@MOLECULE 90478386 76 79 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1070 2.2047 1.1784 O.3 1 noname -0.3864 2 O2 1.0352 2.1975 -1.3680 O.3 1 noname -0.2017 3 O3 -5.9863 -5.7437 -1.0641 O.3 1 noname -0.2056 4 O4 1.2286 5.0368 -1.5357 O.3 1 noname -0.2060 5 O5 2.3728 0.9938 -2.7109 O.2 1 noname -0.2548 6 O6 -6.3287 -7.3807 -2.5507 O.2 1 noname -0.2551 7 O7 2.4570 6.7785 -2.2061 O.2 1 noname -0.2552 8 C1 -2.8082 0.9844 0.8424 C.3 1 noname -0.0299 9 C2 -1.6710 0.9364 -0.2753 C.3 1 noname 0.0021 10 C3 -3.7687 -0.2154 0.6581 C.3 1 noname -0.0345 11 C4 -3.0241 -1.6253 0.6194 C.3 1 noname -0.0326 12 C5 -3.9870 -2.7431 0.0065 C.3 1 noname -0.0264 13 C6 -0.9996 2.3516 0.0556 C.3 1 noname 0.0994 14 C7 -5.3257 -2.7402 0.8791 C.3 1 noname -0.0332 15 C8 -0.7352 -0.3617 -0.1292 C.3 1 noname -0.0444 16 C9 -1.5384 -1.6751 0.0534 C.3 1 noname -0.0490 17 C10 -3.3657 2.4252 0.8166 C.3 1 noname -0.0467 18 C11 -4.9937 -0.3034 1.6136 C.3 1 noname -0.0496 19 C12 -2.1809 3.3010 0.3986 C.3 1 noname -0.0206 20 C13 -5.9968 -1.3434 1.0378 C.3 1 noname -0.0495 21 C14 -3.3287 -4.1921 0.0211 C.3 1 noname -0.0448 22 C15 -2.2429 0.8705 -1.7603 C.3 1 noname -0.0565 23 C16 -6.3705 -3.7972 0.4191 C.3 1 noname -0.0227 24 C17 -4.2519 -2.4629 -1.5212 C.3 1 noname -0.0591 25 C18 -0.1011 3.0088 -1.0270 C.3 1 noname 0.1203 26 C19 -4.2185 -5.3290 0.5673 C.3 1 noname -0.0255 27 C20 -5.7360 -5.2000 0.2423 C.3 1 noname 0.0676 28 C21 0.4085 4.3846 -0.5722 C.3 1 noname 0.0861 29 C22 1.3470 1.7091 -2.6259 C.2 1 noname 0.1407 30 C23 -6.0976 -7.0803 -1.3645 C.2 1 noname 0.1392 31 C24 1.7352 6.2930 -1.3149 C.2 1 noname 0.1390 32 C25 0.5909 1.9494 -3.8840 C.3 1 noname 0.0220 33 C26 -5.9844 -8.2212 -0.4364 C.3 1 noname 0.0220 34 C27 1.5193 7.1293 -0.1139 C.3 1 noname 0.0220 35 H1 -2.3206 0.8429 1.8072 H 1 noname 0.0312 36 H2 -4.2323 0.0088 -0.2920 H 1 noname 0.0309 37 H3 -2.8851 -1.8944 1.6748 H 1 noname 0.0311 38 H4 -5.0423 -3.0337 1.8982 H 1 noname 0.0309 39 H5 -0.0208 -0.4298 -0.9592 H 1 noname 0.0273 40 H6 -0.1693 -0.1959 0.7824 H 1 noname 0.0273 41 H7 -1.4970 -2.1965 -0.8988 H 1 noname 0.0270 42 H8 -0.9305 -2.2788 0.7373 H 1 noname 0.0270 43 H9 -4.1610 2.5188 0.0725 H 1 noname 0.0271 44 H10 -3.7129 2.7397 1.7992 H 1 noname 0.0271 45 H11 -5.4930 0.6624 1.6963 H 1 noname 0.0270 46 H12 -4.6819 -0.5980 2.6189 H 1 noname 