@MOLECULE 50384255 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 2.6561 1.9942 -1.8672 S 1 noname -0.0296 2 O1 3.1780 2.4412 -3.3011 O.2 1 noname -0.1946 3 O2 1.0900 2.2510 -1.7695 O.2 1 noname -0.1946 4 C1 3.4682 2.9119 -0.6461 C.2 1 noname 0.0129 5 C2 2.9931 0.2427 -1.6251 C.3 1 noname 0.1042 6 C3 3.2602 4.2831 -0.5536 C.2 1 noname 0.0121 7 C4 4.3287 2.2780 0.2426 C.2 1 noname 0.0121 8 C5 1.7766 -0.5257 -1.8726 C.2 1 noname 0.0297 9 C6 3.9127 5.0205 0.4276 C.2 1 noname -0.0376 10 C7 4.9813 3.0153 1.2238 C.2 1 noname -0.0376 11 N1 0.6535 -0.3032 -1.1232 N.2 1 noname -0.2347 12 C8 1.7461 -1.5060 -2.8871 C.2 1 noname 0.0037 13 C9 4.7732 4.3866 1.3162 C.2 1 noname -0.0262 14 C10 -0.5454 -0.9595 -1.2889 C.2 1 noname 0.0825 15 C11 0.5041 -2.1809 -3.0447 C.2 1 noname 0.0490 16 N2 -0.5898 -1.8841 -2.2736 N.2 1 noname -0.2183 17 C12 -1.7227 -0.7817 -0.5309 C.2 1 noname 0.0368 18 N3 0.3489 -3.2393 -3.8665 N.3 1 noname -0.0923 19 N4 -2.8559 -1.5609 -0.7643 N.2 1 noname -0.2210 20 C13 -1.7526 0.2115 0.4884 C.2 1 noname 0.0076 21 C14 -0.0334 -3.0941 -5.2533 C.3 1 noname 0.0281 22 C15 0.3171 -4.5289 -3.2328 C.3 1 noname 0.0281 23 C16 -4.0434 -1.4457 -0.0789 C.2 1 noname 0.0068 24 C17 -2.9646 0.3558 1.2121 C.2 1 noname -0.0309 25 C18 -1.1279 -4.1411 -5.7293 C.3 1 noname 0.0599 26 C19 -1.0955 -5.1784 -3.3896 C.3 1 noname 0.0599 27 C20 -4.1062 -0.4539 0.9410 C.2 1 noname -0.0159 28 O3 -1.7699 -4.9348 -4.6687 O.3 1 noname -0.3786 29 H1 3.6741 -0.1193 -2.3954 H 1 noname 0.0534 30 H2 3.2021 0.0415 -0.5745 H 1 noname 0.0534 31 H3 2.5854 4.7802 -1.2505 H 1 noname 0.0638 32 H4 4.4918 1.2027 0.1701 H 1 noname 0.0638 33 H5 3.7496 6.0958 0.5001 H 1 noname 0.0623 34 H6 5.6561 2.5182 1.9206 H 1 noname 0.0623 35 H7 2.6177 -1.7256 -3.5037 H 1 noname 0.0675 36 H8 5.2849 4.9648 2.0856 H 1 noname 0.0622 37 H9 -0.8849 0.8345 0.7053 H 1 noname 0.0646 38 H10 -0.4833 -2.1025 -5.3008 H 1 noname 0.0459 39 H11 0.8840 -3.3033 -5.8035 H 1 noname 0.0459 40 H12 1.0311 -5.1360 -3.7893 H 1 noname 0.0459 41 H13 0.4806 -4.3286 -2.1739 H 1 noname 0.0459 42 H14 -4.8805 -2.0980 -0.3277 H 1 noname 0.0839 43 H15 -3.0203 1.1093 1.9978 H 1 noname 0.0623 44 H16 -1.9494 -3.5667 -6.1573 H 1 noname 0.0580 45 H17 -0.6105 -4.8859 -6.3340 H 1 noname 0.0580 46 H18 -0.9474 -6.2581 -3.3681 H 1 noname 0.0580 47 H19 -1.7422 -4.7022 -2.6527 H 1 noname 0.0580 48 H20 -5.0243 -0.3151 1.5118 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 13 1 14 11 14 1 15 12 15 2 16 14 16 2 17 14 17 1 18 15 18 1 19 15 16 1 20 17 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 1 28 23 27 2 29 24 27 1 30 25 28 1 31 26 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1