@MOLECULE 101670588 73 75 1 SMALL USER_CHARGES @ATOM 1 O1 8.0518 -0.6313 6.2713 O.3 1 noname -0.3903 2 O2 -5.6587 -1.3228 -2.7654 O.3 1 noname -0.3926 3 C1 1.2106 0.6203 0.6678 C.3 1 noname -0.0223 4 C2 2.4941 -0.1161 1.3299 C.3 1 noname -0.0328 5 C3 0.5136 -0.6601 0.1216 C.3 1 noname -0.0108 6 C4 1.8731 -1.4611 1.9378 C.3 1 noname -0.0490 7 C5 0.4989 -1.6767 1.2961 C.3 1 noname -0.0455 8 C6 1.5821 1.5195 -0.5796 C.3 1 noname -0.0435 9 C7 3.1902 0.6681 2.5287 C.3 1 noname -0.0409 10 C8 0.2858 1.4639 1.6427 C.3 1 noname -0.0588 11 C9 -0.6822 -0.3075 -0.6528 C.2 1 noname -0.0610 12 C10 0.5074 1.5416 -1.7217 C.3 1 noname -0.0339 13 C11 4.3367 -0.2895 3.0107 C.3 1 noname -0.0503 14 C12 -0.6397 0.6959 -1.5460 C.2 1 noname -0.0700 15 C13 3.7425 2.0391 2.0150 C.3 1 noname -0.0622 16 C14 5.0727 0.3333 4.1645 C.3 1 noname -0.0503 17 C15 -1.8062 -1.0180 -0.5501 C.2 1 noname -0.0568 18 C16 6.2338 -0.5282 4.6984 C.3 1 noname -0.0247 19 C17 -2.9859 -0.4977 -0.1797 C.2 1 noname -0.0559 20 C18 6.9823 0.2284 5.8496 C.3 1 noname 0.0593 21 C19 -4.1437 -1.2278 -0.1351 C.2 1 noname -0.0570 22 C20 -5.3760 -0.5027 -0.5231 C.3 1 noname -0.0017 23 C21 7.6323 1.5710 5.3669 C.3 1 noname -0.0364 24 C22 6.0356 0.4778 7.0694 C.3 1 noname -0.0364 25 C23 -4.2477 -2.5331 0.2789 C.2 1 noname -0.0623 26 C24 -6.2630 -1.3339 -1.4707 C.3 1 noname 0.0584 27 C25 -5.4960 -3.2771 0.1368 C.3 1 noname -0.0292 28 C26 -6.4639 -2.7947 -0.9741 C.3 1 noname -0.0229 29 C27 -3.2164 -3.3482 0.9352 C.3 1 noname -0.0433 30 H1 3.3088 -0.3727 0.4794 H 1 noname 0.0311 31 H2 1.1707 -1.1295 -0.6246 H 1 noname 0.0357 32 H3 1.7415 -1.4683 3.0185 H 1 noname 0.0270 33 H4 2.5516 -2.2792 1.6972 H 1 noname 0.0270 34 H5 -0.2821 -1.4790 2.0364 H 1 noname 0.0273 35 H6 0.4224 -2.7207 0.9759 H 1 noname 0.0273 36 H7 1.7358 2.5491 -0.2722 H 1 noname 0.0275 37 H8 2.5203 1.1800 -1.0168 H 1 noname 0.0275 38 H9 2.4779 0.8466 3.3429 H 1 noname 0.0303 39 H10 -0.5452 1.9035 1.1004 H 1 noname 0.0236 40 H11 -0.1257 0.8793 2.4664 H 1 noname 0.0236 41 H12 0.8168 2.3041 2.0794 H 1 noname 0.0236 42 H13 0.1156 2.5667 -1.8393 H 1 noname 0.0310 43 H14 0.9714 1.2172 -2.6670 H 1 noname 0.0310 44 H15 3.9861 -1.2473 3.4098 H 1 noname 0.0269 