@MOLECULE DB07145 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.8260 -4.1483 -2.6938 O.2 1 noname -0.2910 2 C1 7.2043 -5.0608 -1.9279 C.2 1 noname 0.0505 3 N1 7.6034 -6.4166 -2.3407 N.3 1 noname -0.0585 4 C2 7.3295 -4.9528 -0.4015 C.3 1 noname 0.0675 5 C3 8.3653 -6.8064 -3.4613 C.3 1 noname 0.0899 6 C4 7.0135 -7.2593 -1.2999 C.3 1 noname 0.0079 7 C5 6.4170 -3.8074 0.0412 C.2 1 noname -0.0592 8 C6 7.0111 -6.4126 -0.0066 C.3 1 noname -0.0220 9 C7 8.8408 -4.8056 -0.0789 C.3 1 noname -0.0471 10 C8 9.7807 -6.8284 -3.1037 C.2 1 noname 0.0915 11 C9 8.1426 -5.8102 -4.6010 C.3 1 noname -0.0405 12 C10 5.0002 -3.9959 0.2468 C.2 1 noname -0.0432 13 C11 6.9281 -2.4522 0.0524 C.2 1 noname -0.0432 14 O2 10.4320 -7.8913 -3.1953 O.2 1 noname -0.2763 15 N2 10.3814 -5.7091 -2.6773 N.3 1 noname 0.0167 16 C12 4.1100 -2.8812 0.3158 C.2 1 noname -0.0277 17 C13 6.0634 -1.3288 0.1044 C.2 1 noname -0.0277 18 O3 11.6417 -5.7286 -2.3589 O.3 1 noname -0.3185 19 C14 4.6569 -1.5544 0.1676 C.2 1 noname 0.0005 20 O4 3.8638 -0.4221 0.2269 O.3 1 noname -0.2718 21 C15 2.9368 -0.1180 -0.8516 C.3 1 noname 0.0792 22 C16 2.0431 1.0454 -0.5528 C.2 1 noname -0.0195 23 C17 1.3177 1.2361 0.6722 C.2 1 noname -0.0057 24 C18 1.9245 1.9945 -1.6089 C.2 1 noname -0.0292 25 C19 0.5283 2.4482 0.8112 C.2 1 noname 0.0309 26 C20 1.3447 0.3112 1.7743 C.2 1 noname -0.0387 27 C21 1.1100 3.1355 -1.4323 C.2 1 noname -0.0032 28 N3 0.4642 3.3137 -0.2444 N.2 1 noname -0.2567 29 C22 -0.1726 2.7726 2.0064 C.2 1 noname -0.0155 30 C23 0.6359 0.6236 2.9621 C.2 1 noname -0.0586 31 C24 0.9616 4.1115 -2.5080 C.3 1 noname 0.0310 32 C25 -0.1011 1.8362 3.0767 C.2 1 noname -0.0498 33 H1 8.0459 -7.8179 -3.7123 H 1 noname 0.0566 34 H2 5.9793 -7.4384 -1.5941 H 1 noname 0.0436 35 H3 7.6931 -8.0996 -1.1581 H 1 noname 0.0436 36 H4 7.8369 -6.7662 0.6109 H 1 noname 0.0294 37 H5 5.9938 -6.4254 0.3845 H 1 noname 0.0294 38 H6 8.9820 -4.7918 1.0018 H 1 noname 0.0244 39 H7 9.3871 -5.6465 -0.5060 H 1 noname 0.0244 40 H8 9.2145 -3.8750 -0.5060 H 1 noname 0.0244 41 H9 7.9614 -6.3537 -5.5283 H 1 noname 0.0251 42 H10 7.2804 -5.1837 -4.3726 H 1 noname 0.0251 43 H11 9.0273 -5.1837 -4.7140 H 1 noname 0.0251 44 H12 4.5939 -5.0019 0.3521 H 1 noname 0.0626 45 H13 8.0025 -2.2712 0.0206 H 1 noname 0.0626 46 H14 9.8770 -4.8380 -2.5947 H 1 noname 0.1641 47 H15 3.0435 -3.0386 0.4769 H 1 noname 0.0650 48 H16 6.4697 -0.3174 0.0960 H 1 noname 0.0650 49 H17 11.7302 -5.7300 -1.4030 H 1 noname 0.2380 50 H18 3.5607 0.1791 -1.6946 H 1 noname 0.0623 51 H19 2.2907 -0.9921 -0.9332 H 1 noname 0.0623 52 H20 2.4555 1.8482 -2.5494 H 1 noname 0.0645 53 H21 1.9009 -0.6240 1.7096 H 1 noname 0.0629 54 H22 -0.7400 3.6988 2.0980 H 1 noname 0.0645 55 H23 0.6577 -0.0768 3.7971 H 1 noname 0.0622 56 H24 0.8308 3.5900 -3.4562 H 1 noname 0.0295 57 H25 0.0900 4.7365 -2.3138 H 1 noname 0.0295 58 H26 1.8533 4.7365 -2.5571 H 1 noname 0.0295 59 H27 -0.6241 2.0533 4.0081 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 8 1 12 7 12 2 13 7 13 1 14 10 14 2 15 10 15 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 22 24 2 26 23 25 1 27 23 26 2 28 24 27 1 29 25 28 1 30 25 29 2 31 26 30 1 32 27 31 1 33 27 28 2 34 29 32 1 35 30 32 2 36 5 33 1 37 6 34 1 38 6 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 9 40 1 44 11 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 13 45 1 49 15 46 1 50 16 47 1 51 17 48 1 52 18 49 1 53 21 50 1 54 21 51 1 55 24 52 1 56 26 53 1 57 29 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 62 32 59 1 @SUBSTRUCTURE 1 noname 1