@MOLECULE 76958367 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1350 -0.3274 0.5484 O.2 1 noname -0.2966 2 N1 -0.2425 -0.7067 2.5341 N.3 1 noname -0.3025 3 C1 1.1944 -0.2636 2.5385 C.3 1 noname -0.0018 4 C2 -0.9570 -0.9110 3.8646 C.3 1 noname -0.0018 5 C3 -0.2860 -0.3298 5.1221 C.3 1 noname -0.0403 6 C4 2.0220 -0.6250 3.7991 C.3 1 noname -0.0403 7 C5 1.2612 -0.4906 5.1406 C.3 1 noname -0.0509 8 C6 -0.2303 -1.8842 1.6171 C.3 1 noname 0.0080 9 C7 -1.5527 -2.5666 1.3184 C.3 1 noname 0.0322 10 C8 -1.3144 -3.6946 0.3183 C.3 1 noname -0.0540 11 C9 -2.5410 -1.4738 0.8372 C.2 1 noname 0.0932 12 C10 -3.9650 -1.8156 0.7283 C.2 1 noname -0.0287 13 C11 -4.5942 -2.8202 1.5447 C.2 1 noname -0.0208 14 C12 -4.6691 -1.1166 -0.3036 C.2 1 noname -0.0208 15 C13 -5.9398 -3.1825 1.2642 C.2 1 noname -0.0538 16 C14 -6.0232 -1.4804 -0.5788 C.2 1 noname -0.0538 17 C15 -6.6314 -2.5194 0.1972 C.2 1 noname -0.0384 18 C16 -8.0025 -2.9171 -0.1086 C.3 1 noname 0.0004 19 H1 1.2436 0.8117 2.3676 H 1 noname 0.0430 20 H2 1.6992 -0.7143 1.6840 H 1 noname 0.0430 21 H3 -1.9774 -0.5349 3.7904 H 1 noname 0.0430 22 H4 -0.9920 -1.9916 4.0028 H 1 noname 0.0430 23 H5 2.4092 -1.6392 3.7011 H 1 noname 0.0279 24 H6 2.9181 -0.0054 3.8305 H 1 noname 0.0279 25 H7 -0.7107 -0.7983 6.0099 H 1 noname 0.0279 26 H8 -0.4810 0.7425 5.1037 H 1 noname 0.0279 27 H9 1.5327 -1.3175 5.7967 H 1 noname 0.0267 28 H10 1.6217 0.4153 5.6279 H 1 noname 0.0267 29 H11 0.2571 -1.6109 0.6812 H 1 noname 0.0438 30 H12 0.4171 -2.6437 2.0555 H 1 noname 0.0438 31 H13 -1.8967 -3.0131 2.2438 H 1 noname 0.0397 32 H14 -2.2597 -4.1905 0.0979 H 1 noname 0.0238 33 H15 -0.8971 -3.2831 -0.6008 H 1 noname 0.0238 34 H16 -0.6163 -4.4156 0.7434 H 1 noname 0.0238 35 H17 -4.0847 -3.2633 2.3092 H 1 noname 0.0630 36 H18 -4.2129 -0.3732 -0.8322 H 1 noname 0.0630 37 H19 -6.4067 -3.9037 1.8139 H 1 noname 0.0625 38 H20 -6.5478 -1.0083 -1.3152 H 1 noname 0.0625 39 H21 -8.6312 -2.7570 0.7674 H 1 noname 0.0279 40 H22 -8.3776 -2.3191 -0.9392 H 1 noname 0.0279 41 H23 -8.0224 -3.9720 -0.3823 H 1 noname 0.0279 @BOND 1 1 11 2 2 2 3 1 3 2 4 1 4 2 8 1 5 3 6 1 6 3 19 1 7 3 20 1 8 4 5 1 9 4 21 1 10 4 22 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 7 1 15 6 23 1 16 6 24 1 17 7 27 1 18 7 28 1 19 8 9 1 20 8 29 1 21 8 30 1 22 9 10 1 23 9 11 1 24 9 31 1 25 10 32 1 26 10 33 1 27 10 34 1 28 11 12 1 29 12 13 2 30 12 14 1 31 13 15 1 32 13 35 1 33 14 16 2 34 14 36 1 35 15 17 2 36 15 37 1 37 16 17 1 38 16 38 1 39 17 18 1 40 18 39 1 41 18 40 1 42 18 41 1 @SUBSTRUCTURE 1 noname 1