@MOLECULE 71586985 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 1.7697 3.6786 -0.2339 O.3 1 noname -0.2875 2 C1 -0.6184 -1.3383 0.3796 C.3 1 noname 0.0090 3 C2 -0.8572 -1.9612 -0.9973 C.3 1 noname -0.0469 4 C3 0.0053 -0.0280 0.2194 C.2 1 noname -0.0700 5 C4 -1.7791 -1.0541 -1.8146 C.3 1 noname -0.0556 6 C5 0.3035 -2.2454 1.1969 C.3 1 noname -0.0584 7 C6 1.3905 0.0830 0.1864 C.2 1 noname -0.0601 8 C7 -0.7860 1.1085 0.0998 C.2 1 noname -0.0635 9 C8 1.9843 1.3305 0.0338 C.2 1 noname -0.0321 10 C9 -2.0178 -1.6771 -3.1915 C.3 1 noname -0.0653 11 C10 -0.1922 2.3560 -0.0528 C.2 1 noname -0.0362 12 C11 1.1930 2.4670 -0.0857 C.2 1 noname -0.0172 13 C12 3.4392 1.4471 -0.0008 C.3 1 noname 0.0088 14 H1 -1.5708 -1.2264 0.8978 H 1 noname 0.0349 15 H2 -1.3228 -2.9395 -0.8777 H 1 noname 0.0272 16 H3 0.0952 -2.0731 -1.5156 H 1 noname 0.0272 17 H4 -2.7314 -0.9422 -1.2964 H 1 noname 0.0264 18 H5 -1.3134 -0.0758 -1.9343 H 1 noname 0.0264 19 H6 0.4736 -1.8016 2.1778 H 1 noname 0.0236 20 H7 -0.1622 -3.2237 1.3165 H 1 noname 0.0236 21 H8 1.2559 -2.3573 0.6787 H 1 noname 0.0236 22 H9 1.9712 -0.7509 0.2741 H 1 noname 0.0629 23 H10 -1.8025 1.0271 0.1240 H 1 noname 0.0626 24 H11 -2.6746 -1.0308 -3.7738 H 1 noname 0.0230 25 H12 -2.4835 -2.6553 -3.0719 H 1 noname 0.0230 26 H13 -1.0654 -1.7889 -3.7098 H 1 noname 0.0230 27 H14 -0.7729 3.1900 -0.1405 H 1 noname 0.0650 28 H15 3.8306 0.8654 -0.8353 H 1 noname 0.0280 29 H16 3.7170 2.4937 -0.1255 H 1 noname 0.0280 30 H17 3.8563 1.0693 0.9327 H 1 noname 0.0280 31 H18 1.0740 4.3653 -0.3030 H 1 noname 0.2182 @BOND 1 1 12 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 10 1 13 5 17 1 14 5 18 1 15 6 19 1 16 6 20 1 17 6 21 1 18 7 9 1 19 7 22 1 20 8 11 2 21 8 23 1 22 9 12 2 23 9 13 1 24 10 24 1 25 10 25 1 26 10 26 1 27 11 12 1 28 11 27 1 29 13 28 1 30 13 29 1 31 13 30 1 @SUBSTRUCTURE 1 noname 1