@MOLECULE 102093873 63 64 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5497 2.7469 0.1939 O.3 1 noname -0.3819 2 O2 -7.0438 3.1848 -5.6516 O.3 1 noname -0.3873 3 O3 -3.6852 4.4413 -2.5551 O.2 1 noname -0.2864 4 O4 -2.1022 -1.5215 -1.3051 O.2 1 noname -0.2963 5 O5 -4.7870 2.2885 -7.0006 O.3 1 noname -0.3933 6 O6 -3.3186 -2.9348 -5.3483 O.3 1 noname -0.3958 7 C1 -4.6387 0.9405 -2.8477 C.3 1 noname -0.0160 8 C2 -3.6104 0.2766 -1.7906 C.3 1 noname 0.0362 9 C3 -5.0154 2.4500 -2.4712 C.3 1 noname 0.0275 10 C4 -2.3701 1.3121 -1.4786 C.3 1 noname 0.0096 11 C5 -6.0200 0.3419 -3.3956 C.3 1 noname -0.0369 12 C6 -2.8767 2.7770 -1.0776 C.3 1 noname 0.1243 13 C7 -5.9750 3.1902 -3.4860 C.3 1 noname -0.0117 14 C8 -6.0282 2.5369 -4.8888 C.3 1 noname 0.0888 15 C9 -6.3652 1.0203 -4.7745 C.3 1 noname -0.0189 16 C10 -3.8514 3.2861 -2.0766 C.2 1 noname 0.1580 17 C11 -1.1152 1.2360 -2.4979 C.3 1 noname -0.0375 18 C12 -4.4680 -0.0765 -0.5133 C.3 1 noname -0.0520 19 C13 -2.9643 -1.0804 -2.1049 C.2 1 noname 0.1389 20 C14 -6.2115 -1.1624 -3.6838 C.3 1 noname -0.0621 21 C15 -1.8181 3.8357 -0.6438 C.3 1 noname -0.0286 22 C16 -4.7250 2.8164 -5.6832 C.3 1 noname 0.0720 23 C17 -1.3355 1.7042 -3.9674 C.3 1 noname -0.0531 24 C18 0.2793 1.8014 -2.0537 C.3 1 noname -0.0621 25 C19 -3.3042 -2.1035 -3.0966 C.3 1 noname 0.0299 26 C20 -1.5731 3.2074 -4.1619 C.3 1 noname -0.0651 27 C21 -2.8692 -1.8490 -4.5438 C.3 1 noname 0.0501 28 H1 -4.0305 0.9173 -3.7189 H 1 noname 0.0323 29 H2 -5.6068 2.3758 -1.5558 H 1 noname 0.0388 30 H3 -1.9212 0.9658 -0.5405 H 1 noname 0.0349 31 H4 -6.8264 0.5815 -2.6903 H 1 noname 0.0304 32 H5 -6.9851 3.2101 -3.0704 H 1 noname 0.0304 33 H6 -5.7220 4.2418 -3.6218 H 1 noname 0.0304 34 H7 -7.4263 0.8656 -4.9866 H 1 noname 0.0299 35 H8 -5.8162 0.5018 -5.5672 H 1 noname 0.0299 36 H9 -0.8561 0.1769 -2.5963 H 1 noname 0.0304 37 H10 -3.8069 -0.4767 0.2942 H 1 noname 0.0241 38 H11 -5.2230 -0.8481 -0.7873 H 1 noname 0.0241 39 H12 -5.0299 0.7834 -0.1085 H 1 noname 0.0241 40 H13 -7.2359 -1.3467 -4.0213 H 1 noname 0.0233 41 H14 -6.0330 -1.7547 -2.7970 H 1 noname 0.0233 42 H15 -5.5595 -1.4706 -4.4964 H 1 noname 0.0233 43 H16 -1.1874 4.1202 -1.4641 H 1 noname 0.0264 44 H17 -2.3133 4.7657 -0.3212 H 1 noname 0.0264 45 H18 -1.2220 3.4411 0.1911 H 1 noname 0.0264 46 H19 -4.5303 3.8882 -5.7271 H 1 noname 0.0593 47 H20 -3.8793 2.3584 -5.2160 H 1 noname 0.0593 48 H21 -2.0866 1.0975 -4.4477 H 1 noname 0.0266 49 H22 -0.4346 1.5365 -4.5544 H 1 noname 0.0266 50 H23 1.0285 1.6106 -2.8485 H 1 noname 0.0233 51 H24 0.2716 2.8752 -1.9296 H 1 noname 0.0233 52 H25 0.6215 1.3184 -1.1309 H 1 noname 0.0233 53 H26 -4.4569 2.4299 0.0237 H 1 noname 0.2114 54 H27 -4.3768 -2.2952 -3.0679 H 1 noname 0.0370 55 H28 -2.7771 -3.0200 -2.8314 H 1 noname 0.0370 56 H29 -7.9077 3.0800 -5.2010 H 1 noname 0.2109 57 H30 -1.7137 3.4189 -5.2219 H 1 noname 0.0230 58 H31 -2.4634 3.5088 -3.6100 H 1 noname 0.0230 59 H32 -0.7110 3.7624 -3.7918 H 1 noname 0.0230 60 H33 -3.3185 -0.9222 -4.9005 H 1 noname 0.0567 61 H34 -1.7858 -1.7384 -4.5898 H 1 noname 0.0567 62 H35 -3.9494 2.4835 -7.4705 H 1 noname 0.2101 63 H36 -3.0475 -2.7863 -6.2783 H 1 noname 0.2100 @BOND 1 12 1 1 2 1 53 1 3 14 2 1 4 2 56 1 5 3 16 2 6 4 19 2 7 5 22 1 8 5 62 1 9 6 27 1 10 6 63 1 11 7 8 1 12 7 9 1 13 7 11 1 14 7 28 1 15 8 10 1 16 8 18 1 17 8 19 1 18 9 13 1 19 9 16 1 20 9 29 1 21 10 12 1 22 10 17 1 23 10 30 1 24 11 15 1 25 11 20 1 26 11 31 1 27 12 16 1 28 12 21 1 29 13 14 1 30 13 32 1 31 13 33 1 32 14 15 1 33 14 22 1 34 15 34 1 35 15 35 1 36 17 23 1 37 17 24 1 38 17 36 1 39 18 37 1 40 18 38 1 41 18 39 1 42 19 25 1 43 20 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 23 26 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 27 1 58 25 54 1 59 25 55 1 60 26 57 1 61 26 58 1 62 26 59 1 63 27 60 1 64 27 61 1 @SUBSTRUCTURE 1 noname 1