@MOLECULE 118796522 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 0.9256 -0.3139 1.8135 O.3 1 noname -0.2793 2 O2 0.9174 2.1235 -3.0945 O.3 1 noname -0.2795 3 O3 -6.9002 -1.0917 2.1713 O.3 1 noname -0.2753 4 N1 -3.0347 -1.9251 0.6526 N.3 1 noname -0.3122 5 C1 -0.8099 -1.3037 -0.1434 C.3 1 noname 0.0250 6 C2 0.0771 -0.1723 -0.3980 C.2 1 noname -0.0262 7 C3 -2.1465 -0.7922 0.3976 C.3 1 noname -0.0003 8 C4 1.7660 1.9819 -0.8830 C.2 1 noname -0.0258 9 C5 0.9236 0.2865 0.6044 C.2 1 noname -0.0186 10 C6 0.0750 0.4459 -1.6430 C.2 1 noname -0.0263 11 C7 0.9194 1.5230 -1.8854 C.2 1 noname -0.0200 12 C8 1.7680 1.3637 0.3620 C.2 1 noname -0.0276 13 C9 -4.3120 -1.4364 1.1696 C.3 1 noname 0.0232 14 C10 2.6529 3.1133 -1.1376 C.3 1 noname 0.0159 15 C11 -5.1989 -2.5677 1.4242 C.2 1 noname -0.0191 16 C12 1.9359 4.4153 -0.7746 C.3 1 noname -0.0612 17 C13 -6.4780 -2.3496 1.9227 C.2 1 noname 0.0077 18 C14 -4.7643 -3.8630 1.1683 C.2 1 noname -0.0436 19 C15 -7.3225 -3.4268 2.1651 C.2 1 noname -0.0289 20 C16 -5.6087 -4.9401 1.4107 C.2 1 noname -0.0706 21 C17 -6.8878 -4.7220 1.9092 C.2 1 noname -0.0516 22 C18 1.8793 -1.3660 1.8180 C.3 1 noname 0.0423 23 C19 1.8697 1.4925 -3.9380 C.3 1 noname 0.0423 24 C20 -6.5763 -0.7392 3.5082 C.3 1 noname 0.0423 25 H1 -0.9786 -1.8494 -1.0718 H 1 noname 0.0330 26 H2 -0.3512 -1.9672 0.5898 H 1 noname 0.0330 27 H3 -2.6053 -0.1288 -0.3355 H 1 noname 0.0431 28 H4 -1.9779 -0.2466 1.3260 H 1 noname 0.0431 29 H5 -0.5462 0.1092 -2.3786 H 1 noname 0.0654 30 H6 -2.6046 -2.5472 1.3401 H 1 noname 0.1225 31 H7 2.3892 1.7004 1.0976 H 1 noname 0.0654 32 H8 -4.7707 -0.7729 0.4364 H 1 noname 0.0479 33 H9 -4.1433 -0.8907 2.0980 H 1 noname 0.0479 34 H10 2.9257 3.1308 -2.1928 H 1 noname 0.0314 35 H11 3.5531 3.0130 -0.5312 H 1 noname 0.0314 36 H12 2.5981 5.2599 -0.9647 H 1 noname 0.0234 37 H13 1.0358 4.5156 -1.3810 H 1 noname 0.0234 38 H14 1.6631 4.3978 0.2806 H 1 noname 0.0234 39 H15 -3.8256 -4.0230 0.8025 H 1 noname 0.0626 40 H16 -8.2611 -3.2667 2.5309 H 1 noname 0.0650 41 H17 -5.2897 -5.8906 1.2229 H 1 noname 0.0622 42 H18 -7.5075 -5.5124 2.0871 H 1 noname 0.0623 43 H19 1.8809 -1.8508 2.7942 H 1 noname 0.0535 44 H20 1.6194 -2.0952 1.0506 H 1 noname 0.0535 45 H21 2.8696 -0.9596 1.6125 H 1 noname 0.0535 46 H22 1.8681 1.9773 -4.9142 H 1 noname 0.0535 47 H23 1.6109 0.4401 -4.0545 H 1 noname 0.0535 48 H24 2.8611 1.5757 -3.4926 H 1 noname 0.0535 49 H25 -6.9172 0.2765 3.7089 H 1 noname 0.0535 50 H26 -7.0666 -1.4293 4.1948 H 1 noname 0.0535 51 H27 -5.4966 -0.7942 3.6470 H 1 noname 0.0535 @BOND 1 1 9 1 2 1 22 1 3 2 11 1 4 2 23 1 5 3 17 1 6 3 24 1 7 4 7 1 8 4 13 1 9 4 30 1 10 5 6 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 9 2 15 6 10 1 16 7 27 1 17 7 28 1 18 8 11 1 19 8 12 2 20 8 14 1 21 9 12 1 22 10 11 2 23 10 29 1 24 12 31 1 25 13 15 1 26 13 32 1 27 13 33 1 28 14 16 1 29 14 34 1 30 14 35 1 31 15 17 1 32 15 18 2 33 16 36 1 34 16 37 1 35 16 38 1 36 17 19 2 37 18 20 1 38 18 39 1 39 19 21 1 40 19 40 1 41 20 21 2 42 20 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 @SUBSTRUCTURE 1 noname 1