@MOLECULE DB06700 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0867 5.5327 0.6271 O.3 1 noname -0.2865 2 C1 -1.8199 5.0746 0.5381 C.2 1 noname -0.0043 3 C2 -0.9609 5.1924 1.6791 C.2 1 noname -0.0318 4 C3 -1.3826 4.4883 -0.6934 C.2 1 noname -0.0318 5 C4 0.3749 4.7080 1.5817 C.2 1 noname -0.0482 6 C5 -0.0425 4.0288 -0.7847 C.2 1 noname -0.0482 7 C6 0.8543 4.1330 0.3460 C.2 1 noname -0.0647 8 C7 2.3017 3.7364 0.2698 C.3 1 noname 0.0355 9 C8 3.2587 4.8770 -0.2873 C.3 1 noname 0.0729 10 C9 2.5010 2.2992 -0.3512 C.3 1 noname 0.0072 11 O2 2.9818 4.9391 -1.6786 O.3 1 noname -0.3891 12 C10 3.0161 6.3395 0.2891 C.3 1 noname -0.0235 13 C11 4.7697 4.4514 -0.2369 C.3 1 noname -0.0235 14 N1 1.8058 1.3116 0.4727 N.3 1 noname -0.3086 15 C12 4.2509 7.2187 0.6892 C.3 1 noname -0.0505 16 C13 5.5292 4.9047 1.0379 C.3 1 noname -0.0505 17 C14 1.9903 -0.0197 -0.1025 C.3 1 noname -0.0136 18 C15 2.3521 1.3367 1.8285 C.3 1 noname -0.0136 19 C16 5.4754 6.4460 1.2882 C.3 1 noname -0.0531 20 H1 -3.3309 5.6209 1.5514 H 1 noname 0.2181 21 H2 -1.3175 5.6429 2.6053 H 1 noname 0.0650 22 H3 -2.0567 4.3937 -1.5447 H 1 noname 0.0650 23 H4 1.0289 4.7771 2.4510 H 1 noname 0.0626 24 H5 0.2985 3.5952 -1.7248 H 1 noname 0.0626 25 H6 2.5791 3.6413 1.3196 H 1 noname 0.0395 26 H7 1.9984 2.2759 -1.3181 H 1 noname 0.0437 27 H8 3.5582 2.0437 -0.2802 H 1 noname 0.0437 28 H9 2.9116 4.0489 -2.0310 H 1 noname 0.2108 29 H10 2.5464 6.8892 -0.5266 H 1 noname 0.0296 30 H11 2.4783 6.1877 1.2249 H 1 noname 0.0296 31 H12 4.7717 3.3619 -0.2032 H 1 noname 0.0296 32 H13 5.2540 4.9720 -1.0631 H 1 noname 0.0296 33 H14 4.6113 7.6532 -0.2432 H 1 noname 0.0267 34 H15 3.8973 7.8664 1.4915 H 1 noname 0.0267 35 H16 5.0019 4.4462 1.8745 H 1 noname 0.0267 36 H17 6.5774 4.6662 0.8577 H 1 noname 0.0267 37 H18 2.0917 -0.7511 0.6993 H 1 noname 0.0394 38 H19 1.1269 -0.2725 -0.7179 H 1 noname 0.0394 39 H20 2.8900 -0.0281 -0.7179 H 1 noname 0.0394 40 H21 2.4945 0.3154 2.1818 H 1 noname 0.0394 41 H22 3.3101 1.8567 1.8247 H 1 noname 0.0394 42 H23 1.6591 1.8567 2.4900 H 1 noname 0.0394 43 H24 6.3477 6.8481 0.7729 H 1 noname 0.0266 44 H25 5.3823 6.5553 2.3687 H 1 noname 0.0266 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 9 13 1 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 1 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 8 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 @SUBSTRUCTURE 1 noname 1