@MOLECULE DB04478 39 40 1 SMALL USER_CHARGES @ATOM 1 S1 1.0550 -0.4973 -3.6700 S 1 noname -0.1429 2 O1 2.0490 -1.6521 -3.2157 O.2 1 noname -0.1930 3 O2 1.5182 0.8828 -3.0304 O.2 1 noname -0.1930 4 N1 -0.5489 -0.8723 -3.1345 N.3 1 noname 0.0154 5 N2 1.0715 -0.3675 -5.3971 N.3 1 noname 0.0099 6 C1 -0.6290 -0.7136 -1.6313 C.3 1 noname 0.0307 7 C2 -1.5487 -0.1675 -4.0123 C.3 1 noname 0.0307 8 C3 2.4544 -0.3377 -5.8703 C.3 1 noname 0.0056 9 C4 0.3820 -1.5181 -5.9788 C.3 1 noname 0.0056 10 C5 -2.0471 -0.3205 -1.0428 C.3 1 noname 0.0188 11 C6 -2.5802 0.7441 -3.2684 C.3 1 noname 0.0188 12 N3 -3.0119 0.0922 -2.0531 N.3 1 noname -0.0942 13 C7 -4.3107 -0.2889 -2.0091 C.2 1 noname 0.0466 14 N4 -4.6240 -1.3929 -2.7832 N.2 1 noname -0.2182 15 C8 -5.2959 0.4774 -1.3086 C.2 1 noname 0.0010 16 C9 -5.9129 -1.8100 -2.9565 C.2 1 noname 0.0714 17 C10 -6.6190 0.0216 -1.5090 C.2 1 noname 0.0157 18 N5 -6.8683 -1.0720 -2.3145 N.2 1 noname -0.2435 19 C11 -6.2494 -2.9707 -3.7757 C.3 1 noname 0.1031 20 O3 -5.8060 -2.7548 -5.1073 O.3 1 noname -0.3882 21 H1 -0.4021 -1.7061 -1.2419 H 1 noname 0.0459 22 H2 0.0346 0.1228 -1.4117 H 1 noname 0.0459 23 H3 -0.9493 0.4968 -4.6348 H 1 noname 0.0459 24 H4 -2.1270 -0.9696 -4.4708 H 1 noname 0.0459 25 H5 3.1307 -0.3231 -5.0156 H 1 noname 0.0409 26 H6 2.6510 -1.2237 -6.4741 H 1 noname 0.0409 27 H7 2.6126 0.5559 -6.4741 H 1 noname 0.0409 28 H8 0.0005 -2.1547 -5.1806 H 1 noname 0.0409 29 H9 -0.4476 -1.1711 -6.5948 H 1 noname 0.0409 30 H10 1.0792 -2.0861 -6.5948 H 1 noname 0.0409 31 H11 -2.4820 -1.2217 -0.6107 H 1 noname 0.0449 32 H12 -1.9094 0.5679 -0.4264 H 1 noname 0.0449 33 H13 -2.0626 1.6468 -2.9439 H 1 noname 0.0449 34 H14 -3.4735 0.8209 -3.8881 H 1 noname 0.0449 35 H15 -5.0591 1.3338 -0.6773 H 1 noname 0.0672 36 H16 -7.4623 0.5226 -1.0338 H 1 noname 0.0841 37 H17 -5.6732 -3.8136 -3.3943 H 1 noname 0.0648 38 H18 -7.3369 -3.0300 -3.8213 H 1 noname 0.0648 39 H19 -5.6626 -3.6007 -5.5380 H 1 noname 0.2106 @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 1 8 5 9 1 9 6 10 1 10 7 11 1 11 10 12 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 18 1 21 19 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 15 35 1 37 17 36 1 38 19 37 1 39 19 38 1 40 20 39 1 @SUBSTRUCTURE 1 noname 1