@MOLECULE 71587902 56 56 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2211 0.0360 -0.7748 O.3 1 noname -0.3754 2 O2 1.8673 -0.6731 -0.6955 O.3 1 noname -0.3754 3 C1 -0.2210 0.1611 0.2312 C.3 1 noname 0.0837 4 C2 1.1477 0.5195 -0.4196 C.3 1 noname 0.0837 5 C3 -0.8185 1.1613 1.2713 C.3 1 noname -0.0242 6 C4 2.0407 1.4827 0.4223 C.3 1 noname -0.0242 7 C5 -0.2895 2.6187 1.1611 C.3 1 noname -0.0506 8 C6 1.2595 2.7074 0.9993 C.3 1 noname -0.0506 9 C7 -0.8527 -0.9913 -1.6832 C.3 1 noname 0.0472 10 C8 3.1153 -0.3464 -1.2889 C.3 1 noname 0.0472 11 C9 -1.9271 -1.1257 -2.7641 C.3 1 noname -0.0296 12 C10 3.8907 -1.6314 -1.5863 C.3 1 noname -0.0296 13 C11 -1.5302 -2.2326 -3.7430 C.3 1 noname -0.0511 14 C12 5.2354 -1.2794 -2.2256 C.3 1 noname -0.0511 15 C13 -2.6047 -2.3670 -4.8239 C.3 1 noname -0.0535 16 C14 6.0107 -2.5644 -2.5230 C.3 1 noname -0.0535 17 C15 -2.2078 -3.4739 -5.8027 C.3 1 noname -0.0561 18 C16 7.3554 -2.2123 -3.1623 C.3 1 noname -0.0561 19 C17 -3.2822 -3.6083 -6.8836 C.3 1 noname -0.0654 20 C18 8.1308 -3.4974 -3.4596 C.3 1 noname -0.0654 21 H1 -0.1004 -0.8198 0.7082 H 1 noname 0.0630 22 H2 0.9101 1.0583 -1.3368 H 1 noname 0.0630 23 H3 -1.9056 1.1623 1.1915 H 1 noname 0.0294 24 H4 -0.4960 0.8014 2.2484 H 1 noname 0.0294 25 H5 2.5026 0.9286 1.2395 H 1 noname 0.0294 26 H6 2.8808 1.8295 -0.1793 H 1 noname 0.0294 27 H7 -0.7717 3.1176 0.3205 H 1 noname 0.0267 28 H8 -0.6034 3.1928 2.0328 H 1 noname 0.0267 29 H9 1.5148 3.6017 0.4309 H 1 noname 0.0267 30 H10 1.6800 2.8506 1.9946 H 1 noname 0.0267 31 H11 -0.7580 -1.9348 -1.1458 H 1 noname 0.0566 32 H12 0.1009 -0.7406 -2.1480 H 1 noname 0.0566 33 H13 2.9446 0.1981 -2.2176 H 1 noname 0.0566 34 H14 3.6917 0.2754 -0.6039 H 1 noname 0.0566 35 H15 -2.8807 -1.3764 -2.2994 H 1 noname 0.0290 36 H16 -2.0219 -0.1821 -3.3016 H 1 noname 0.0290 37 H17 3.3144 -2.2532 -2.2713 H 1 noname 0.0290 38 H18 4.0614 -2.1759 -0.6576 H 1 noname 0.0290 39 H19 -1.4355 -3.1761 -3.2055 H 1 noname 0.0267 40 H20 -0.5767 -1.9819 -4.2077 H 1 noname 0.0267 41 H21 5.0647 -0.7349 -3.1543 H 1 noname 0.0267 42 H22 5.8117 -0.6575 -1.5406 H 1 noname 0.0267 43 H23 -3.5582 -2.6177 -4.3591 H 1 noname 0.0266 44 H24 -2.6994 -1.4234 -5.3613 H 1 noname 0.0266 45 H25 5.4344 -3.1862 -3.2080 H 1 noname 0.0266 46 H26 6.1815 -3.1089 -1.5942 H 1 noname 0.0266 47 H27 -2.1131 -4.4174 -5.2652 H 1 noname 0.0264 48 H28 -1.2542 -3.2232 -6.2675 H 1 noname 0.0264 49 H29 7.1847 -1.6679 -4.0910 H 1 noname 0.0264 50 H30 7.9318 -1.5905 -2.4773 H 1 noname 0.0264 51 H31 -2.9995 -4.3968 -7.5809 H 1 noname 0.0230 52 H32 -4.2358 -3.8590 -6.4188 H 1 noname 0.0230 53 H33 -3.3770 -2.6647 -7.4211 H 1 noname 0.0230 54 H34 9.0888 -3.2465 -3.9151 H 1 noname 0.0230 55 H35 7.5545 -4.1192 -4.1447 H 1 noname 0.0230 56 H36 8.3015 -4.0418 -2.5309 H 1 noname 0.0230 @BOND 1 3 1 1 2 1 9 1 3 4 2 1 4 2 10 1 5 3 4 1 6 3 5 1 7 3 21 1 8 4 6 1 9 4 22 1 10 5 7 1 11 5 23 1 12 5 24 1 13 6 8 1 14 6 25 1 15 6 26 1 16 7 8 1 17 7 27 1 18 7 28 1 19 8 29 1 20 8 30 1 21 9 11 1 22 9 31 1 23 9 32 1 24 10 12 1 25 10 33 1 26 10 34 1 27 11 13 1 28 11 35 1 29 11 36 1 30 12 14 1 31 12 37 1 32 12 38 1 33 13 15 1 34 13 39 1 35 13 40 1 36 14 16 1 37 14 41 1 38 14 42 1 39 15 17 1 40 15 43 1 41 15 44 1 42 16 18 1 43 16 45 1 44 16 46 1 45 17 19 1 46 17 47 1 47 17 48 1 48 18 20 1 49 18 49 1 50 18 50 1 51 19 51 1 52 19 52 1 53 19 53 1 54 20 54 1 55 20 55 1 56 20 56 1 @SUBSTRUCTURE 1 noname 1