@MOLECULE 112500514 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.5140 1.3657 1.2788 O.3 1 noname -0.3927 2 O2 0.0289 3.3207 -5.2273 O.3 1 noname -0.2859 3 O3 -5.4281 -3.9405 -3.3656 O.3 1 noname -0.2859 4 C1 0.5443 0.4597 0.7737 C.3 1 noname 0.0579 5 C2 0.1190 -0.5375 1.9082 C.3 1 noname -0.0264 6 C3 -0.6270 1.2642 0.1093 C.3 1 noname -0.0048 7 C4 -1.3368 -1.1025 1.8890 C.3 1 noname -0.0470 8 C5 -2.3574 -0.2065 1.1215 C.3 1 noname -0.0309 9 C6 -1.7714 0.3792 -0.0961 C.2 1 noname -0.0438 10 C7 -2.1355 0.0737 -1.3656 C.2 1 noname -0.0399 11 C8 -2.9651 -0.9252 -1.8449 C.2 1 noname -0.0525 12 C9 -1.5993 0.8780 -2.3223 C.2 1 noname -0.0525 13 C10 -2.9322 -2.2515 -1.2699 C.2 1 noname -0.0368 14 C11 -1.3514 0.3752 -3.5942 C.2 1 noname -0.0368 15 C12 -1.2993 2.2030 -2.0281 C.2 1 noname -0.0368 16 C13 -3.7976 -0.6558 -2.9835 C.2 1 noname -0.0368 17 C14 -3.7636 -3.2824 -1.7772 C.2 1 noname -0.0279 18 C15 -0.8034 1.1973 -4.5719 C.2 1 noname -0.0279 19 C16 -0.7513 3.0251 -3.0058 C.2 1 noname -0.0279 20 C17 -4.6397 -1.6830 -3.5049 C.2 1 noname -0.0279 21 C18 -4.6155 -2.9754 -2.8852 C.2 1 noname 0.0007 22 C19 -0.5033 2.5223 -4.2777 C.2 1 noname 0.0007 23 H1 0.9629 -0.1592 -0.0199 H 1 noname 0.0603 24 H2 0.3220 -0.0892 2.8808 H 1 noname 0.0293 25 H3 0.8068 -1.3828 1.8863 H 1 noname 0.0293 26 H4 -0.9173 2.0882 0.7612 H 1 noname 0.0339 27 H5 -0.2580 1.6578 -0.8378 H 1 noname 0.0339 28 H6 -1.6820 -1.2520 2.9120 H 1 noname 0.0271 29 H7 -1.2893 -2.0444 1.3426 H 1 noname 0.0271 30 H8 -2.7053 0.5916 1.7774 H 1 noname 0.0313 31 H9 -3.2033 -0.8440 0.8640 H 1 noname 0.0313 32 H10 2.2992 0.8661 1.5857 H 1 noname 0.2104 33 H11 -2.3040 -2.4479 -0.4906 H 1 noname 0.0630 34 H12 -1.5715 -0.5971 -3.8101 H 1 noname 0.0630 35 H13 -3.7869 0.2669 -3.4181 H 1 noname 0.0630 36 H14 -1.4812 2.5720 -1.0947 H 1 noname 0.0630 37 H15 -0.6214 0.8283 -5.5053 H 1 noname 0.0650 38 H16 -3.7546 -4.2151 -1.3644 H 1 noname 0.0650 39 H17 -0.5311 3.9974 -2.7899 H 1 noname 0.0650 40 H18 -5.2475 -1.5010 -4.3036 H 1 noname 0.0650 41 H19 -5.9472 -3.5861 -4.1175 H 1 noname 0.2181 42 H20 0.1776 4.2154 -4.8561 H 1 noname 0.2181 @BOND 1 1 4 1 2 1 32 1 3 2 22 1 4 2 42 1 5 3 21 1 6 3 41 1 7 4 5 1 8 4 6 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 9 1 14 6 26 1 15 6 27 1 16 7 8 1 17 7 28 1 18 7 29 1 19 8 9 1 20 8 30 1 21 8 31 1 22 9 10 2 23 10 11 1 24 10 12 1 25 11 13 2 26 11 16 1 27 12 14 2 28 12 15 1 29 13 17 1 30 13 33 1 31 14 18 1 32 14 34 1 33 15 19 2 34 15 36 1 35 16 20 2 36 16 35 1 37 17 21 2 38 17 38 1 39 18 22 2 40 18 37 1 41 19 22 1 42 19 39 1 43 20 21 1 44 20 40 1 @SUBSTRUCTURE 1 noname 1