@MOLECULE DB01555 57 58 1 SMALL USER_CHARGES @ATOM 1 O1 2.2135 -0.7774 2.3220 O.2 1 noname -0.2550 2 C1 1.4423 -1.5659 1.7338 C.2 1 noname 0.1396 3 O2 0.5247 -1.0905 0.8653 O.3 1 noname -0.2047 4 C2 1.5340 -3.0010 1.9860 C.3 1 noname 0.0220 5 C3 -0.3514 -1.9862 0.1970 C.3 1 noname 0.0808 6 C4 -1.6776 -1.2808 -0.0936 C.3 1 noname 0.0485 7 C5 0.2859 -2.4363 -1.1191 C.3 1 noname -0.0277 8 C6 -1.4342 -0.1162 -0.9397 C.2 1 noname -0.0492 9 C7 -2.5784 -2.2018 -0.7806 C.2 1 noname -0.0492 10 C8 -2.3150 -0.8308 1.2226 C.3 1 noname -0.0214 11 C9 1.6121 -3.1417 -0.8285 C.3 1 noname -0.0628 12 C10 -2.2644 0.9950 -0.8484 C.2 1 noname -0.0535 13 C11 -0.3723 -0.1184 -1.8366 C.2 1 noname -0.0535 14 C12 -2.9575 -3.3902 -0.1674 C.2 1 noname -0.0535 15 C13 -3.0569 -1.8901 -2.0479 C.2 1 noname -0.0535 16 C14 -1.3710 0.1344 1.9425 C.3 1 noname 0.0074 17 C15 -2.0327 2.1038 -1.6539 C.2 1 noname -0.0596 18 C16 -0.1405 0.9904 -2.6421 C.2 1 noname -0.0596 19 C17 -3.8151 -4.2670 -0.8215 C.2 1 noname -0.0596 20 C18 -3.9145 -2.7669 -2.7020 C.2 1 noname -0.0596 21 N1 -1.9801 0.5644 3.2002 N.3 1 noname -0.3066 22 C19 -1.1160 1.3548 1.0559 C.3 1 noname -0.0495 23 C20 -0.9707 2.1015 -2.5508 C.2 1 noname -0.0614 24 C21 -4.2936 -3.9554 -2.0888 C.2 1 noname -0.0614 25 C22 -2.2238 -0.6019 4.0474 C.3 1 noname -0.0133 26 C23 -1.0781 1.4866 3.8882 C.3 1 noname -0.0133 27 H1 1.5455 -3.1810 3.0610 H 1 noname 0.0336 28 H2 0.6743 -3.5035 1.5427 H 1 noname 0.0336 29 H3 2.4507 -3.3900 1.5427 H 1 noname 0.0336 30 H4 -0.4878 -2.8244 0.8804 H 1 noname 0.0622 31 H5 -0.3796 -3.1832 -1.5517 H 1 noname 0.0291 32 H6 0.5264 -1.5317 -1.6777 H 1 noname 0.0291 33 H7 -3.2075 -0.2620 0.9616 H 1 noname 0.0296 34 H8 -2.3981 -1.7173 1.8512 H 1 noname 0.0296 35 H9 1.7548 -3.2175 0.2495 H 1 noname 0.0231 36 H10 1.5953 -4.1408 -1.2640 H 1 noname 0.0231 37 H11 2.4312 -2.5693 -1.2640 H 1 noname 0.0231 38 H12 -3.0971 0.9968 -0.1451 H 1 noname 0.0625 39 H13 0.2787 -0.9897 -1.9082 H 1 noname 0.0625 40 H14 -2.5823 -3.6346 0.8263 H 1 noname 0.0625 41 H15 -2.7596 -0.9582 -2.5287 H 1 noname 0.0625 42 H16 -0.4333 -0.3608 2.1947 H 1 noname 0.0464 43 H17 -2.6837 2.9751 -1.5823 H 1 noname 0.0622 44 H18 0.6922 0.9886 -3.3454 H 1 noname 0.0622 45 H19 -4.1123 -5.1990 -0.3407 H 1 noname 0.0622 46 H20 -4.2897 -2.5226 -3.6958 H 1 noname 0.0622 47 H21 -0.9335 2.2277 1.6828 H 1 noname 0.0246 48 H22 -0.2451 1.1711 0.4265 H 1 noname 0.0246 49 H23 -1.9875 1.5353 0.4265 H 1 noname 0.0246 50 H24 -0.7890 2.9710 -3.1825 H 1 noname 0.0622 51 H25 -4.9661 -4.6430 -2.6018 H 1 noname 0.0622 52 H26 -2.1626 -0.3087 5.0955 H 1 noname 0.0394 53 H27 -3.2165 -1.0011 3.8393 H 1 noname 0.0394 54 H28 -1.4742 -1.3653 3.8393 H 1 noname 0.0394 55 H29 -1.1921 1.3701 4.9659 H 1 noname 0.0394 56 H30 -0.0486 1.2664 3.6058 H 1 noname 0.0394 57 H31 -1.3211 2.5110 3.6058 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 16 1 16 12 17 1 17 13 18 2 18 14 19 1 19 15 20 2 20 16 21 1 21 16 22 1 22 17 23 2 23 18 23 1 24 19 24 2 25 20 24 1 26 21 25 1 27 21 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 7 31 1 33 7 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 11 37 1 39 12 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 19 45 1 47 20 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @SUBSTRUCTURE 1 noname 1