@MOLECULE 127488 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9544 2.2829 3.0950 O.2 1 noname -0.2510 2 C1 -1.4785 2.2377 4.2500 C.2 1 noname 0.1310 3 N1 -0.3552 1.6029 4.6160 N.3 1 noname -0.0976 4 N2 -2.0003 2.8147 5.3403 N.3 1 noname -0.1029 5 C2 -0.0986 1.8137 5.9213 C.2 1 noname 0.0660 6 C3 0.3352 0.8618 3.6498 C.3 1 noname 0.0251 7 C4 -1.1886 2.5504 6.3720 C.2 1 noname 0.0536 8 C5 -3.1921 3.5665 5.3924 C.3 1 noname 0.0008 9 C6 0.9826 1.5127 6.7756 C.2 1 noname 0.0541 10 C7 0.0104 -0.6491 3.7101 C.3 1 noname 0.0121 11 C8 -1.3125 2.9193 7.7277 C.2 1 noname 0.0380 12 N3 2.1885 1.0795 6.3346 N.2 1 noname -0.2168 13 C9 0.8301 1.8580 8.1568 C.2 1 noname 0.0277 14 N4 0.9753 -1.4435 2.9642 N.3 1 noname -0.2994 15 N5 -0.2992 2.5285 8.5608 N.2 1 noname -0.2298 16 C10 3.2966 0.9925 7.1408 C.2 1 noname 0.0260 17 C11 1.8819 1.5794 9.0614 C.2 1 noname 0.0049 18 C12 0.3876 -2.7844 2.6718 C.3 1 noname 0.0109 19 C13 2.3543 -1.3184 3.5569 C.3 1 noname 0.0109 20 C14 4.5821 0.9370 6.4954 C.2 1 noname -0.0106 21 C15 3.1316 1.1498 8.5541 C.2 1 noname -0.0018 22 C16 1.4454 -3.9320 2.6982 C.3 1 noname 0.0081 23 C17 2.7484 -2.5279 4.4317 C.3 1 noname 0.0081 24 C18 4.7219 1.4982 5.1808 C.2 1 noname 0.0294 25 C19 5.7841 0.4518 7.1239 C.2 1 noname -0.0064 26 N6 2.4984 -3.8353 3.7681 N.3 1 noname -0.3141 27 N7 5.9651 1.5624 4.6010 N.2 1 noname -0.2195 28 C20 7.0696 0.5214 6.5160 C.2 1 noname 0.0114 29 C21 7.1082 1.1061 5.2221 C.2 1 noname 0.0652 30 O2 8.2932 1.2177 4.5851 O.3 1 noname -0.2437 31 C22 8.8910 2.4634 4.9123 C.3 1 noname 0.0440 32 H1 -0.0380 1.2468 2.7008 H 1 noname 0.0453 33 H2 1.3847 0.9895 3.9148 H 1 noname 0.0453 34 H3 -3.4670 3.7400 6.4328 H 1 noname 0.0404 35 H4 -3.0404 4.5231 4.8924 H 1 noname 0.0404 36 H5 -3.9901 3.0177 4.8924 H 1 noname 0.0404 37 H6 0.1237 -0.9645 4.7473 H 1 noname 0.0444 38 H7 -0.9389 -0.7981 3.1957 H 1 noname 0.0444 39 H8 -2.1591 3.4848 8.1169 H 1 noname 0.0857 40 H9 1.7315 1.6942 10.1349 H 1 noname 0.0646 41 H10 -0.3071 -2.9760 3.4895 H 1 noname 0.0443 42 H11 0.0193 -2.7175 1.6480 H 1 noname 0.0443 43 H12 3.0378 -1.3154 2.7079 H 1 noname 0.0443 44 H13 2.3088 -0.4569 4.2231 H 1 noname 0.0443 45 H14 3.9531 0.9437 9.2402 H 1 noname 0.0646 46 H15 0.8965 -4.8435 2.9344 H 1 noname 0.0441 47 H16 1.9976 -3.8555 1.7615 H 1 noname 0.0441 48 H17 3.8286 -2.4767 4.5681 H 1 noname 0.0441 49 H18 2.0884 -2.5150 5.2991 H 1 noname 0.0441 50 H19 3.8723 1.8809 4.6152 H 1 noname 0.0847 51 H20 5.7171 0.0065 8.1165 H 1 noname 0.0631 52 H21 3.0359 -4.6460 4.0402 H 1 noname 0.1223 53 H22 7.9676 0.1505 7.0100 H 1 noname 0.0667 54 H23 8.9415 2.5686 5.9961 H 1 noname 0.0535 55 H24 9.8976 2.5039 4.4961 H 1 noname 0.0535 56 H25 8.2929 3.2740 4.4961 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 7 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 11 15 2 16 12 16 1 17 13 17 2 18 13 15 1 19 14 18 1 20 14 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 22 26 1 29 23 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 1 36 6 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 17 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 26 52 1 57 28 53 1 58 31 54 1 59 31 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1