@MOLECULE 72941612 77 76 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6247 4.0764 0.0801 O.3 1 noname -0.2071 2 O2 -6.3633 5.5725 0.4384 O.2 1 noname -0.2541 3 C1 -9.8312 2.0693 0.4898 C.3 1 noname -0.0379 4 C2 -9.0603 2.2060 -0.9108 C.3 1 noname -0.0453 5 C3 -8.0376 3.4202 -1.0554 C.3 1 noname -0.0344 6 C4 -10.8422 0.8837 0.3653 C.3 1 noname -0.0602 7 C5 -10.6418 3.3969 0.7501 C.3 1 noname -0.0602 8 C6 -8.9786 1.6698 1.7604 C.3 1 noname -0.0602 9 C7 -6.9211 3.3810 0.0307 C.3 1 noname 0.0362 10 C8 -7.4071 3.4790 -2.4907 C.3 1 noname -0.0620 11 C9 3.2840 -1.3956 -1.6128 C.3 1 noname -0.0533 12 C10 1.7648 -1.4279 -1.4347 C.3 1 noname -0.0533 13 C11 3.7978 -2.8146 -1.8652 C.3 1 noname -0.0533 14 C12 1.2517 -0.0095 -1.1824 C.3 1 noname -0.0533 15 C13 5.3171 -2.7824 -2.0433 C.3 1 noname -0.0533 16 C14 -0.2645 -0.0514 -1.0060 C.3 1 noname -0.0533 17 C15 5.8310 -4.2013 -2.2957 C.3 1 noname -0.0533 18 C16 -0.7592 1.3621 -0.7571 C.3 1 noname -0.0532 19 C17 7.3504 -4.1689 -2.4738 C.3 1 noname -0.0533 20 C18 -2.2610 1.3338 -0.5803 C.3 1 noname -0.0511 21 C19 -5.9418 4.4392 0.1083 C.2 1 noname 0.1400 22 C20 -2.5996 2.7940 -0.3386 C.3 1 noname -0.0289 23 C21 7.8640 -5.5880 -2.7262 C.3 1 noname -0.0533 24 C22 -4.0940 2.7426 -0.1372 C.3 1 noname 0.0564 25 C23 9.3838 -5.5573 -2.9046 C.3 1 noname -0.0535 26 C24 9.8994 -6.9759 -3.1572 C.3 1 noname -0.0561 27 C25 11.4190 -6.9438 -3.3353 C.3 1 noname -0.0654 28 H1 -9.8140 2.3156 -1.7295 H 1 noname 0.0275 29 H2 -8.5507 1.2525 -1.1311 H 1 noname 0.0275 30 H3 -8.5550 4.3867 -0.9209 H 1 noname 0.0305 31 H4 -9.5903 1.3733 2.6200 H 1 noname 0.0236 32 H5 -8.2508 0.8939 1.4840 H 1 noname 0.0236 33 H6 -8.5045 2.5167 2.2037 H 1 noname 0.0236 34 H7 -11.1937 3.3268 1.6876 H 1 noname 0.0236 35 H8 -11.3452 3.6183 -0.0747 H 1 noname 0.0236 36 H9 -10.0046 4.2728 0.8861 H 1 noname 0.0236 37 H10 -11.3916 0.7767 1.3136 H 1 noname 0.0236 38 H11 -11.5796 1.0319 -0.4388 H 1 noname 0.0236 39 H12 -10.3022 -0.0576 0.1728 H 1 noname 0.0236 40 H13 -7.2012 3.4197 1.0546 H 1 noname 0.0375 41 H14 -6.3879 2.4402 -0.1061 H 1 noname 0.0375 42 H15 -6.7157 4.3196 -2.5497 H 1 noname 0.0233 43 H16 -8.1979 3.6063 -3.2300 H 1 noname 0.0233 44 H17 -6.8696 2.5518 -2.6897 H 1 noname 0.0233 45 H18 3.5368 -0.7612 -2.4623 H 1 noname 0.0266 46 H19 3.7739 -0.9454 -0.7494 H 1 noname 0.0266 47 