0.0270 47 H13 -2.4847 3.8983 -0.4703 H 1 noname 0.0297 48 H14 -1.8535 3.9805 1.1878 H 1 noname 0.0297 49 H15 -6.3633 -1.0047 0.0661 H 1 noname 0.0270 50 H16 -6.8695 -1.4186 1.6905 H 1 noname 0.0270 51 H17 -2.9890 -4.5207 -0.9722 H 1 noname 0.0273 52 H18 -2.4227 -4.1955 0.6237 H 1 noname 0.0273 53 H19 -1.4530 0.8268 -2.4900 H 1 noname 0.0237 54 H20 -2.8945 1.7017 -2.0324 H 1 noname 0.0237 55 H21 -2.7806 -0.0463 -1.9661 H 1 noname 0.0237 56 H22 -6.8403 -3.4865 -0.5184 H 1 noname 0.0296 57 H23 -7.1760 -3.8784 1.1690 H 1 noname 0.0296 58 H24 -4.8860 -3.2253 -1.9604 H 1 noname 0.0236 59 H25 -4.7188 -1.5116 -1.7238 H 1 noname 0.0236 60 H26 -3.3256 -2.4852 -2.0925 H 1 noname 0.0236 61 H27 -0.7189 3.2360 -1.8780 H 1 noname 0.0665 62 H28 -3.8205 -6.2757 0.1944 H 1 noname 0.0293 63 H29 -4.1048 -5.3605 1.6483 H 1 noname 0.0293 64 H30 -6.2671 -5.8044 0.9802 H 1 noname 0.0609 65 H31 -0.6958 2.0006 1.9199 H 1 noname 0.2109 66 H32 -0.4463 5.0508 -0.4286 H 1 noname 0.0601 67 H33 0.9651 4.2972 0.3700 H 1 noname 0.0601 68 H34 -0.3138 2.5135 -3.7297 H 1 noname 0.0336 69 H35 1.2283 2.4727 -4.5967 H 1 noname 0.0336 70 H36 0.3870 0.9869 -4.3531 H 1 noname 0.0336 71 H37 -6.7495 -8.1390 0.3355 H 1 noname 0.0336 72 H38 -6.1218 -9.1521 -0.9866 H 1 noname 0.0336 73 H39 -4.9981 -8.2157 0.0275 H 1 noname 0.0336 74 H40 1.0359 8.0625 -0.4031 H 1 noname 0.0336 75 H41 0.8838 6.5944 0.5919 H 1 noname 0.0336 76 H42 2.4791 7.3473 0.3545 H 1 noname 0.0336 @BOND 1 13 1 1 2 1 65 1 3 25 2 1 4 2 29 1 5 27 3 1 6 3 30 1 7 4 28 1 8 4 31 1 9 5 29 2 10 6 30 2 11 7 31 2 12 8 9 1 13 8 10 1 14 8 17 1 15 8 35 1 16 9 13 1 17 9 15 1 18 9 22 1 19 10 11 1 20 10 18 1 21 10 36 1 22 11 12 1 23 11 16 1 24 11 37 1 25 12 14 1 26 12 21 1 27 12 24 1 28 13 19 1 29 13 25 1 30 14 20 1 31 14 23 1 32 14 38 1 33 15 16 1 34 15 39 1 35 15 40 1 36 16 41 1 37 16 42 1 38 17 19 1 39 17 43 1 40 17 44 1 41 18 20 1 42 18 45 1 43 18 46 1 44 19 47 1 45 19 48 1 46 20 49 1 47 20 50 1 48 21 26 1 49 21 51 1 50 21 52 1 51 22 53 1 52 22 54 1 53 22 55 1 54 23 27 1 55 23 56 1 56 23 57 1 57 24 58 1 58 24 59 1 59 24 60 1 60 25 28 1 61 25 61 1 62 26 27 1 63 26 62 1 64 26 63 1 65 27 64 1 66 28 66 1 67 28 67 1 68 29 32 1 69 30 33 1 70 31 34 1 71 32 68 1 72 32 69 1 73 32 70 1 74 33 71 1 75 33 72 1 76 33 73 1 77 34 74 1 78 34 75 1 79 34 76 1 @SUBSTRUCTURE 1 noname 1