@MOLECULE 118796512 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1536 -2.6789 2.2717 O.3 1 noname -0.3816 2 O2 -0.1683 2.7197 2.7488 O.3 1 noname -0.3829 3 O3 0.0261 -2.7520 -0.5734 O.2 1 noname -0.2822 4 O4 -2.3808 0.5490 -1.3282 O.2 1 noname -0.2906 5 O5 3.0158 -0.2531 0.1945 O.2 1 noname -0.2913 6 O6 -0.3141 2.6963 -0.0883 O.2 1 noname -0.2938 7 O7 2.5075 2.3633 4.0753 O.3 1 noname -0.2840 8 O8 -4.0048 1.7981 0.6713 O.3 1 noname -0.2879 9 C1 0.7161 0.6016 0.6827 C.3 1 noname 0.1178 10 C2 0.0986 0.3655 2.1609 C.3 1 noname 0.0252 11 C3 -0.2165 -0.2761 -0.3262 C.3 1 noname 0.1121 12 C4 -1.2843 -0.4106 2.1086 C.3 1 noname 0.0332 13 C5 -1.0460 -1.8843 1.5033 C.3 1 noname 0.1285 14 C6 0.4604 1.5158 3.1631 C.3 1 noname 0.1130 15 C7 -0.3585 -1.7764 0.1068 C.2 1 noname 0.1665 16 C8 -2.2339 0.4273 1.1728 C.2 1 noname 0.0732 17 C9 -1.7124 0.2750 -0.3081 C.2 1 noname 0.1220 18 C10 2.2665 0.4317 0.9240 C.2 1 noname 0.1201 19 C11 0.7507 2.0627 0.0767 C.2 1 noname 0.1441 20 C12 0.1737 -0.4284 -1.8238 C.3 1 noname -0.0437 21 C13 1.9313 1.6810 3.1033 C.2 1 noname 0.0087 22 C14 2.7331 1.1845 2.1255 C.2 1 noname 0.0764 23 C15 -2.2902 -2.8026 1.3946 C.3 1 noname -0.0282 24 C16 -0.0319 1.2233 4.5819 C.3 1 noname -0.0295 25 C17 2.0263 2.6710 -0.2899 C.3 1 noname 0.0106 26 C18 -3.2888 1.1377 1.5620 C.2 1 noname -0.0116 27 C19 4.1403 1.4011 2.2582 C.3 1 noname -0.0339 28 C20 2.0220 3.0042 -1.7832 C.3 1 noname -0.0281 29 C21 -3.6221 1.1826 2.8488 C.2 1 noname -0.0191 30 C22 3.2714 3.6000 -2.1422 C.2 1 noname -0.0894 31 C23 -4.2210 2.2623 3.3433 C.2 1 noname -0.0490 32 C24 3.4932 3.9735 -3.3993 C.2 1 noname -0.0905 33 C25 -4.5543 2.3072 4.6301 C.2 1 noname -0.0686 34 C26 4.7426 4.5692 -3.7584 C.3 1 noname -0.0470 35 C27 -5.1532 3.3869 5.1246 C.2 1 noname -0.0796 36 C28 -5.5116 3.4352 6.5081 C.3 1 noname -0.0467 37 H1 0.6500 -0.4313 2.6658 H 1 noname 0.0359 38 H2 -1.7124 -0.5098 3.1187 H 1 noname 0.0393 39 H3 -0.5672 -1.0461 -2.3313 H 1 noname 0.0245 40 H4 0.2087 0.5554 -2.2920 H 1 noname 0.0245 41 H5 1.1531 -0.9010 -1.8979 H 1 noname 0.0245 42 H6 -3.0643 -2.2986 0.8160 H 1 noname 0.0264 43 H7 -2.6680 -3.0223 2.3931 H 1 noname 0.0264 44 H8 -2.0131 -3.7326 0.8982 H 1 noname 0.0264 45 H9 0.4270 0.3029 4.9432 H 1 noname 0.0264 46 H10 -1.1160 1.1101 4.5742 H 1 noname 0.0264 47 H11 0.2427 2.0484 5.2391 H 1 noname 0.0264 48 H12 -0.5119 -2.7896 3.1772 H 1 noname 0.2114 49 H13 2.1719 3.5849 0.2859 H 1 noname 0.0350 50 H14 2.8362 1.9737 -0.0756 H 1 noname 0.0350 51 H15 0.0578 3.4386 3.3752 H 1 noname 0.2114 52 H16 4.3424 2.4719 2.2831 H 1 noname 0.0282 53 H17 4.4928 0.9432 3.1825 H 1 noname 0.0282 54 H18 4.6584 0.9531 1.4103 H 1 noname 0.0282 55 H19 2.1450 3.2736 4.0948 H 1 noname 0.2178 56 H20 1.2121 3.7015 -1.9975 H 1 noname 0.0314 57 H21 1.8765 2.0903 -2.3590 H 1 noname 0.0314 58 H22 -3.4245 0.4123 3.4385 H 1 noname 0.0650 59 H23 -4.9346 1.8537 0.9759 H 1 noname 0.2182 60 H24 3.9713 3.7344 -1.4551 H 1 noname 0.0572 61 H25 -4.4186 3.0325 2.7536 H 1 noname 0.0623 62 H26 2.7933 3.8391 -4.0864 H 1 noname 0.0569 63 H27 -4.3567 1.5370 5.2198 H 1 noname 0.0619 64 H28 4.5676 5.5692 -4.1551 H 1 noname 0.0273 65 H29 5.3806 4.6345 -2.8770 H 1 noname 0.0273 66 H30 5.2320 3.9580 -4.5166 H 1 noname 0.0273 67 H31 -5.3508 4.1572 4.5349 H 1 noname 0.0572 68 H32 -6.5897 3.5672 6.5997 H 1 noname 0.0273 69 H33 -5.2171 2.5042 6.9924 H 1 noname 0.0273 70 H34 -5.0012 4.2710 6.9867 H 1 noname 0.0273 @BOND 1 13 1 1 2 1 48 1 3 14 2 1 4 2 51 1 5 3 15 2 6 4 17 2 7 5 18 2 8 6 19 2 9 7 21 1 10 7 55 1 11 8 26 1 12 8 59 1 13 9 10 1 14 9 11 1 15 9 18 1 16 9 19 1 17 10 12 1 18 10 14 1 19 10 37 1 20 11 15 1 21 11 17 1 22 11 20 1 23 12 13 1 24 12 16 1 25 12 38 1 26 13 15 1 27 13 23 1 28 14 21 1 29 14 24 1 30 16 17 1 31 16 26 2 32 18 22 1 33 19 25 1 34 20 39 1 35 20 40 1 36 20 41 1 37 21 22 2 38 22 27 1 39 23 42 1 40 23 43 1 41 23 44 1 42 24 45 1 43 24 46 1 44 24 47 1 45 25 28 1 46 25 49 1 47 25 50 1 48 26 29 1 49 27 52 1 50 27 53 1 51 27 54 1 52 28 30 1 53 28 56 1 54 28 57 1 55 29 31 2 56 29 58 1 57 30 32 2 58 30 60 1 59 31 33 1 60 31 61 1 61 32 34 1 62 32 62 1 63 33 35 2 64 33 63 1 65 34 64 1 66 34 65 1 67 34 66 1 68 35 36 1 69 35 67 1 70 36 68 1 71 36 69 1 72 36 70 1 @SUBSTRUCTURE 1 noname 1