@MOLECULE 72942000 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9845 -1.8592 -2.3556 O.3 1 noname -0.3946 2 N1 0.4771 -2.8599 4.1855 N.3 1 noname -0.0872 3 N2 1.6304 -7.8466 1.4719 N.3 1 noname -0.3090 4 N3 -4.5836 -2.7248 -1.6168 N.3 1 noname -0.3254 5 C1 -0.4361 -3.7915 2.3822 C.2 1 noname -0.0338 6 C2 0.8016 -4.3868 2.5684 C.2 1 noname -0.0402 7 C3 1.4140 -5.4288 1.7494 C.3 1 noname 0.0224 8 C4 -0.6205 -2.8504 3.4158 C.2 1 noname -0.0939 9 C5 -2.6637 -3.3032 1.5199 C.2 1 noname -0.0479 10 C6 -3.7196 -3.5038 0.5318 C.3 1 noname 0.0169 11 C7 -1.4404 -4.0451 1.4081 C.2 1 noname -0.0396 12 C8 -3.5262 -2.5240 -0.6273 C.3 1 noname 0.0315 13 C9 1.0172 -6.8031 2.2921 C.3 1 noname 0.0017 14 C10 1.3390 -3.7795 3.7047 C.2 1 noname -0.1266 15 C11 -1.8375 -2.1269 3.5654 C.2 1 noname -0.0442 16 C12 -2.8642 -2.3660 2.5902 C.2 1 noname -0.0506 17 C13 -2.1640 -2.7685 -1.2798 C.3 1 noname 0.0587 18 C14 1.2513 -9.1599 1.9905 C.3 1 noname -0.0136 19 C15 1.1680 -7.7158 0.0911 C.3 1 noname -0.0136 20 H1 1.0692 -5.3313 0.7199 H 1 noname 0.0329 21 H2 2.4986 -5.3250 1.7806 H 1 noname 0.0329 22 H3 -4.6900 -3.3296 0.9966 H 1 noname 0.0332 23 H4 -3.6754 -4.5256 0.1550 H 1 noname 0.0332 24 H5 -1.2974 -4.7254 0.6617 H 1 noname 0.0632 25 H6 -3.5704 -1.5022 -0.2506 H 1 noname 0.0489 26 H7 -0.0674 -6.9069 2.2608 H 1 noname 0.0433 27 H8 1.3620 -6.9006 3.3215 H 1 noname 0.0433 28 H9 2.2485 -3.9985 4.1111 H 1 noname 0.0792 29 H10 0.6270 -2.2975 4.9615 H 1 noname 0.1522 30 H11 -1.9741 -1.4677 4.3316 H 1 noname 0.0642 31 H12 -3.7489 -1.8630 2.6584 H 1 noname 0.0626 32 H13 -2.1198 -3.7903 -1.6566 H 1 noname 0.0579 33 H14 -1.3757 -2.6188 -0.5421 H 1 noname 0.0579 34 H15 -5.4934 -2.5616 -1.1809 H 1 noname 0.1187 35 H16 -4.5421 -3.6829 -1.9700 H 1 noname 0.1187 36 H17 1.7085 -9.9378 1.3790 H 1 noname 0.0394 37 H18 0.1667 -9.2636 1.9592 H 1 noname 0.0394 38 H19 1.6252 -8.4937 -0.5204 H 1 noname 0.0394 39 H20 0.0834 -7.8195 0.0599 H 1 noname 0.0394 40 H21 1.4506 -6.7367 -0.2955 H 1 noname 0.0394 41 H22 1.5961 -9.2574 3.0199 H 1 noname 0.0394 42 H23 -1.1120 -2.0157 -2.7735 H 1 noname 0.2100 @BOND 1 1 17 1 2 1 42 1 3 2 8 1 4 2 14 1 5 2 29 1 6 3 13 1 7 3 18 1 8 3 19 1 9 12 4 1 10 4 34 1 11 4 35 1 12 5 6 1 13 5 8 2 14 5 11 1 15 6 7 1 16 6 14 2 17 7 13 1 18 7 20 1 19 7 21 1 20 8 15 1 21 9 10 1 22 9 11 2 23 9 16 1 24 10 12 1 25 10 22 1 26 10 23 1 27 11 24 1 28 12 17 1 29 12 25 1 30 13 26 1 31 13 27 1 32 14 28 1 33 15 16 2 34 15 30 1 35 16 31 1 36 17 32 1 37 17 33 1 38 18 36 1 39 18 37 1 40 18 41 1 41 19 38 1 42 19 39 1 43 19 40 1 @SUBSTRUCTURE 1 noname 1