@MOLECULE DB04659 47 48 1 SMALL USER_CHARGES @ATOM 1 S1 -2.4148 3.0109 0.1453 S 1 noname 0.0602 2 O1 -3.5640 3.9291 0.7489 O.2 1 noname -0.1163 3 O2 -1.5565 3.8519 -0.8959 O.2 1 noname -0.1163 4 O3 -3.1077 1.6832 -0.6381 O.3 1 noname -0.0232 5 O4 -1.4129 2.4686 1.3936 O.3 1 noname -0.1078 6 N1 -3.0874 0.6754 0.1226 N.2 1 noname -0.1135 7 C1 -2.2026 -0.2578 0.2119 C.2 1 noname 0.0901 8 S2 -0.7067 -0.3143 -0.6741 S.3 1 noname -0.0637 9 C2 -2.5106 -1.3733 1.0990 C.3 1 noname 0.0234 10 C3 -0.8196 0.8515 -2.0723 C.3 1 noname 0.0398 11 C4 -3.8539 -1.3596 1.7119 C.2 1 noname -0.0521 12 C5 0.5392 1.2778 -2.6782 C.3 1 noname 0.0948 13 C6 -1.9231 0.3064 -3.0180 C.3 1 noname -0.0307 14 C7 -4.1194 -0.4700 2.8159 C.2 1 noname -0.0554 15 C8 -4.9257 -2.1287 1.1264 C.2 1 noname -0.0554 16 O5 0.8918 2.4926 -2.0200 O.3 1 noname -0.3890 17 C9 0.5406 1.5907 -4.1927 C.3 1 noname 0.1073 18 C10 -1.4925 -0.1780 -4.4149 C.3 1 noname 0.0118 19 C11 -5.4508 -0.3102 3.3048 C.2 1 noname -0.0601 20 C12 -6.2613 -1.9774 1.6138 C.2 1 noname -0.0601 21 O6 1.8610 1.6573 -4.7265 O.3 1 noname -0.3875 22 C13 -0.3240 0.6285 -5.0653 C.3 1 noname 0.0876 23 C14 -1.0902 -1.6611 -4.3937 C.3 1 noname 0.0486 24 C15 -6.5022 -1.0633 2.6910 C.2 1 noname -0.0615 25 O7 -0.9127 1.4469 -6.0617 O.3 1 noname -0.3898 26 O8 -2.1940 -2.4448 -3.9650 O.3 1 noname -0.3958 27 H1 -1.4050 1.5087 1.4035 H 1 noname 0.2409 28 H2 -2.4873 -2.2577 0.4624 H 1 noname 0.0388 29 H3 -1.8088 -1.2797 1.9278 H 1 noname 0.0388 30 H4 -1.1179 1.8925 -1.9482 H 1 noname 0.0448 31 H5 1.2636 0.4837 -2.4975 H 1 noname 0.0640 32 H6 -2.3103 -0.5832 -2.5213 H 1 noname 0.0283 33 H7 -2.5808 1.1547 -3.2073 H 1 noname 0.0283 34 H8 -3.3074 0.0861 3.2845 H 1 noname 0.0625 35 H9 -4.7257 -2.8265 0.3132 H 1 noname 0.0625 36 H10 0.8544 2.3640 -1.0694 H 1 noname 0.2106 37 H11 0.1584 2.6074 -4.2839 H 1 noname 0.0655 38 H12 -2.3879 -0.0270 -5.0179 H 1 noname 0.0354 39 H13 -5.6602 0.3719 4.1288 H 1 noname 0.0622 40 H14 -7.0793 -2.5472 1.1731 H 1 noname 0.0622 41 H15 2.4958 1.6893 -4.0070 H 1 noname 0.2106 42 H16 0.3602 -0.1179 -5.4687 H 1 noname 0.0632 43 H17 -0.8942 -1.9738 -5.4193 H 1 noname 0.0567 44 H18 -0.3260 -1.7942 -3.6279 H 1 noname 0.0567 45 H19 -7.5212 -0.9364 3.0565 H 1 noname 0.0622 46 H20 -1.4172 2.1481 -5.6430 H 1 noname 0.2105 47 H21 -2.2199 -2.4633 -3.0056 H 1 noname 0.2100 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 7 8 1 8 7 9 1 9 10 8 1 10 9 11 1 11 10 12 1 12 10 13 1 13 11 14 2 14 11 15 1 15 12 16 1 16 12 17 1 17 13 18 1 18 14 19 1 19 15 20 2 20 17 21 1 21 17 22 1 22 18 23 1 23 18 22 1 24 19 24 2 25 20 24 1 26 22 25 1 27 23 26 1 28 5 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 21 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 25 46 1 48 26 47 1 @SUBSTRUCTURE 1 noname 1