@MOLECULE DB03446 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0376 3.6165 3.5549 O.2 1 noname -0.2958 2 C1 -0.5758 3.9427 2.4749 C.2 1 noname 0.0142 3 N1 -1.6829 4.6976 2.4791 N.3 1 noname -0.0746 4 C2 0.0026 3.5004 1.2070 C.2 1 noname -0.0011 5 C3 -2.2407 5.1242 3.7018 C.3 1 noname 0.0281 6 C4 1.1750 2.7028 1.2532 C.2 1 noname 0.0142 7 C5 -0.6103 3.8493 -0.0409 C.2 1 noname -0.0273 8 C6 -3.4320 5.9265 3.4397 C.2 1 noname -0.0486 9 C7 1.7366 2.2527 0.0210 C.2 1 noname 0.0169 10 C8 -0.1131 3.3138 -1.2641 C.2 1 noname -0.0359 11 C9 -4.1569 6.4608 4.4985 C.2 1 noname -0.0531 12 C10 -3.8412 6.1560 2.1313 C.2 1 noname -0.0531 13 O2 3.0148 1.7148 0.0183 O.3 1 noname -0.2509 14 C11 1.0422 2.4767 -1.2120 C.2 1 noname -0.0115 15 C12 -5.2911 7.2246 4.2490 C.2 1 noname -0.0594 16 C13 -4.9754 6.9199 1.8817 C.2 1 noname -0.0594 17 C14 4.0811 2.7305 -0.0728 C.3 1 noname 0.1922 18 C15 -5.7003 7.4542 2.9406 C.2 1 noname -0.0613 19 O3 5.3880 2.0778 0.1629 O.3 1 noname -0.3409 20 C16 4.0027 3.5985 -1.3890 C.3 1 noname 0.1338 21 C17 6.5728 2.4744 -0.5977 C.3 1 noname 0.1124 22 O4 2.6473 3.7231 -1.7938 O.3 1 noname -0.3849 23 C18 4.7978 2.8625 -2.4801 C.3 1 noname 0.1134 24 C19 6.3000 2.7316 -2.1103 C.3 1 noname 0.1112 25 C20 7.1861 3.7276 0.0302 C.3 1 noname 0.0722 26 O5 4.6723 3.5612 -3.7099 O.3 1 noname -0.3873 27 O6 6.9930 3.8998 -2.5243 O.3 1 noname -0.3874 28 O7 7.5562 3.4515 1.3730 O.3 1 noname -0.3934 29 H1 -2.0860 4.9387 1.5849 H 1 noname 0.1317 30 H2 -2.5639 4.2210 4.2195 H 1 noname 0.0483 31 H3 -1.5009 5.7802 4.1606 H 1 noname 0.0483 32 H4 1.6315 2.4431 2.2083 H 1 noname 0.0658 33 H5 -1.4627 4.5285 -0.0598 H 1 noname 0.0630 34 H6 -0.6023 3.5380 -2.2120 H 1 noname 0.0623 35 H7 -3.8360 6.2807 5.5245 H 1 noname 0.0626 36 H8 -3.2728 5.7371 1.3010 H 1 noname 0.0626 37 H9 1.3991 2.0022 -2.1260 H 1 noname 0.0650 38 H10 -5.8595 7.6436 5.0793 H 1 noname 0.0622 39 H11 -5.2964 7.0999 0.8557 H 1 noname 0.0622 40 H12 3.9433 3.4106 0.7679 H 1 noname 0.0956 41 H13 -6.5897 8.0532 2.7449 H 1 noname 0.0622 42 H14 4.3380 4.6281 -1.2640 H 1 noname 0.0682 43 H15 7.2288 1.6092 -0.5015 H 1 noname 0.0657 44 H16 2.0849 3.7748 -1.0175 H 1 noname 0.2108 45 H17 4.3595 1.8799 -2.6543 H 1 noname 0.0658 46 H18 6.7236 1.9086 -2.6858 H 1 noname 0.0657 47 H19 8.1192 3.9439 -0.4901 H 1 noname 0.0591 48 H20 6.4084 4.4887 0.0935 H 1 noname 0.0591 49 H21 4.5988 2.9307 -4.4301 H 1 noname 0.2106 50 H22 7.2838 4.3901 -1.7518 H 1 noname 0.2106 51 H23 7.5928 2.5015 1.5060 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 1 13 9 14 2 14 10 14 1 15 11 15 1 16 12 16 2 17 17 13 1 18 15 18 2 19 16 18 1 20 17 19 1 21 17 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 1 26 21 25 1 27 23 26 1 28 23 24 1 29 24 27 1 30 25 28 1 31 3 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 27 50 1 53 28 51 1 @SUBSTRUCTURE 1 noname 1