@MOLECULE 71587358 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.9023 3.6559 0.1349 O.3 1 noname -0.2852 2 C1 3.9122 1.6978 0.1211 C.3 1 noname 0.0276 3 C2 2.5306 -1.2942 1.1620 C.3 1 noname 0.0203 4 C3 2.3789 1.2498 0.1953 C.2 1 noname -0.0253 5 C4 1.7733 -0.0809 0.4491 C.2 1 noname -0.0412 6 C5 -0.9027 3.5610 -0.2992 C.3 1 noname 0.0258 7 C6 0.0600 2.3332 -0.0901 C.2 1 noname -0.0308 8 C7 1.4592 2.3760 0.0897 C.2 1 noname -0.0076 9 C8 0.3305 -0.2019 0.0856 C.2 1 noname -0.0562 10 C9 -0.3987 1.0006 -0.1939 C.2 1 noname -0.0483 11 C10 4.2967 2.1261 1.5937 C.3 1 noname -0.0560 12 C11 4.3577 2.9669 -0.7773 C.3 1 noname -0.0560 13 C12 4.9147 0.6865 -0.5946 C.3 1 noname -0.0560 14 C13 1.5942 -1.9593 2.2585 C.3 1 noname -0.0560 15 C14 3.1765 -2.3405 0.1729 C.3 1 noname -0.0560 16 C15 3.7199 -1.0230 2.1967 C.3 1 noname -0.0560 17 C16 -0.9899 3.8155 -1.8454 C.3 1 noname -0.0560 18 C17 -2.3720 3.3103 0.2214 C.3 1 noname -0.0560 19 C18 -0.4927 4.9436 0.3818 C.3 1 noname -0.0560 20 C19 -0.5785 -1.4040 -0.0352 C.2 1 noname -0.0408 21 C20 -2.0118 -1.4557 0.2085 C.2 1 noname -0.0484 22 C21 -0.0953 -2.6695 -0.4370 C.2 1 noname -0.0484 23 C22 -2.7382 -2.6840 0.3649 C.2 1 noname -0.0577 24 C23 -0.6844 -3.8802 0.0068 C.2 1 noname -0.0577 25 C24 -2.0284 -3.8889 0.4246 C.2 1 noname -0.0614 26 H1 -1.3568 0.9366 -0.5143 H 1 noname 0.0633 27 H2 5.3252 1.8661 1.8706 H 1 noname 0.0239 28 H3 5.9658 1.0108 -0.6439 H 1 noname 0.0239 29 H4 4.5685 0.4914 -1.6222 H 1 noname 0.0239 30 H5 5.0326 -0.2488 -0.0977 H 1 noname 0.0239 31 H6 5.4478 3.1400 -0.7951 H 1 noname 0.0239 32 H7 4.0406 3.9397 -0.4004 H 1 noname 0.0239 33 H8 4.0153 2.8774 -1.8157 H 1 noname 0.0239 34 H9 3.6257 1.6755 2.3276 H 1 noname 0.0239 35 H10 4.1884 3.2062 1.7257 H 1 noname 0.0239 36 H11 4.1322 -1.9743 2.5765 H 1 noname 0.0239 37 H12 3.4170 -0.4521 3.0704 H 1 noname 0.0239 38 H13 4.5526 -0.4992 1.8059 H 1 noname 0.0239 39 H14 3.8851 -3.0236 0.6813 H 1 noname 0.0239 40 H15 2.4957 -2.9891 -0.3005 H 1 noname 0.0239 41 H16 3.7447 -1.8142 -0.5957 H 1 noname 0.0239 42 H17 2.0430 -2.8321 2.7415 H 1 noname 0.0239 43 H18 0.6623 -2.3045 1.8978 H 1 noname 0.0239 44 H19 1.3324 -1.2488 3.0468 H 1 noname 0.0239 45 H20 -1.2853 5.6909 0.2362 H 1 noname 0.0239 46 H21 -1.6288 4.6715 -2.0880 H 1 noname 0.0239 47 H22 -1.3938 2.9375 -2.3624 H 1 noname 0.0239 48 H23 0.0059 4.0192 -2.2520 H 1 noname 0.0239 49 H24 -3.0099 4.1752 0.0401 H 1 noname 0.0239 50 H25 -2.8514 2.4764 -0.2774 H 1 noname 0.0239 51 H26 -2.3810 3.1053 1.2871 H 1 noname 0.0239 52 H27 -0.3083 4.8074 1.4661 H 1 noname 0.0239 53 H28 0.3484 5.4232 -0.1121 H 1 noname 0.0239 54 H29 1.6659 4.0044 -0.7352 H 1 noname 0.2182 55 H30 -2.5936 -0.6244 0.3192 H 1 noname 0.0629 56 H31 0.6731 -2.7242 -1.0915 H 1 noname 0.0629 57 H32 -3.7748 -2.6786 0.4888 H 1 noname 0.0622 58 H33 -0.1575 -4.7594 0.0013 H 1 noname 0.0622 59 H34 -2.5116 -4.7463 0.7396 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 54 1 3 2 4 1 4 2 11 1 5 2 12 1 6 2 13 1 7 3 5 1 8 3 14 1 9 3 15 1 10 3 16 1 11 4 5 2 12 4 8 1 13 5 9 1 14 6 7 1 15 6 17 1 16 6 18 1 17 6 19 1 18 7 8 2 19 7 10 1 20 9 10 2 21 9 20 1 22 10 26 1 23 11 27 1 24 11 34 1 25 11 35 1 26 12 31 1 27 12 32 1 28 12 33 1 29 13 28 1 30 13 29 1 31 13 30 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 39 1 36 15 40 1 37 15 41 1 38 16 36 1 39 16 37 1 40 16 38 1 41 17 46 1 42 17 47 1 43 17 48 1 44 18 49 1 45 18 50 1 46 18 51 1 47 19 45 1 48 19 52 1 49 19 53 1 50 20 21 2 51 20 22 1 52 21 23 1 53 21 55 1 54 22 24 2 55 22 56 1 56 23 25 2 57 23 57 1 58 24 25 1 59 24 58 1 60 25 59 1 @SUBSTRUCTURE 1 noname 1