H20 1.3016 -1.8267 -2.3371 H 1 noname 0.0266 48 H21 1.4794 -2.0649 -0.5975 H 1 noname 0.0266 49 H22 3.3345 -3.2136 -2.7676 H 1 noname 0.0266 50 H23 3.5497 -3.4770 -1.0358 H 1 noname 0.0266 51 H24 1.5011 0.6238 -2.0338 H 1 noname 0.0266 52 H25 1.7051 0.4236 -0.2908 H 1 noname 0.0266 53 H26 5.5699 -2.1479 -2.8928 H 1 noname 0.0266 54 H27 5.8091 -2.3767 -1.1593 H 1 noname 0.0266 55 H28 -0.7251 -0.4432 -1.9129 H 1 noname 0.0266 56 H29 -0.5527 -0.6876 -0.1691 H 1 noname 0.0266 57 H30 5.3678 -4.6003 -3.1981 H 1 noname 0.0266 58 H31 5.5829 -4.8637 -1.4664 H 1 noname 0.0266 59 H32 -0.5056 1.9914 -1.6102 H 1 noname 0.0266 60 H33 -0.3039 1.7908 0.1357 H 1 noname 0.0266 61 H34 7.6032 -3.5346 -3.3234 H 1 noname 0.0266 62 H35 7.8424 -3.7632 -1.5898 H 1 noname 0.0266 63 H36 -2.7296 1.0006 -1.5063 H 1 noname 0.0267 64 H37 -2.5870 0.7126 0.2539 H 1 noname 0.0267 65 H38 -2.3734 3.3725 -1.2343 H 1 noname 0.0290 66 H39 -2.1245 3.2137 0.5481 H 1 noname 0.0290 67 H40 7.4003 -5.9872 -3.6283 H 1 noname 0.0266 68 H41 7.6157 -6.2501 -1.8967 H 1 noname 0.0266 69 H42 -4.5643 2.3034 -1.0170 H 1 noname 0.0573 70 H43 -4.3468 2.1369 0.7330 H 1 noname 0.0573 71 H44 9.6373 -4.9221 -3.7533 H 1 noname 0.0266 72 H45 9.8755 -5.1517 -2.0204 H 1 noname 0.0266 73 H46 9.4362 -7.3756 -4.0592 H 1 noname 0.0264 74 H47 9.6464 -7.6106 -2.3079 H 1 noname 0.0264 75 H48 11.7852 -7.9546 -3.5151 H 1 noname 0.0230 76 H49 11.6719 -6.3092 -4.1847 H 1 noname 0.0230 77 H50 11.8822 -6.5447 -2.4330 H 1 noname 0.0230 @BOND 1 1 21 1 2 1 24 1 3 2 21 2 4 3 4 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 9 1 12 5 10 1 13 5 30 1 14 6 37 1 15 6 38 1 16 6 39 1 17 7 34 1 18 7 35 1 19 7 36 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 21 1 24 9 40 1 25 9 41 1 26 10 42 1 27 10 43 1 28 10 44 1 29 11 12 1 30 11 13 1 31 11 45 1 32 11 46 1 33 12 14 1 34 12 47 1 35 12 48 1 36 13 15 1 37 13 49 1 38 13 50 1 39 14 16 1 40 14 51 1 41 14 52 1 42 15 17 1 43 15 53 1 44 15 54 1 45 16 18 1 46 16 55 1 47 16 56 1 48 17 19 1 49 17 57 1 50 17 58 1 51 18 20 1 52 18 59 1 53 18 60 1 54 19 23 1 55 19 61 1 56 19 62 1 57 20 22 1 58 20 63 1 59 20 64 1 60 22 24 1 61 22 65 1 62 22 66 1 63 23 25 1 64 23 67 1 65 23 68 1 66 24 69 1 67 24 70 1 68 25 26 1 69 25 71 1 70 25 72 1 71 26 27 1 72 26 73 1 73 26 74 1 74 27 75 1 75 27 76 1 76 27 77 1 @SUBSTRUCTURE 1 noname 1