6.7503 1.2272 H 1 noname 0.0580 44 H15 -4.1029 7.2055 -0.5514 H 1 noname 0.0580 45 H16 -5.6059 4.7091 -2.0422 H 1 noname 0.0580 46 H17 -5.5600 3.6378 -0.4884 H 1 noname 0.0580 47 H18 -5.4376 1.8394 2.0920 H 1 noname 0.0848 48 H19 -2.2180 -1.0266 2.9703 H 1 noname 0.0848 49 H20 -7.2374 -1.4486 4.7162 H 1 noname 0.1273 50 H21 -6.0767 -2.7574 4.7162 H 1 noname 0.1273 @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 8 9 1 9 8 10 2 10 9 11 1 11 10 12 1 12 11 13 1 13 11 12 2 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 22 25 1 28 23 26 1 29 24 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 5 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 7 37 1 41 10 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 24 48 1 52 29 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1