@MOLECULE 90479605 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5353 -4.4130 -1.8230 O.3 1 noname -0.3926 2 O2 2.7842 -3.8931 -3.7898 O.3 1 noname -0.3813 3 O3 -4.0902 -1.8521 2.8459 O.3 1 noname -0.2056 4 O4 1.3154 -3.6357 -6.1584 O.2 1 noname -0.2777 5 O5 2.0273 -0.7231 -6.8791 O.3 1 noname -0.2023 6 O6 -6.2956 -1.8348 3.3026 O.2 1 noname -0.2551 7 O7 1.8092 1.2572 -7.9294 O.2 1 noname -0.2548 8 C1 -0.0310 -2.8367 -0.4767 C.3 1 noname -0.0064 9 C2 0.9229 -1.5793 -0.7454 C.3 1 noname -0.0321 10 C3 1.8749 -1.9246 -1.9299 C.3 1 noname -0.0294 11 C4 1.0672 -2.1870 -3.2707 C.3 1 noname 0.0091 12 C5 -1.2704 -2.3925 0.4338 C.3 1 noname -0.0240 13 C6 -0.6472 -1.7240 1.7597 C.3 1 noname -0.0331 14 C7 -0.2536 -3.8180 -1.7186 C.3 1 noname 0.0584 15 C8 -0.0479 -3.2440 -3.1218 C.3 1 noname -0.0178 16 C9 2.2764 -2.6111 -4.1798 C.3 1 noname 0.1309 17 C10 1.5221 -1.0449 0.5968 C.3 1 noname -0.0495 18 C11 3.0357 -1.0098 -2.4112 C.3 1 noname -0.0463 19 C12 0.3685 -0.5718 1.5226 C.3 1 noname -0.0495 20 C13 3.3676 -1.5659 -3.8264 C.3 1 noname -0.0160 21 C14 -2.2192 -3.5920 0.8439 C.3 1 noname -0.0447 22 C15 -1.7072 -1.2844 2.8301 C.3 1 noname -0.0227 23 C16 0.1664 -1.0079 -3.8028 C.3 1 noname -0.0561 24 C17 -2.2261 -1.4566 -0.3880 C.3 1 noname -0.0590 25 C18 -2.6368 -3.7416 2.3430 C.3 1 noname -0.0255 26 C19 -2.8011 -2.3881 3.1055 C.3 1 noname 0.0676 27 C20 2.0864 -2.7612 -5.7075 C.2 1 noname 0.1748 28 C21 2.8075 -1.8815 -6.6227 C.3 1 noname 0.1179 29 C22 -5.1608 -2.3066 3.5312 C.2 1 noname 0.1392 30 C23 -4.9933 -3.3494 4.5393 C.3 1 noname 0.0220 31 C24 2.4960 0.2375 -7.7037 C.2 1 noname 0.1405 32 C25 3.8051 0.0854 -8.3319 C.3 1 noname 0.0220 33 H1 0.5607 -3.4939 0.1763 H 1 noname 0.0337 34 H2 0.3773 -0.7065 -1.1124 H 1 noname 0.0309 35 H3 2.3865 -2.8390 -1.5897 H 1 noname 0.0312 36 H4 -0.0358 -2.5047 2.2527 H 1 noname 0.0309 37 H5 0.4636 -4.6443 -1.6490 H 1 noname 0.0603 38 H6 -0.9889 -2.8334 -3.4880 H 1 noname 0.0300 39 H7 0.1537 -4.0650 -3.8099 H 1 noname 0.0300 40 H8 2.1882 -0.2075 0.3893 H 1 noname 0.0270 41 H9 2.0732 -1.8619 1.0627 H 1 noname 0.0270 42 H10 2.6776 0.0160 -2.4987 H 1 noname 0.0271 43 H11 3.8923 -1.0122 -1.7371 H 1 noname 0.0271 44 H12 -0.1425 0.2742 1.0630 H 1 noname 0.0270 45 H13 0.7620 -0.2185 2.4758 H 1 noname 0.0270 46 H14 3.3403 -0.7528 -4.5519 H 1 noname 0.0301 47 H15 4.3378 -2.0619 -3.8526 H 1 noname 0.0301 48 H16 -3.1113 -3.5800 0.2177 H 1 noname 0.0273 49 H17 -1.6935 -4.5184 0.6127 H 1 noname 0.0273 50 H18 -2.1930 -0.3647 2.5040 H 1 noname 0.0296 51 H19 -1.2594 -0.9528 3.7669 H 1 noname 0.0296 52 H20 -0.3298 -1.3164 -4.7230 H 1 noname 0.0237 53 H21 -0.5833 -0.7564 -3.0525 H 1 noname 0.0237 54 H22 0.7893 -0.1356 -4.0007 H 1 noname 0.0237 55 H23 -3.0676 -1.1576 0.2370 H 1 noname 0.0236 56 H24 -2.5954 -1.9921 -1.2626 H 1 noname 0.0236 57 H25 -1.6790 -0.5702 -0.7089 H 1 noname 0.0236 58 H26 -3.5649 -4.3095 2.4067 H 1 noname 0.0293 59 H27 -1.8166 -4.2660 2.8334 H 1 noname 0.0293 60 H28 -2.8263 -2.5930 4.1758 H 1 noname 0.0609 61 H29 -1.5634 -4.9915 -2.6135 H 1 noname 0.2104 62 H30 3.5361 -4.1366 -4.3692 H 1 noname 0.2114 63 H31 2.9961 -2.4071 -7.5588 H 1 noname 0.0657 64 H32 3.7562 -1.5884 -6.1731 H 1 noname 0.0657 65 H33 -5.3226 -2.9742 5.5083 H 1 noname 0.0336 66 H34 -5.5899 -4.2193 4.2647 H 1 noname 0.0336 67 H35 -3.9425 -3.6330 4.5975 H 1 noname 0.0336 68 H36 3.6909 0.0913 -9.4159 H 1 noname 0.0336 69 H37 4.2509 -0.8587 -8.0187 H 1 noname 0.0336 70 H38 4.4510 0.9100 -8.0301 H 1 noname 0.0336 @BOND 1 14 1 1 2 1 61 1 3 16 2 1 4 2 62 1 5 26 3 1 6 3 29 1 7 4 27 2 8 5 28 1 9 5 31 1 10 6 29 2 11 7 31 2 12 8 9 1 13 8 12 1 14 8 14 1 15 8 33 1 16 9 10 1 17 9 17 1 18 9 34 1 19 10 11 1 20 10 18 1 21 10 35 1 22 11 15 1 23 11 16 1 24 11 23 1 25 12 13 1 26 12 21 1 27 12 24 1 28 13 19 1 29 13 22 1 30 13 36 1 31 14 15 1 32 14 37 1 33 15 38 1 34 15 39 1 35 16 20 1 36 16 27 1 37 17 19 1 38 17 40 1 39 17 41 1 40 18 20 1 41 18 42 1 42 18 43 1 43 19 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 21 25 1 48 21 48 1 49 21 49 1 50 22 26 1 51 22 50 1 52 22 51 1 53 23 52 1 54 23 53 1 55 23 54 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 26 1 60 25 58 1 61 25 59 1 62 26 60 1 63 27 28 1 64 28 63 1 65 28 64 1 66 29 30 1 67 30 65 1 68 30 66 1 69 30 67 1 70 31 32 1 71 32 68 1 72 32 69 1 73 32 70 1 @SUBSTRUCTURE 1 noname 1