@MOLECULE 71587142 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1957 -2.5371 0.7746 O.2 1 noname -0.2955 2 C1 -0.2481 0.8287 -0.4863 C.3 1 noname -0.0190 3 C2 0.6948 -0.3311 0.0659 C.3 1 noname 0.0440 4 C3 -0.8911 1.5923 0.7215 C.3 1 noname -0.0461 5 C4 0.6229 1.8561 -1.2486 C.3 1 noname -0.0465 6 C5 -0.5760 -0.5395 2.2273 C.3 1 noname 0.0206 7 C6 -1.4914 0.6606 1.8278 C.3 1 noname -0.0427 8 C7 -0.0452 -1.3145 0.9872 C.2 1 noname 0.1405 9 C8 1.5144 -1.0378 -1.0422 C.2 1 noname -0.0777 10 C9 1.6683 1.2766 -2.2378 C.3 1 noname -0.0490 11 C10 -1.3809 0.4591 -1.4894 C.3 1 noname -0.0586 12 C11 2.4105 -0.0045 -1.7862 C.3 1 noname -0.0315 13 C12 -1.3265 -1.5452 3.1086 C.3 1 noname -0.0373 14 C13 -1.8007 -0.8495 4.3861 C.3 1 noname -0.0621 15 C14 -0.3919 -2.7002 3.4737 C.3 1 noname -0.0621 16 C15 1.4606 -2.3378 -1.3179 C.2 1 noname -0.0877 17 H1 1.4631 0.0919 0.7293 H 1 noname 0.0435 18 H2 -1.6652 2.2663 0.3547 H 1 noname 0.0273 19 H3 -0.0790 2.1418 1.1978 H 1 noname 0.0273 20 H4 -0.0222 2.5609 -1.7733 H 1 noname 0.0272 21 H5 1.2055 2.3646 -0.4804 H 1 noname 0.0272 22 H6 0.2753 -0.1716 2.8168 H 1 noname 0.0385 23 H7 -2.4606 0.2849 1.4997 H 1 noname 0.0274 24 H8 -1.7230 1.2515 2.7140 H 1 noname 0.0274 25 H9 1.1958 1.1011 -3.2042 H 1 noname 0.0270 26 H10 2.4065 2.0483 -2.4560 H 1 noname 0.0270 27 H11 -1.9288 1.3597 -1.7665 H 1 noname 0.0236 28 H12 -2.0625 -0.2515 -1.0219 H 1 noname 0.0236 29 H13 -0.9441 0.0106 -2.3816 H 1 noname 0.0236 30 H14 2.8728 -0.4805 -2.6509 H 1 noname 0.0312 31 H15 3.1370 0.3480 -1.0540 H 1 noname 0.0312 32 H16 -2.1879 -1.9329 2.5648 H 1 noname 0.0304 33 H17 -2.3341 -1.5644 5.0126 H 1 noname 0.0233 34 H18 -2.4665 -0.0266 4.1260 H 1 noname 0.0233 35 H19 -0.9392 -0.4618 4.9299 H 1 noname 0.0233 36 H20 -0.9253 -3.4151 4.1002 H 1 noname 0.0233 37 H21 -0.0541 -3.1959 2.5636 H 1 noname 0.0233 38 H22 0.4696 -2.3125 4.0175 H 1 noname 0.0233 39 H23 2.0184 -2.7131 -2.0447 H 1 noname 0.0537 40 H24 0.8628 -2.9301 -0.7965 H 1 noname 0.0537 @BOND 1 1 8 2 2 2 3 1 3 2 4 1 4 2 5 1 5 2 11 1 6 3 8 1 7 3 9 1 8 3 17 1 9 4 7 1 10 4 18 1 11 4 19 1 12 5 10 1 13 5 20 1 14 5 21 1 15 6 7 1 16 6 8 1 17 6 13 1 18 6 22 1 19 7 23 1 20 7 24 1 21 9 12 1 22 9 16 2 23 10 12 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 14 1 32 13 15 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 @SUBSTRUCTURE 1 noname 1