@MOLECULE 86278138 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 1.2501 3.7079 -0.1536 O.3 1 noname -0.2871 2 C1 0.9104 -1.8437 0.4054 C.3 1 noname 0.0088 3 C2 0.8321 -2.2029 1.8906 C.3 1 noname -0.0469 4 C3 0.9992 -0.3938 0.2594 C.2 1 noname -0.0731 5 C4 0.7392 -3.7224 2.0436 C.3 1 noname -0.0556 6 C5 -0.3432 -2.3525 -0.3091 C.3 1 noname -0.0584 7 C6 2.2423 0.2277 0.2366 C.2 1 noname -0.0511 8 C7 -0.1595 0.3653 0.1432 C.2 1 noname -0.0554 9 C8 0.6609 -4.0816 3.5287 C.3 1 noname -0.0653 10 C9 2.3268 1.6081 0.0976 C.2 1 noname -0.0393 11 C10 3.4593 -0.5695 0.3586 C.3 1 noname 0.0002 12 C11 -0.0751 1.7457 0.0043 C.2 1 noname -0.0427 13 C12 1.1681 2.3672 -0.0186 C.2 1 noname -0.0110 14 H1 1.7931 -2.3079 -0.0346 H 1 noname 0.0349 15 H2 -0.0505 -1.7388 2.3306 H 1 noname 0.0272 16 H3 1.7252 -1.8405 2.3996 H 1 noname 0.0272 17 H4 -0.1539 -4.0849 1.5345 H 1 noname 0.0264 18 H5 1.6218 -4.1866 1.6035 H 1 noname 0.0264 19 H6 -0.2874 -2.0966 -1.3672 H 1 noname 0.0236 20 H7 -0.4094 -3.4350 -0.2001 H 1 noname 0.0236 21 H8 -1.2258 -1.8883 0.1309 H 1 noname 0.0236 22 H9 -1.0717 -0.0908 0.1600 H 1 noname 0.0626 23 H10 0.5946 -5.1641 3.6377 H 1 noname 0.0230 24 H11 -0.2217 -3.6175 3.9688 H 1 noname 0.0230 25 H12 1.5540 -3.7192 4.0378 H 1 noname 0.0230 26 H13 3.2390 2.0642 0.0808 H 1 noname 0.0652 27 H14 4.0747 -0.4316 -0.5304 H 1 noname 0.0280 28 H15 3.1955 -1.6224 0.4580 H 1 noname 0.0280 29 H16 4.0163 -0.2498 1.2393 H 1 noname 0.0280 30 H17 -0.9253 2.3027 -0.0810 H 1 noname 0.0650 31 H18 2.1917 3.9795 -0.1504 H 1 noname 0.2181 @BOND 1 1 13 1 2 1 31 1 3 2 3 1 4 2 4 1 5 2 6 1 6 2 14 1 7 3 5 1 8 3 15 1 9 3 16 1 10 4 7 2 11 4 8 1 12 5 9 1 13 5 17 1 14 5 18 1 15 6 19 1 16 6 20 1 17 6 21 1 18 7 10 1 19 7 11 1 20 8 12 2 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 13 2 26 10 26 1 27 11 27 1 28 11 28 1 29 11 29 1 30 12 13 1 31 12 30 1 @SUBSTRUCTURE 1 noname 1