@MOLECULE 102117111 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8051 -1.0320 -2.8626 O.3 1 noname -0.3881 2 O2 0.1753 -3.9167 -0.5768 O.2 1 noname -0.2978 3 O3 -4.6131 -1.5065 -2.4718 O.2 1 noname -0.3022 4 C1 -1.4890 -0.6186 0.4691 C.3 1 noname -0.0034 5 C2 -0.3809 -1.7895 0.5118 C.3 1 noname 0.0369 6 C3 -1.5147 -0.3668 2.9671 C.3 1 noname 0.0076 7 C4 -1.4151 0.2397 1.6642 C.2 1 noname -0.0512 8 C5 -0.1840 -2.3956 1.9487 C.3 1 noname -0.0389 9 C6 -0.3515 -1.3919 3.1371 C.3 1 noname -0.0396 10 C7 -1.7289 0.0848 -0.9104 C.3 1 noname -0.0150 11 C8 -1.1932 1.5554 1.7417 C.2 1 noname -0.0532 12 C9 -1.3208 0.7989 3.7778 C.2 1 noname -0.0689 13 C10 1.0193 -1.3011 0.0647 C.3 1 noname -0.0518 14 C11 -0.6822 -3.0288 -0.3798 C.2 1 noname 0.1046 15 C12 -2.9060 -0.9815 3.3055 C.3 1 noname -0.0523 16 C13 -2.0072 -0.8387 -2.1317 C.3 1 noname 0.0830 17 C14 -1.1453 1.8884 3.0287 C.2 1 noname -0.0609 18 C15 -1.0351 2.4481 0.6358 C.3 1 noname -0.0219 19 C16 -2.0141 -3.1065 -0.9759 C.2 1 noname 0.0614 20 C17 -2.5686 -2.1502 -1.7523 C.2 1 noname 0.0629 21 C18 0.4436 2.5260 0.2507 C.3 1 noname -0.0587 22 C19 -1.5339 3.8401 1.0286 C.3 1 noname -0.0587 23 C20 -3.8032 -2.4320 -2.2483 C.2 1 noname 0.1042 24 H1 -2.4569 -1.0936 0.6191 H 1 noname 0.0360 25 H2 -0.8641 -3.2365 2.0847 H 1 noname 0.0277 26 H3 0.8037 -2.8529 2.0079 H 1 noname 0.0277 27 H4 -0.4893 -1.9471 4.0650 H 1 noname 0.0279 28 H5 0.5651 -0.8026 3.1624 H 1 noname 0.0279 29 H6 -2.5361 0.8108 -0.8125 H 1 noname 0.0303 30 H7 -0.8314 0.6469 -1.1683 H 1 noname 0.0303 31 H8 -1.3175 0.7960 4.7678 H 1 noname 0.0585 32 H9 1.7257 -2.1298 0.1128 H 1 noname 0.0241 33 H10 0.9648 -0.9291 -0.9584 H 1 noname 0.0241 34 H11 1.3528 -0.5006 0.7250 H 1 noname 0.0241 35 H12 -2.8791 -1.4127 4.3062 H 1 noname 0.0242 36 H13 -3.6669 -0.2020 3.2662 H 1 noname 0.0242 37 H14 -3.1454 -1.7597 2.5808 H 1 noname 0.0242 38 H15 -2.7027 -0.3149 -2.7874 H 1 noname 0.0653 39 H16 -1.0016 2.8039 3.3769 H 1 noname 0.0622 40 H17 -1.6127 2.0812 -0.2127 H 1 noname 0.0346 41 H18 -2.5495 -3.9199 -0.7977 H 1 noname 0.0665 42 H19 -1.4134 4.5205 0.1857 H 1 noname 0.0236 43 H20 -2.5873 3.7845 1.3030 H 1 noname 0.0236 44 H21 0.5641 3.2064 -0.5923 H 1 noname 0.0236 45 H22 0.7989 1.5343 -0.0292 H 1 noname 0.0236 46 H23 -0.9563 4.2070 1.8771 H 1 noname 0.0236 47 H24 1.0212 2.8929 1.0992 H 1 noname 0.0236 48 H25 -0.9803 -1.6135 -3.6317 H 1 noname 0.2109 49 H26 -4.0683 -3.3985 -2.4379 H 1 noname 0.1095 @BOND 1 16 1 1 2 1 48 1 3 2 14 2 4 3 23 2 5 4 5 1 6 4 7 1 7 4 10 1 8 4 24 1 9 5 8 1 10 5 13 1 11 5 14 1 12 6 7 1 13 6 9 1 14 6 12 1 15 6 15 1 16 7 11 2 17 8 9 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 10 16 1 23 10 29 1 24 10 30 1 25 11 17 1 26 11 18 1 27 12 17 2 28 12 31 1 29 13 32 1 30 13 33 1 31 13 34 1 32 14 19 1 33 15 35 1 34 15 36 1 35 15 37 1 36 16 20 1 37 16 38 1 38 17 39 1 39 18 21 1 40 18 22 1 41 18 40 1 42 19 20 2 43 19 41 1 44 20 23 1 45 21 44 1 46 21 45 1 47 21 47 1 48 22 42 1 49 22 43 1 50 22 46 1 51 23 49 1 @SUBSTRUCTURE 1 noname 1