@MOLECULE 118796425 47 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.4354 -1.2753 -0.0060 S.3 1 noname -0.1460 2 O1 1.0415 4.0138 1.9727 O.2 1 noname -0.2905 3 O2 0.1928 7.1381 -0.7424 O.2 1 noname -0.2955 4 O3 4.4538 6.6322 -0.2687 O.3 1 noname -0.2139 5 O4 5.3979 6.7742 1.8664 O.2 1 noname -0.2495 6 N1 1.5698 2.0342 1.2519 N.3 1 noname -0.0706 7 N2 1.2505 5.2258 -0.5248 N.3 1 noname -0.0717 8 N3 3.1649 8.1053 2.6766 N.3 1 noname -0.3190 9 C1 2.0196 1.0316 0.3527 C.3 1 noname 0.0424 10 C2 2.4951 -0.2480 1.0257 C.3 1 noname 0.0281 11 C3 0.9128 0.3803 -0.4772 C.3 1 noname 0.0281 12 C4 1.1945 0.6000 -1.9649 C.3 1 noname -0.0491 13 C5 -0.4792 0.7737 0.0213 C.3 1 noname -0.0491 14 C6 3.9599 -0.5009 0.6631 C.3 1 noname -0.0491 15 C7 2.1461 -0.2709 2.5152 C.3 1 noname -0.0491 16 C8 1.5760 3.3771 1.0284 C.2 1 noname 0.0475 17 C9 2.1425 4.1905 -0.1060 C.3 1 noname 0.0849 18 C10 2.5178 3.5098 -1.4352 C.3 1 noname -0.0408 19 C11 1.1085 6.5323 -0.1508 C.2 1 noname 0.0414 20 C12 1.8030 7.4037 0.8457 C.3 1 noname 0.0460 21 C13 2.9613 6.9709 1.7693 C.3 1 noname 0.0995 22 C14 4.3725 6.7869 1.1517 C.2 1 noname 0.1439 23 H1 2.7287 1.4033 -0.3870 H 1 noname 0.0497 24 H2 2.8348 0.3750 3.0597 H 1 noname 0.0245 25 H3 1.1257 0.0862 2.6548 H 1 noname 0.0245 26 H4 2.2290 -1.2903 2.8921 H 1 noname 0.0245 27 H5 4.6014 0.1208 1.2876 H 1 noname 0.0245 28 H6 4.1227 -0.2525 -0.3856 H 1 noname 0.0245 29 H7 4.1991 -1.5513 0.8291 H 1 noname 0.0245 30 H8 -0.7108 1.7862 -0.3093 H 1 noname 0.0245 31 H9 -1.2185 0.0817 -0.3821 H 1 noname 0.0245 32 H10 -0.5000 0.7333 1.1103 H 1 noname 0.0245 33 H11 0.8778 1.6032 -2.2504 H 1 noname 0.0245 34 H12 0.6439 -0.1355 -2.5514 H 1 noname 0.0245 35 H13 2.2624 0.4888 -2.1528 H 1 noname 0.0245 36 H14 1.2096 1.7238 2.1072 H 1 noname 0.1314 37 H15 3.0929 4.6085 0.2194 H 1 noname 0.0563 38 H16 3.2074 2.6884 -1.2407 H 1 noname 0.0251 39 H17 1.6173 3.1230 -1.9123 H 1 noname 0.0251 40 H18 2.9943 4.2361 -2.0935 H 1 noname 0.0251 41 H19 0.6185 4.9697 -1.2231 H 1 noname 0.1318 42 H20 1.0622 7.9543 1.4255 H 1 noname 0.0382 43 H21 2.1889 8.2356 0.2565 H 1 noname 0.0382 44 H22 2.6754 6.1021 2.3729 H 1 noname 0.0576 45 H23 2.3064 8.2786 3.2032 H 1 noname 0.1192 46 H24 3.4053 8.9370 2.1335 H 1 noname 0.1192 47 H25 5.1772 6.1016 -0.6632 H 1 noname 0.2213 @BOND 1 1 10 1 2 1 11 1 3 2 16 2 4 3 19 2 5 4 22 1 6 4 47 1 7 5 22 2 8 6 9 1 9 6 16 1 10 6 36 1 11 17 7 1 12 7 19 1 13 7 41 1 14 21 8 1 15 8 45 1 16 8 46 1 17 9 10 1 18 9 11 1 19 9 23 1 20 10 14 1 21 10 15 1 22 11 12 1 23 11 13 1 24 12 33 1 25 12 34 1 26 12 35 1 27 13 30 1 28 13 31 1 29 13 32 1 30 14 27 1 31 14 28 1 32 14 29 1 33 15 24 1 34 15 25 1 35 15 26 1 36 16 17 1 37 17 18 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 20 1 43 20 21 1 44 20 42 1 45 20 43 1 46 21 22 1 47 21 44 1 @SUBSTRUCTURE 1 noname 1