@MOLECULE 71749264 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3478 -2.1382 2.5228 O.2 1 noname -0.2933 2 O2 3.5062 3.7017 3.5120 O.3 1 noname -0.2846 3 N1 3.1239 0.0819 0.2834 N.3 1 noname -0.0337 4 N2 -2.2920 -3.1774 -1.0993 N.3 1 noname -0.0492 5 N3 -3.9193 -3.8927 -2.3542 N.2 1 noname -0.2525 6 C1 -0.2838 -2.0823 0.0080 C.3 1 noname 0.0389 7 C2 0.8472 -2.6666 -0.8889 C.3 1 noname -0.0363 8 C3 2.2177 -1.9603 -0.8241 C.3 1 noname -0.0130 9 C4 2.2420 -0.9298 0.2414 C.2 1 noname -0.0542 10 C5 1.3115 -0.8287 1.2903 C.2 1 noname 0.0026 11 C6 0.1596 -1.7362 1.4535 C.2 1 noname 0.1077 12 C7 -1.3627 -3.1787 -0.0049 C.3 1 noname 0.0274 13 C8 1.6659 0.2888 2.0238 C.2 1 noname -0.0224 14 C9 2.8008 0.8281 1.3548 C.2 1 noname -0.0666 15 C10 4.1817 0.3162 -0.6191 C.3 1 noname -0.0620 16 C11 1.1111 0.8761 3.1953 C.2 1 noname -0.0245 17 C12 3.4566 1.9916 1.8294 C.2 1 noname -0.0110 18 C13 -3.2095 -4.1364 -1.2440 C.2 1 noname -0.0477 19 C14 -2.4515 -2.2977 -2.1164 C.2 1 noname -0.0860 20 C15 1.7740 2.0475 3.6832 C.2 1 noname -0.0213 21 C16 2.9194 2.5929 3.0134 C.2 1 noname 0.0097 22 C17 -3.4844 -2.7637 -2.9195 C.2 1 noname 0.0027 23 C18 -3.4073 -5.2660 -0.3403 C.3 1 noname 0.0416 24 H1 -0.6736 -1.1300 -0.3951 H 1 noname 0.0403 25 H2 0.5069 -2.7052 -1.9238 H 1 noname 0.0278 26 H3 1.0254 -3.6712 -0.5052 H 1 noname 0.0278 27 H4 2.4320 -1.4939 -1.7856 H 1 noname 0.0329 28 H5 3.0405 -2.6644 -0.6997 H 1 noname 0.0329 29 H6 -1.9107 -3.1603 0.9372 H 1 noname 0.0480 30 H7 -0.8926 -4.1608 0.0477 H 1 noname 0.0480 31 H8 4.0466 1.2886 -1.0927 H 1 noname 0.0436 32 H9 4.1872 -0.4620 -1.3823 H 1 noname 0.0436 33 H10 5.1289 0.3031 -0.0800 H 1 noname 0.0436 34 H11 0.2907 0.4860 3.6593 H 1 noname 0.0630 35 H12 4.2696 2.3810 1.3521 H 1 noname 0.0670 36 H13 -1.9104 -1.4460 -2.2658 H 1 noname 0.0808 37 H14 1.4243 2.5042 4.5255 H 1 noname 0.0650 38 H15 -3.8400 -2.3299 -3.7714 H 1 noname 0.0853 39 H16 -4.4191 -5.2350 0.0639 H 1 noname 0.0309 40 H17 -3.2627 -6.1980 -0.8867 H 1 noname 0.0309 41 H18 -2.6878 -5.2082 0.4764 H 1 noname 0.0309 42 H19 4.2689 3.9491 2.9485 H 1 noname 0.2181 @BOND 1 1 11 2 2 2 21 1 3 2 42 1 4 3 9 1 5 3 14 1 6 3 15 1 7 4 12 1 8 4 18 1 9 4 19 1 10 5 18 2 11 5 22 1 12 6 7 1 13 6 11 1 14 6 12 1 15 6 24 1 16 7 8 1 17 7 25 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 10 2 23 10 11 1 24 10 13 1 25 12 29 1 26 12 30 1 27 13 14 2 28 13 16 1 29 14 17 1 30 15 31 1 31 15 32 1 32 15 33 1 33 16 20 2 34 16 34 1 35 17 21 2 36 17 35 1 37 18 23 1 38 19 22 2 39 19 36 1 40 20 21 1 41 20 37 1 42 22 38 1 43 23 39 1 44 23 40 1 45 23 41 1 @SUBSTRUCTURE 1 noname 1