45 H16 5.0365 -0.4913 2.1896 H 1 noname 0.0269 46 H17 -1.4256 0.9063 -2.1400 H 1 noname 0.0578 47 H18 4.2097 2.6400 2.7923 H 1 noname 0.0233 48 H19 2.9659 2.6809 1.6190 H 1 noname 0.0233 49 H20 4.4715 1.8384 1.2234 H 1 noname 0.0233 50 H21 4.3125 0.5523 4.9251 H 1 noname 0.0268 51 H22 5.5226 1.2372 3.7810 H 1 noname 0.0268 52 H23 -1.7049 -1.9672 -0.7986 H 1 noname 0.0625 53 H24 5.8483 -1.5011 5.0404 H 1 noname 0.0295 54 H25 6.9289 -0.7333 3.8695 H 1 noname 0.0295 55 H26 -3.0285 0.4824 0.0130 H 1 noname 0.0625 56 H27 -5.9470 -0.2486 0.3742 H 1 noname 0.0342 57 H28 -5.1915 0.4474 -1.0378 H 1 noname 0.0342 58 H29 6.8894 2.3218 5.0834 H 1 noname 0.0259 59 H30 8.2166 2.0211 6.1686 H 1 noname 0.0259 60 H31 8.2795 1.3877 4.5024 H 1 noname 0.0259 61 H32 5.2316 1.1796 6.8310 H 1 noname 0.0259 62 H33 5.5789 -0.4624 7.3957 H 1 noname 0.0259 63 H34 6.5895 0.9167 7.8978 H 1 noname 0.0259 64 H35 -7.2380 -0.8418 -1.5700 H 1 noname 0.0603 65 H36 -5.9999 -3.2474 1.1072 H 1 noname 0.0313 66 H37 -5.3357 -4.3396 -0.1073 H 1 noname 0.0313 67 H38 7.6223 -1.4625 6.5680 H 1 noname 0.2108 68 H39 -7.4890 -2.9085 -0.5996 H 1 noname 0.0296 69 H40 -6.3750 -3.4737 -1.8341 H 1 noname 0.0296 70 H41 -2.4074 -2.7747 1.4188 H 1 noname 0.0276 71 H42 -3.6846 -4.0050 1.6684 H 1 noname 0.0276 72 H43 -2.8113 -4.0338 0.1910 H 1 noname 0.0276 73 H44 -6.2069 -1.8466 -3.3863 H 1 noname 0.2104 @BOND 1 1 20 1 2 1 67 1 3 26 2 1 4 2 73 1 5 3 4 1 6 3 5 1 7 3 8 1 8 3 10 1 9 4 6 1 10 4 9 1 11 4 30 1 12 5 7 1 13 5 11 1 14 5 31 1 15 6 7 1 16 6 32 1 17 6 33 1 18 7 34 1 19 7 35 1 20 8 12 1 21 8 36 1 22 8 37 1 23 9 13 1 24 9 15 1 25 9 38 1 26 10 39 1 27 10 40 1 28 10 41 1 29 11 14 2 30 11 17 1 31 12 14 1 32 12 42 1 33 12 43 1 34 13 16 1 35 13 44 1 36 13 45 1 37 14 46 1 38 15 47 1 39 15 48 1 40 15 49 1 41 16 18 1 42 16 50 1 43 16 51 1 44 17 19 2 45 17 52 1 46 18 20 1 47 18 53 1 48 18 54 1 49 19 21 1 50 19 55 1 51 20 23 1 52 20 24 1 53 21 22 1 54 21 25 2 55 22 26 1 56 22 56 1 57 22 57 1 58 23 58 1 59 23 59 1 60 23 60 1 61 24 61 1 62 24 62 1 63 24 63 1 64 25 27 1 65 25 29 1 66 26 28 1 67 26 64 1 68 27 28 1 69 27 65 1 70 27 66 1 71 28 68 1 72 28 69 1 73 29 70 1 74 29 71 1 75 29 72 1 @SUBSTRUCTURE 1 noname 1