@MOLECULE 118796470 54 55 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 -0.0260 7 C3 1.7660 1.9819 -0.8830 C.2 1 noname -0.0256 8 C4 -2.1465 -0.7922 0.3976 C.3 1 noname -0.0003 9 C5 2.6529 3.1133 -1.1376 C.3 1 noname 0.0175 10 C6 0.9236 0.2865 0.6044 C.2 1 noname -0.0185 11 C7 0.9194 1.5230 -1.8854 C.2 1 noname -0.0197 12 C8 0.0750 0.4459 -1.6430 C.2 1 noname -0.0262 13 C9 1.7680 1.3637 0.3620 C.2 1 noname -0.0272 14 C10 1.9359 4.4153 -0.7746 C.3 1 noname -0.0520 15 C11 -4.3120 -1.4364 1.1696 C.3 1 noname 0.0232 16 C12 -5.1989 -2.5677 1.4242 C.2 1 noname -0.0191 17 C13 2.8654 5.6009 -1.0415 C.3 1 noname -0.0651 18 C14 -6.4780 -2.3496 1.9227 C.2 1 noname 0.0077 19 C15 -4.7643 -3.8630 1.1683 C.2 1 noname -0.0436 20 C16 -7.3225 -3.4268 2.1651 C.2 1 noname -0.0289 21 C17 1.8793 -1.3660 1.8180 C.3 1 noname 0.0423 22 C18 -5.6087 -4.9401 1.4107 C.2 1 noname -0.0706 23 C19 1.8697 1.4925 -3.9380 C.3 1 noname 0.0423 24 C20 -6.8878 -4.7220 1.9092 C.2 1 noname -0.0516 25 C21 -6.5763 -0.7392 3.5082 C.3 1 noname 0.0423 26 H1 -0.9786 -1.8494 -1.0718 H 1 noname 0.0330 27 H2 -0.3512 -1.9672 0.5898 H 1 noname 0.0330 28 H3 -2.6053 -0.1288 -0.3355 H 1 noname 0.0431 29 H4 -1.9779 -0.2466 1.3260 H 1 noname 0.0431 30 H5 2.9257 3.1308 -2.1928 H 1 noname 0.0317 31 H6 3.5531 3.0130 -0.5312 H 1 noname 0.0317 32 H7 -0.5462 0.1092 -2.3786 H 1 noname 0.0654 33 H8 2.3892 1.7004 1.0976 H 1 noname 0.0654 34 H9 1.0358 4.5156 -1.3810 H 1 noname 0.0267 35 H10 1.6631 4.3978 0.2806 H 1 noname 0.0267 36 H11 -2.6046 -2.5472 1.3401 H 1 noname 0.1225 37 H12 -4.7707 -0.7729 0.4364 H 1 noname 0.0479 38 H13 -4.1433 -0.8907 2.0980 H 1 noname 0.0479 39 H14 2.3546 6.5284 -0.7829 H 1 noname 0.0230 40 H15 3.1382 5.6184 -2.0967 H 1 noname 0.0230 41 H16 3.7656 5.5005 -0.4351 H 1 noname 0.0230 42 H17 -3.8256 -4.0230 0.8025 H 1 noname 0.0626 43 H18 -8.2611 -3.2667 2.5309 H 1 noname 0.0650 44 H19 1.8809 -1.8508 2.7942 H 1 noname 0.0535 45 H20 1.6194 -2.0952 1.0506 H 1 noname 0.0535 46 H21 2.8696 -0.9596 1.6125 H 1 noname 0.0535 47 H22 -5.2897 -5.8906 1.2229 H 1 noname 0.0622 48 H23 1.8681 1.9773 -4.9142 H 1 noname 0.0535 49 H24 1.6109 0.4401 -4.0545 H 1 noname 0.0535 50 H25 2.8611 1.5757 -3.4926 H 1 noname 0.0535 51 H26 -7.5075 -5.5124 2.0871 H 1 noname 0.0623 52 H27 -6.9172 0.2765 3.7089 H 1 noname 0.0535 53 H28 -7.0666 -1.4293 4.1948 H 1 noname 0.0535 54 H29 -5.4966 -0.7942 3.6470 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 21 1 3 2 11 1 4 2 23 1 5 3 18 1 6 3 25 1 7 4 8 1 8 4 15 1 9 4 36 1 10 5 6 1 11 5 8 1 12 5 26 1 13 5 27 1 14 6 10 2 15 6 12 1 16 7 9 1 17 7 11 1 18 7 13 2 19 8 28 1 20 8 29 1 21 9 14 1 22 9 30 1 23 9 31 1 24 10 13 1 25 11 12 2 26 12 32 1 27 13 33 1 28 14 17 1 29 14 34 1 30 14 35 1 31 15 16 1 32 15 37 1 33 15 38 1 34 16 18 1 35 16 19 2 36 17 39 1 37 17 40 1 38 17 41 1 39 18 20 2 40 19 22 1 41 19 42 1 42 20 24 1 43 20 43 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 24 2 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @SUBSTRUCTURE 1 noname 1