@MOLECULE 91810696 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 -4.5583 0.6059 0.2164 O.3 1 noname -0.3321 2 O2 -4.3832 -0.6107 2.2094 O.3 1 noname -0.3430 3 O3 -2.1475 -1.4963 -3.9206 O.3 1 noname -0.3926 4 O4 -6.6502 0.1739 -1.4735 O.2 1 noname -0.2770 5 O5 -5.2898 2.9418 1.7049 O.3 1 noname -0.3877 6 O6 -7.4746 -2.0986 1.1438 O.3 1 noname -0.3883 7 O7 3.3064 2.0629 -1.0063 O.2 1 noname -0.3034 8 C1 -3.9136 -1.3115 -1.1873 C.3 1 noname 0.0122 9 C2 -2.6636 -1.5951 -0.2562 C.3 1 noname -0.0268 10 C3 -1.3208 -1.9820 -0.9753 C.3 1 noname -0.0311 11 C4 -4.9322 -0.7577 -0.1107 C.3 1 noname 0.1635 12 C5 -1.0008 -0.7032 -1.8639 C.3 1 noname 0.0005 13 C6 -3.2311 -2.3548 0.9364 C.3 1 noname -0.0195 14 C7 -4.5289 -1.5676 1.1808 C.3 1 noname 0.0980 15 C8 -3.5463 -0.3001 -2.3173 C.3 1 noname -0.0177 16 C9 -2.1355 -0.4757 -2.9289 C.3 1 noname 0.0590 17 C10 0.4965 -0.5640 -2.3615 C.3 1 noname 0.0127 18 C11 -0.1944 -2.3015 0.0588 C.3 1 noname -0.0459 19 C12 -4.4613 -2.5493 -1.9799 C.3 1 noname -0.0560 20 C13 1.2278 -2.1642 -0.4973 C.3 1 noname -0.0304 21 C14 -6.3889 -0.6116 -0.5267 C.2 1 noname 0.1763 22 C15 1.3928 -0.8825 -1.2020 C.2 1 noname -0.0294 23 C16 -4.3433 0.7014 1.6339 C.3 1 noname 0.1850 24 C17 0.8800 -1.4714 -3.5602 C.3 1 noname -0.0519 25 C18 0.6516 0.8275 -2.8603 C.2 1 noname -0.0395 26 C19 -5.3980 1.6448 2.2745 C.3 1 noname 0.1048 27 C20 -7.5848 -1.2223 0.0358 C.3 1 noname 0.1049 28 C21 2.3083 0.0196 -0.7713 C.2 1 noname 0.0214 29 C22 1.5434 1.6873 -2.3555 C.2 1 noname 0.0163 30 C23 2.4069 1.2737 -1.3674 C.2 1 noname 0.0640 31 C24 -5.2445 1.7877 3.8002 C.3 1 noname -0.0248 32 C25 -6.3482 2.6992 4.3406 C.3 1 noname -0.0627 33 H1 -2.3771 -0.6770 0.2727 H 1 noname 0.0313 34 H2 -1.4733 -2.8768 -1.5912 H 1 noname 0.0310 35 H3 -1.0761 0.1566 -1.1776 H 1 noname 0.0344 36 H4 -3.4753 -3.3735 0.6354 H 1 noname 0.0297 37 H5 -2.5645 -2.3877 1.7981 H 1 noname 0.0297 38 H6 -5.2264 -2.3346 1.4877 H 1 noname 0.0640 39 H7 -4.2943 -0.3518 -3.1084 H 1 noname 0.0300 40 H8 -3.5432 0.6822 -1.8449 H 1 noname 0.0300 41 H9 -2.0035 0.4641 -3.4419 H 1 noname 0.0603 42 H10 -0.3357 -3.3089 0.4504 H 1 noname 0.0273 43 H11 -0.2850 -1.5526 0.8455 H 1 noname 0.0273 44 H12 -5.3153 -2.2446 -2.5847 H 1 noname 0.0237 45 H13 -4.7713 -3.3226 -1.2770 H 1 noname 0.0237 46 H14 -3.6778 -2.9409 -2.6287 H 1 noname 0.0237 47 H15 1.4299 -2.9855 -1.1849 H 1 noname 0.0313 48 H16 1.9347 -2.2437 0.3285 H 1 noname 0.0313 49 H17 -3.3362 1.1082 1.7834 H 1 noname 0.0950 50 H18 1.9237 -1.3019 -3.8248 H 1 noname 0.0242 51 H19 0.2455 -1.2332 -4.4138 H 1 noname 0.0242 52 H20 0.7403 -2.5165 -3.2840 H 1 noname 0.0242 53 H21 0.0725 1.1987 -3.5752 H 1 noname 0.0586 54 H22 -2.8659 -1.3191 -4.5631 H 1 noname 0.2104 55 H23 -6.3962 1.2591 2.0607 H 1 noname 0.0653 56 H24 -8.3188 -0.4474 0.2570 H 1 noname 0.0647 57 H25 -8.0589 -1.7596 -0.7855 H 1 noname 0.0647 58 H26 2.9387 -0.1524 -0.0136 H 1 noname 0.0663 59 H27 1.5718 2.6263 -2.6941 H 1 noname 0.0660 60 H28 -5.3233 0.8058 4.2668 H 1 noname 0.0292 61 H29 -4.2709 2.2214 4.0284 H 1 noname 0.0292 62 H30 -5.4462 2.8883 0.7389 H 1 noname 0.2106 63 H31 -8.3655 -2.4196 1.3963 H 1 noname 0.2106 64 H32 -6.2395 2.8004 5.4205 H 1 noname 0.0231 65 H33 -7.3218 2.2656 4.1124 H 1 noname 0.0231 66 H34 -6.2694 3.6811 3.8740 H 1 noname 0.0231 @BOND 1 1 11 1 2 1 23 1 3 2 14 1 4 2 23 1 5 16 3 1 6 3 54 1 7 4 21 2 8 26 5 1 9 5 62 1 10 6 27 1 11 6 63 1 12 7 30 2 13 8 9 1 14 8 11 1 15 8 15 1 16 8 19 1 17 9 10 1 18 9 13 1 19 9 33 1 20 10 12 1 21 10 18 1 22 10 34 1 23 11 14 1 24 11 21 1 25 12 16 1 26 12 17 1 27 12 35 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 41 1 36 17 22 1 37 17 24 1 38 17 25 1 39 18 20 1 40 18 42 1 41 18 43 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 22 1 46 20 47 1 47 20 48 1 48 21 27 1 49 22 28 2 50 23 26 1 51 23 49 1 52 24 50 1 53 24 51 1 54 24 52 1 55 25 29 2 56 25 53 1 57 26 31 1 58 26 55 1 59 27 56 1 60 27 57 1 61 28 30 1 62 28 58 1 63 29 30 1 64 29 59 1 65 31 32 1 66 31 60 1 67 31 61 1 68 32 64 1 69 32 65 1 70 32 66 1 @SUBSTRUCTURE 1 noname 1