@MOLECULE DB00906 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 0.2178 -1.3885 5.2094 S.3 1 noname -0.2380 2 C1 0.1603 -0.8890 3.5176 C.2 1 noname 0.0129 3 C2 -1.5046 -1.3756 5.5859 C.2 1 noname 0.0080 4 C3 -1.2190 -0.6908 3.2907 C.2 1 noname -0.0147 5 C4 1.2203 -0.8514 2.5993 C.2 1 noname 0.0002 6 C5 -2.0787 -0.9538 4.3764 C.2 1 noname -0.0215 7 C6 -1.7282 -0.2374 1.9996 C.3 1 noname 0.0076 8 C7 2.3292 -0.0345 2.7538 C.2 1 noname 0.0129 9 C8 1.3035 -1.6652 1.5231 C.2 1 noname -0.0406 10 S2 3.7669 0.0492 1.7284 S.3 1 noname -0.2380 11 C9 2.5888 0.9092 3.7557 C.2 1 noname -0.0147 12 C10 0.4018 -2.7388 1.2681 C.3 1 noname -0.0212 13 C11 4.6518 1.3146 2.5664 C.2 1 noname 0.0080 14 C12 3.8063 1.6125 3.6414 C.2 1 noname -0.0215 15 C13 1.6556 1.1505 4.8523 C.3 1 noname 0.0076 16 C14 0.4216 -3.4141 -0.1078 C.3 1 noname 0.0017 17 N1 -0.8533 -4.1373 -0.2908 N.3 1 noname -0.3021 18 C15 -0.6460 -5.2052 -1.3178 C.3 1 noname 0.0104 19 C16 -2.0653 -3.2456 -0.4304 C.3 1 noname -0.0017 20 C17 -1.8035 -5.4689 -2.3471 C.3 1 noname 0.0576 21 C18 -2.4953 -2.9219 -1.8905 C.3 1 noname -0.0396 22 C19 -1.2546 -6.0929 -3.5475 C.2 1 noname 0.1371 23 C20 -2.6268 -4.2075 -2.7474 C.3 1 noname -0.0386 24 O1 -1.6557 -7.2218 -3.9042 O.2 1 noname -0.2544 25 O2 -0.3139 -5.4507 -4.2721 O.3 1 noname -0.2177 26 H1 -2.1304 -1.5985 6.4502 H 1 noname 0.0739 27 H2 -3.1581 -0.8341 4.2833 H 1 noname 0.0634 28 H3 -1.9719 -1.1014 1.3814 H 1 noname 0.0280 29 H4 -2.6242 0.3639 2.1533 H 1 noname 0.0280 30 H5 -0.9684 0.3639 1.5003 H 1 noname 0.0280 31 H6 2.1240 -1.4487 0.8390 H 1 noname 0.0583 32 H7 0.7127 -3.4984 1.9854 H 1 noname 0.0323 33 H8 -0.5765 -2.2677 1.3628 H 1 noname 0.0323 34 H9 5.5964 1.8429 2.4371 H 1 noname 0.0739 35 H10 4.0886 2.3721 4.3704 H 1 noname 0.0634 36 H11 1.3133 0.1970 5.2545 H 1 noname 0.0280 37 H12 2.1561 1.7173 5.6373 H 1 noname 0.0280 38 H13 0.8006 1.7173 4.4837 H 1 noname 0.0280 39 H14 0.4394 -2.6269 -0.8615 H 1 noname 0.0433 40 H15 1.2052 -4.1716 -0.0923 H 1 noname 0.0433 41 H16 0.1998 -4.8448 -1.9034 H 1 noname 0.0438 42 H17 -0.5526 -6.1188 -0.7307 H 1 noname 0.0438 43 H18 -2.8849 -3.8171 0.0053 H 1 noname 0.0430 44 H19 -1.7667 -2.2959 0.0133 H 1 noname 0.0430 45 H20 -2.4986 -6.1780 -1.8975 H 1 noname 0.0422 46 H21 -3.4956 -2.4934 -1.8283 H 1 noname 0.0280 47 H22 -1.6816 -2.3447 -2.3296 H 1 noname 0.0280 48 H23 -2.2440 -3.9244 -3.7279 H 1 noname 0.0275 49 H24 -3.6686 -4.5073 -2.6348 H 1 noname 0.0275 50 H25 0.3103 -5.0246 -3.6802 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 1 9 5 9 2 10 8 10 1 11 8 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 14 2 18 16 17 1 19 17 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 23 1 26 22 24 2 27 22 25 1 28 3 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 9 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 23 48 1 51 23 49 1 52 25 50 1 @SUBSTRUCTURE 1 noname 1