@MOLECULE 101316847 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 4.3713 3.2546 -2.1852 O.3 1 noname -0.3682 2 O2 2.3325 2.3377 -0.8566 O.3 1 noname -0.3859 3 O3 5.2040 -0.2250 1.3565 O.3 1 noname -0.3892 4 O4 1.3413 -1.7265 2.8781 O.3 1 noname -0.2049 5 O5 1.0375 -0.4816 -1.3284 O.3 1 noname -0.3899 6 O6 0.2983 0.1257 4.9658 O.3 1 noname -0.3896 7 O7 2.0997 -3.2018 1.2737 O.2 1 noname -0.2551 8 C1 4.4186 1.1382 -0.5501 C.3 1 noname 0.0485 9 C2 2.1963 0.6188 2.1528 C.3 1 noname 0.0084 10 C3 2.9560 1.0556 -1.0898 C.3 1 noname 0.1064 11 C4 5.0805 2.1923 -1.5027 C.3 1 noname 0.0933 12 C5 3.6339 1.4019 2.0951 C.3 1 noname -0.0038 13 C6 3.2442 0.9471 -2.6460 C.3 1 noname 0.0253 14 C7 4.4060 1.9617 -2.8406 C.3 1 noname 0.0927 15 C8 4.7648 1.0903 1.0113 C.3 1 noname 0.0737 16 C9 2.4021 -0.7453 2.8936 C.3 1 noname 0.0790 17 C10 2.0622 -0.0531 -0.4375 C.3 1 noname 0.0846 18 C11 1.3326 0.4114 0.8451 C.3 1 noname -0.0155 19 C12 2.5877 -0.2876 4.3606 C.3 1 noname 0.0149 20 C13 1.2744 1.4244 3.1533 C.3 1 noname -0.0154 21 C14 1.4879 0.7961 4.5682 C.3 1 noname 0.0680 22 C15 4.3067 1.4295 3.5741 C.3 1 noname -0.0466 23 C16 4.0485 0.1959 4.4804 C.3 1 noname -0.0448 24 C17 2.0912 1.4124 -3.5958 C.3 1 noname -0.0544 25 C18 3.6865 -0.5147 -3.0786 C.3 1 noname -0.0544 26 C19 6.1043 1.9236 1.1397 C.3 1 noname -0.0353 27 C20 1.6900 1.8104 5.7167 C.3 1 noname -0.0357 28 C21 1.3417 -2.9429 2.2422 C.2 1 noname 0.1395 29 C22 0.3699 -3.9615 2.6498 C.3 1 noname 0.0220 30 H1 4.9271 0.2285 -0.8252 H 1 noname 0.0391 31 H2 3.3852 2.4298 1.8228 H 1 noname 0.0339 32 H3 6.1547 2.2126 -1.6236 H 1 noname 0.0636 33 H4 5.1038 1.8340 -3.6649 H 1 noname 0.0637 34 H5 3.2836 -1.2558 2.5087 H 1 noname 0.0619 35 H6 2.6609 -0.9407 -0.2140 H 1 noname 0.0631 36 H7 0.7794 1.3210 0.6091 H 1 noname 0.0301 37 H8 0.5295 -0.3038 1.0504 H 1 noname 0.0301 38 H9 2.4560 -1.1170 5.0455 H 1 noname 0.0359 39 H10 1.4792 2.5064 3.0902 H 1 noname 0.0302 40 H11 0.2085 1.3474 2.9008 H 1 noname 0.0302 41 H12 5.3928 1.5261 3.5925 H 1 noname 0.0271 42 H13 3.9909 2.3442 4.0794 H 1 noname 0.0271 43 H14 4.2964 0.4316 5.5155 H 1 noname 0.0271 44 H15 4.7319 -0.6080 4.1844 H 1 noname 0.0271 45 H16 2.3934 1.3018 -4.6407 H 1 noname 0.0238 46 H17 1.1883 0.8243 -3.4564 H 1 noname 0.0238 47 H18 3.9428 -0.5725 -4.1335 H 1 noname 0.0238 48 H19 4.5490 -0.8949 -2.5377 H 1 noname 0.0238 49 H20 2.8987 -1.2416 -2.9236 H 1 noname 0.0238 50 H21 1.8313 2.4617 -3.4435 H 1 noname 0.0238 51 H22 5.8653 2.9755 1.2654 H 1 noname 0.0260 52 H23 6.7901 1.6302 1.9264 H 1 noname 0.0260 53 H24 6.6547 1.7899 0.2084 H 1 noname 0.0260 54 H25 1.4098 2.3170 -1.1861 H 1 noname 0.2110 55 H26 6.0032 -0.4498 0.8359 H 1 noname 0.2108 56 H27 2.5879 2.3988 5.5280 H 1 noname 0.0260 57 H28 1.7983 1.2746 6.6598 H 1 noname 0.0260 58 H29 0.8264 2.4731 5.7724 H 1 noname 0.0260 59 H30 0.4958 -1.1734 -0.8945 H 1 noname 0.2105 60 H31 0.4612 -0.3615 5.8003 H 1 noname 0.2108 61 H32 0.8983 -4.8492 2.9975 H 1 noname 0.0336 62 H33 -0.2512 -3.5696 3.4551 H 1 noname 0.0336 63 H34 -0.2600 -4.2234 1.7997 H 1 noname 0.0336 @BOND 1 11 1 1 2 14 1 1 3 10 2 1 4 2 54 1 5 15 3 1 6 3 55 1 7 16 4 1 8 4 28 1 9 17 5 1 10 5 59 1 11 21 6 1 12 6 60 1 13 7 28 2 14 8 10 1 15 8 11 1 16 8 15 1 17 8 30 1 18 9 12 1 19 9 16 1 20 9 18 1 21 9 20 1 22 10 13 1 23 10 17 1 24 11 14 1 25 11 32 1 26 12 15 1 27 12 22 1 28 12 31 1 29 13 14 1 30 13 24 1 31 13 25 1 32 14 33 1 33 15 26 1 34 16 19 1 35 16 34 1 36 17 18 1 37 17 35 1 38 18 36 1 39 18 37 1 40 19 21 1 41 19 23 1 42 19 38 1 43 20 21 1 44 20 39 1 45 20 40 1 46 21 27 1 47 22 23 1 48 22 41 1 49 22 42 1 50 23 43 1 51 23 44 1 52 24 45 1 53 24 46 1 54 24 50 1 55 25 47 1 56 25 48 1 57 25 49 1 58 26 51 1 59 26 52 1 60 26 53 1 61 27 56 1 62 27 57 1 63 27 58 1 64 28 29 1 65 29 61 1 66 29 62 1 67 29 63 1 @SUBSTRUCTURE 1 noname 1