@MOLECULE DB04140 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9678 -1.6140 -0.0904 S 1 noname -0.1119 2 O1 -0.2292 -2.8979 0.5214 O.2 1 noname -0.1963 3 O2 -2.3543 -1.4842 0.7200 O.2 1 noname -0.1963 4 N1 -1.2802 -1.9106 -1.8086 N.3 1 noname 0.0259 5 C1 0.0098 -0.1519 0.1586 C.2 1 noname 0.0068 6 C2 -2.5669 -2.6671 -1.9373 C.3 1 noname 0.1129 7 C3 -1.2558 -0.6086 -2.5467 C.3 1 noname 0.0763 8 C4 -0.6636 1.1118 0.2504 C.2 1 noname 0.0240 9 C5 1.4458 -0.2252 0.1365 C.2 1 noname 0.0240 10 C6 -2.3892 -4.0211 -1.4208 C.2 1 noname 0.0923 11 C7 -3.1246 -2.7347 -3.3918 C.3 1 noname 0.0470 12 N2 -1.7366 -0.7084 -3.9396 N.3 1 noname -0.0559 13 C8 0.0917 2.3265 0.2833 C.2 1 noname -0.0054 14 C9 2.2154 0.9805 0.1793 C.2 1 noname -0.0054 15 O3 -3.0863 -4.4214 -0.4636 O.2 1 noname -0.2757 16 N3 -1.4787 -4.8347 -1.9729 N.3 1 noname 0.0172 17 C10 -3.1073 -1.2938 -3.9596 C.2 1 noname 0.0485 18 C11 -1.0084 -0.3097 -5.0793 C.3 1 noname 0.0322 19 C12 1.5189 2.2321 0.2435 C.2 1 noname 0.0293 20 O4 -1.3205 -6.0402 -1.5131 O.3 1 noname -0.3185 21 O5 -4.1195 -0.6949 -4.3831 O.2 1 noname -0.2933 22 C13 -0.2166 -1.4344 -5.5688 C.2 1 noname -0.0485 23 O6 2.2418 3.3720 0.2675 O.3 1 noname -0.2737 24 C14 -0.4186 -1.9187 -6.8560 C.2 1 noname -0.0530 25 C15 0.7394 -2.0209 -4.7477 C.2 1 noname -0.0530 26 C16 2.4612 3.8214 -1.0615 C.3 1 noname 0.0423 27 C17 0.3353 -2.9894 -7.3220 C.2 1 noname -0.0594 28 C18 1.4933 -3.0917 -5.2137 C.2 1 noname -0.0594 29 C19 1.2913 -3.5759 -6.5009 C.2 1 noname -0.0613 30 H1 -3.2803 -2.1439 -1.3006 H 1 noname 0.0585 31 H2 -1.9663 0.0421 -2.0368 H 1 noname 0.0619 32 H3 -0.2070 -0.3204 -2.6181 H 1 noname 0.0619 33 H4 -1.7521 1.1493 0.2953 H 1 noname 0.0640 34 H5 1.9490 -1.1908 0.0875 H 1 noname 0.0640 35 H6 -2.4210 -3.3210 -3.9827 H 1 noname 0.0383 36 H7 -4.1686 -3.0411 -3.3256 H 1 noname 0.0383 37 H8 -0.4053 3.2951 0.3371 H 1 noname 0.0650 38 H9 3.3047 0.9463 0.1633 H 1 noname 0.0650 39 H10 -0.9034 -4.5348 -2.7470 H 1 noname 0.1641 40 H11 -1.7477 -0.0744 -5.8449 H 1 noname 0.0486 41 H12 -0.3111 0.4567 -4.7412 H 1 noname 0.0486 42 H13 -1.3232 -6.0195 -0.5533 H 1 noname 0.2380 43 H14 -1.1683 -1.4588 -7.4998 H 1 noname 0.0626 44 H15 0.8979 -1.6412 -3.7384 H 1 noname 0.0626 45 H16 2.5703 2.9616 -1.7224 H 1 noname 0.0535 46 H17 1.6128 4.4238 -1.3861 H 1 noname 0.0535 47 H18 3.3690 4.4238 -1.0961 H 1 noname 0.0535 48 H19 0.1768 -3.3692 -8.3313 H 1 noname 0.0622 49 H20 2.2430 -3.5516 -4.5699 H 1 noname 0.0622 50 H21 1.8825 -4.4156 -6.8664 H 1 noname 0.0622 @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 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 17 1 17 12 18 1 18 12 17 1 19 13 19 2 20 14 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 19 23 1 25 22 24 2 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 2 30 27 29 2 31 28 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 11 35 1 38 11 36 1 39 13 37 1 40 14 38 1 41 16 39 1 42 18 40 1 43 18 41 1 44 20 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 28 49 1 52 29 50 1 @SUBSTRUCTURE 1 noname 1