@MOLECULE DB03262 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.4033 -2.3803 -0.1790 S 1 noname -0.0511 2 O1 2.5503 -3.5484 0.1395 O.2 1 noname -0.1848 3 O2 2.7168 -1.4160 -0.4550 O.2 1 noname -0.1848 4 N1 0.7993 -0.8684 0.7338 N.3 1 noname 0.1141 5 C1 0.4426 -3.2364 1.1970 C.2 1 noname 0.1169 6 C2 -0.4039 -0.2624 0.3601 C.2 1 noname -0.0098 7 C3 1.3046 -0.6888 1.9808 C.2 1 noname -0.0146 8 S2 -0.7781 -4.5002 1.1068 S.3 1 noname -0.0892 9 C4 0.4083 -2.8074 2.5357 C.2 1 noname 0.0839 10 C5 -0.6956 -0.0119 -1.0271 C.2 1 noname -0.0089 11 C6 -1.4448 -0.0449 1.3432 C.2 1 noname -0.0485 12 C7 1.0875 -1.6590 2.8959 C.2 1 noname 0.0060 13 C8 2.0407 0.4861 2.3601 C.3 1 noname 0.0355 14 C9 -1.2971 -4.4953 2.7949 C.2 1 noname 0.1228 15 C10 -0.4917 -3.5002 3.3796 C.2 1 noname 0.0783 16 C11 -2.0124 0.3737 -1.4372 C.2 1 noname 0.0021 17 C12 -2.7620 0.3338 0.9629 C.2 1 noname -0.0482 18 N2 3.3873 0.4992 1.7156 N.3 1 noname -0.2934 19 S3 -2.5052 -5.4778 3.5486 S 1 noname -0.0932 20 O3 -2.2963 0.5991 -2.7376 O.3 1 noname -0.2852 21 C13 -3.0234 0.5139 -0.4246 C.2 1 noname -0.0383 22 C14 3.9770 1.8878 1.7607 C.3 1 noname 0.0223 23 C15 4.2714 -0.6457 2.1683 C.3 1 noname 0.0223 24 O4 -3.3885 -6.1828 2.4303 O.2 1 noname -0.1936 25 O5 -3.4347 -4.5671 4.4622 O.2 1 noname -0.1936 26 N3 -1.7399 -6.6854 4.5263 N.3 1 noname -0.0056 27 C16 5.4245 2.0572 2.3373 C.3 1 noname 0.0595 28 C17 5.2520 -0.2911 3.3157 C.3 1 noname 0.0595 29 O6 6.0032 0.9417 3.1007 O.3 1 noname -0.3786 30 H1 0.0898 -0.1155 -1.7758 H 1 noname 0.0667 31 H2 -1.2298 -0.1705 2.4043 H 1 noname 0.0639 32 H3 1.4556 -1.5171 3.9120 H 1 noname 0.0644 33 H4 1.4821 1.3301 1.9554 H 1 noname 0.0492 34 H5 2.1995 0.4029 3.4352 H 1 noname 0.0492 35 H6 -0.5622 -3.2751 4.4438 H 1 noname 0.0655 36 H7 -3.5435 0.4809 1.7084 H 1 noname 0.0624 37 H8 -2.3959 -0.2398 -3.1935 H 1 noname 0.2181 38 H9 -4.0398 0.7698 -0.7240 H 1 noname 0.0650 39 H10 4.0405 2.1833 0.7134 H 1 noname 0.0454 40 H11 3.3228 2.4319 2.4418 H 1 noname 0.0454 41 H12 3.5880 -1.3914 2.5744 H 1 noname 0.0454 42 H13 4.8911 -0.8872 1.3048 H 1 noname 0.0454 43 H14 -2.2556 -7.5057 4.8113 H 1 noname 0.1404 44 H15 -0.7779 -6.5693 4.8113 H 1 noname 0.1404 45 H16 6.0866 2.1470 1.4761 H 1 noname 0.0579 46 H17 5.3685 2.8640 3.0681 H 1 noname 0.0579 47 H18 4.6468 -0.0930 4.2003 H 1 noname 0.0579 48 H19 6.0101 -1.0740 3.3382 H 1 noname 0.0579 @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 2 9 6 10 2 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 9 15 1 15 9 12 1 16 10 16 1 17 11 17 2 18 13 18 1 19 14 19 1 20 14 15 2 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 2 27 19 25 2 28 19 26 1 29 22 27 1 30 23 28 1 31 27 29 1 32 28 29 1 33 10 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 15 35 1 39 17 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1