@MOLECULE DB03124 52 53 1 SMALL USER_CHARGES @ATOM 1 S1 -1.8680 -0.7434 -0.8596 S 1 noname -0.1188 2 O1 -0.5440 -1.5553 -0.5193 O.2 1 noname -0.1985 3 O2 -3.0757 -1.7584 -1.0582 O.2 1 noname -0.1985 4 N1 -2.2320 0.3394 0.4422 N.3 1 noname 0.0016 5 C1 -1.6311 0.1626 -2.3142 C.2 1 noname 0.0230 6 C2 -1.9335 -0.3126 1.7163 C.3 1 noname 0.0385 7 C3 -1.1310 1.4581 -2.2524 C.2 1 noname 0.0727 8 C4 -1.9410 -0.4048 -3.5447 C.2 1 noname 0.0449 9 C5 -2.2403 0.6001 2.8137 C.2 1 noname -0.0313 10 C6 -0.9406 2.1861 -3.4211 C.2 1 noname 0.0458 11 C7 -1.7506 0.3232 -4.7134 C.2 1 noname 0.0097 12 C8 -2.0363 0.1992 4.1289 C.2 1 noname -0.0373 13 C9 -2.7364 1.8701 2.5434 C.2 1 noname -0.0373 14 C10 -1.2505 1.6187 -4.6516 C.2 1 noname 0.0749 15 C11 -0.4404 3.4815 -3.3593 C.2 1 noname 0.0967 16 C12 -2.3283 1.0682 5.1737 C.2 1 noname -0.0154 17 C13 -3.0285 2.7391 3.5882 C.2 1 noname -0.0154 18 O3 -1.0656 2.3257 -5.7867 O.3 1 noname -0.2726 19 O4 -0.6733 4.1943 -2.3593 O.2 1 noname -0.2568 20 O5 0.2969 3.9697 -4.3794 O.3 1 noname -0.2171 21 C14 -2.8245 2.3381 4.9034 C.2 1 noname -0.0106 22 C15 -3.1166 3.2071 5.9482 C.2 1 noname 0.0134 23 O6 -3.5627 4.3492 5.7050 O.2 1 noname -0.2957 24 N2 -2.9198 2.8206 7.2160 N.3 1 noname -0.0704 25 C16 -3.2161 3.7021 8.2759 C.3 1 noname 0.0820 26 C17 -2.9181 3.0510 9.5482 C.2 1 noname 0.1433 27 C18 -4.6991 4.0755 8.2292 C.3 1 noname 0.0563 28 O7 -2.0751 3.5512 10.3239 O.2 1 noname -0.2940 29 C19 -3.6046 1.8156 9.9145 C.3 1 noname -0.0040 30 C20 -5.0059 4.9883 9.3266 C.2 1 noname 0.1358 31 O8 -5.8549 4.6687 10.1866 O.2 1 noname -0.2553 32 O9 -4.3727 6.1775 9.4126 O.3 1 noname -0.2184 33 H1 -2.5922 1.2828 0.4574 H 1 noname 0.1446 34 H2 -2.6191 -1.1551 1.8073 H 1 noname 0.0492 35 H3 -0.8569 -0.4811 1.7394 H 1 noname 0.0492 36 H4 -0.8880 1.9030 -1.2875 H 1 noname 0.0648 37 H5 -2.3332 -1.4206 -3.5932 H 1 noname 0.0640 38 H6 -1.9936 -0.1217 -5.6784 H 1 noname 0.0650 39 H7 -1.6472 -0.7967 4.3409 H 1 noname 0.0626 40 H8 -2.8965 2.1846 1.5121 H 1 noname 0.0626 41 H9 -2.1683 0.7537 6.2050 H 1 noname 0.0630 42 H10 -3.4176 3.7350 3.3762 H 1 noname 0.0630 43 H11 -0.9456 1.7223 -6.5236 H 1 noname 0.2182 44 H12 0.6634 3.2417 -4.8865 H 1 noname 0.2216 45 H13 -2.5581 1.8900 7.3687 H 1 noname 0.1321 46 H14 -2.5572 4.5616 8.1529 H 1 noname 0.0556 47 H15 -4.8674 4.6413 7.3128 H 1 noname 0.0393 48 H16 -5.2730 3.1695 8.4235 H 1 noname 0.0393 49 H17 -3.6502 1.7336 11.0005 H 1 noname 0.0310 50 H18 -4.6160 1.8278 9.5083 H 1 noname 0.0310 51 H19 -3.0601 0.9632 9.5083 H 1 noname 0.0310 52 H20 -4.2497 6.4085 10.3362 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 2 14 10 15 1 15 11 14 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 2 20 15 20 1 21 16 21 2 22 17 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 25 24 1 27 25 26 1 28 25 27 1 29 26 28 2 30 26 29 1 31 27 30 1 32 30 31 2 33 30 32 1 34 4 33 1 35 6 34 1 36 6 35 1 37 7 36 1 38 8 37 1 39 11 38 1 40 12 39 1 41 13 40 1 42 16 41 1 43 17 42 1 44 18 43 1 45 20 44 1 46 24 45 1 47 25 46 1 48 27 47 1 49 27 48 1 50 29 49 1 51 29 50 1 52 29 51 1 53 32 52 1 @SUBSTRUCTURE 1 noname 1