@MOLECULE 72941664 67 68 1 SMALL USER_CHARGES @ATOM 1 O1 4.7298 -0.3607 -2.3490 O.3 1 noname -0.1864 2 O2 7.0229 1.2968 -2.4254 O.3 1 noname -0.3874 3 O3 5.4674 3.5891 -2.8024 O.3 1 noname -0.2074 4 O4 6.5975 -0.4804 0.6233 O.3 1 noname -0.2703 5 O5 7.0961 -2.6255 -1.2506 O.3 1 noname -0.2509 6 O6 5.4662 -2.1529 -3.5694 O.2 1 noname -0.2407 7 O7 3.4001 3.9668 -3.6985 O.2 1 noname -0.2605 8 C1 4.3586 14.6124 -9.4595 C.3 1 noname -0.0103 9 C2 4.5302 15.9926 -8.7470 C.3 1 noname -0.0437 10 C3 5.9898 16.5201 -8.7021 C.3 1 noname -0.0487 11 C4 5.3891 13.6719 -8.9270 C.2 1 noname -0.0556 12 C5 7.0965 15.4381 -8.8813 C.3 1 noname -0.0316 13 C6 6.6966 14.0319 -8.7474 C.2 1 noname -0.0611 14 C7 4.6131 14.6866 -11.0041 C.3 1 noname -0.0558 15 C8 2.8159 14.2597 -9.2778 C.3 1 noname -0.0558 16 C9 4.9700 12.4302 -8.6561 C.2 1 noname -0.0550 17 C10 7.8092 13.1273 -8.3830 C.3 1 noname -0.0433 18 C11 5.0681 11.9101 -7.4087 C.2 1 noname -0.0561 19 C12 4.5207 10.7201 -7.0516 C.2 1 noname -0.0559 20 C13 3.0341 10.6891 -7.2491 C.3 1 noname -0.0398 21 C14 5.1457 0.3087 -1.1477 C.3 1 noname 0.1444 22 C15 5.2834 9.7452 -6.4935 C.2 1 noname -0.0577 23 C16 5.9727 1.5709 -1.4989 C.3 1 noname 0.1111 24 C17 6.0295 -0.6406 -0.5612 C.2 1 noname 0.0575 25 C18 4.9570 2.4741 -2.1355 C.3 1 noname 0.0857 26 C19 6.2428 -1.6339 -1.4213 C.2 1 noname 0.0943 27 C20 4.7519 8.5663 -6.0009 C.2 1 noname -0.0586 28 C21 5.4729 -1.4583 -2.5272 C.2 1 noname 0.1381 29 C22 5.2750 7.5542 -5.2715 C.2 1 noname -0.0507 30 C23 4.5503 6.4484 -4.8000 C.2 1 noname -0.0157 31 C24 4.6026 4.3266 -3.5282 C.2 1 noname 0.0965 32 C25 5.1625 5.4750 -4.0762 C.2 1 noname 0.0600 33 C26 3.0971 6.3364 -5.0559 C.3 1 noname -0.0396 34 H1 4.1844 15.9042 -7.7080 H 1 noname 0.0275 35 H2 3.9041 16.7586 -9.2239 H 1 noname 0.0275 36 H3 6.1197 17.0314 -7.7377 H 1 noname 0.0270 37 H4 6.1256 17.2854 -9.4793 H 1 noname 0.0270 38 H5 7.5114 15.5307 -9.8790 H 1 noname 0.0312 39 H6 7.9043 15.7059 -8.1912 H 1 noname 0.0312 40 H7 4.4718 13.6955 -11.4470 H 1 noname 0.0239 41 H8 3.9234 15.3803 -11.4927 H 1 noname 0.0239 42 H9 5.6312 15.0066 -11.2403 H 1 noname 0.0239 43 H10 2.5330 13.3880 -9.8700 H 1 noname 0.0239 44 H11 2.5022 14.0794 -8.2384 H 1 noname 0.0239 45 H12 2.2036 15.0982 -9.6358 H 1 noname 0.0239 46 H13 4.5377 11.9130 -9.4148 H 1 noname 0.0625 47 H14 7.7412 12.0795 -8.6838 H 1 noname 0.0276 48 H15 7.9887 13.1863 -7.3095 H 1 noname 0.0276 49 H16 8.7149 13.5651 -8.8027 H 1 noname 0.0276 50 H17 5.4836 12.4481 -6.6836 H 1 noname 0.0625 51 H18 4.2813 0.5072 -0.5010 H 1 noname 0.0712 52 H19 2.5445 10.5006 -6.2937 H 1 noname 0.0279 53 H20 2.7773 9.8961 -7.9515 H 1 noname 0.0279 54 H21 2.7001 11.6479 -7.6456 H 1 noname 0.0279 55 H22 6.3985 2.0867 -0.6356 H 1 noname 0.0657 56 H23 6.2799 9.8727 -6.4249 H 1 noname 0.0625 57 H24 4.2373 2.7982 -1.3839 H 1 noname 0.0601 58 H25 4.4086 1.9077 -2.8882 H 1 noname 0.0601 59 H26 3.8030 8.4604 -6.2077 H 1 noname 0.0622 60 H27 7.5149 2.1228 -2.6152 H 1 noname 0.2106 61 H28 6.2509 7.5883 -5.0646 H 1 noname 0.0625 62 H29 7.1627 -1.2558 0.8221 H 1 noname 0.2179 63 H30 7.0628 -3.2225 -2.0271 H 1 noname 0.2185 64 H31 6.1418 5.5747 -3.8755 H 1 noname 0.0689 65 H32 2.5833 7.1893 -4.6124 H 1 noname 0.0279 66 H33 2.7201 5.4146 -4.6128 H 1 noname 0.0279 67 H34 2.9175 6.3227 -6.1309 H 1 noname 0.0279 @BOND 1 1 21 1 2 1 28 1 3 23 2 1 4 2 60 1 5 3 25 1 6 3 31 1 7 4 24 1 8 4 62 1 9 5 26 1 10 5 63 1 11 6 28 2 12 7 31 2 13 8 9 1 14 8 11 1 15 8 14 1 16 8 15 1 17 9 10 1 18 9 34 1 19 9 35 1 20 10 12 1 21 10 36 1 22 10 37 1 23 11 13 2 24 11 16 1 25 12 13 1 26 12 38 1 27 12 39 1 28 13 17 1 29 14 40 1 30 14 41 1 31 14 42 1 32 15 43 1 33 15 44 1 34 15 45 1 35 16 18 2 36 16 46 1 37 17 47 1 38 17 48 1 39 17 49 1 40 18 19 1 41 18 50 1 42 19 20 1 43 19 22 2 44 20 52 1 45 20 53 1 46 20 54 1 47 21 23 1 48 21 24 1 49 21 51 1 50 22 27 1 51 22 56 1 52 23 25 1 53 23 55 1 54 24 26 2 55 25 57 1 56 25 58 1 57 26 28 1 58 27 29 2 59 27 59 1 60 29 30 1 61 29 61 1 62 30 32 2 63 30 33 1 64 31 32 1 65 32 64 1 66 33 65 1 67 33 66 1 68 33 67 1 @SUBSTRUCTURE 1 noname 1