@MOLECULE 86278174 64 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7596 -5.0462 1.5412 O.3 1 noname -0.1972 2 O2 -3.9188 -3.3523 2.9061 O.3 1 noname -0.2022 3 O3 -3.6632 -3.4718 -0.7621 O.3 1 noname -0.2018 4 O4 -4.8692 -1.9883 0.4671 O.2 1 noname -0.2518 5 O5 -0.2854 -4.8301 -0.0780 O.2 1 noname -0.2464 6 O6 -3.1293 -1.7338 4.2691 O.2 1 noname -0.2537 7 O7 -1.2435 0.0187 0.2563 O.2 1 noname -0.2927 8 O8 2.1346 -2.1917 -0.8443 O.3 1 noname -0.2712 9 O9 6.7565 -1.6182 -0.8384 O.2 1 noname -0.2823 10 N1 -0.4185 -2.0949 0.3532 N.3 1 noname -0.0651 11 N2 4.5643 -1.1150 -0.8186 N.3 1 noname -0.1342 12 C1 -5.1519 -4.2985 0.9954 C.3 1 noname 0.0742 13 C2 -4.1982 -4.6150 2.2256 C.3 1 noname 0.1059 14 C3 -3.0391 -5.6138 1.8103 C.3 1 noname 0.0921 15 C4 -6.6585 -4.1134 1.3408 C.3 1 noname -0.0413 16 C5 -2.4719 -2.6979 -0.9887 C.3 1 noname 0.0898 17 C6 -1.6028 -2.8685 0.2912 C.3 1 noname 0.1272 18 C7 -4.5951 -3.1815 0.1943 C.2 1 noname 0.1444 19 C8 -2.8117 -6.8387 2.7517 C.3 1 noname -0.0354 20 C9 -1.2647 -4.3147 0.5038 C.2 1 noname 0.1521 21 C10 -7.2624 -5.4080 1.9394 C.3 1 noname -0.0645 22 C11 -1.7833 -3.1613 -2.2943 C.3 1 noname -0.0359 23 C12 -2.9804 -2.8990 3.8298 C.2 1 noname 0.1418 24 C13 -1.8367 -3.6777 4.3250 C.3 1 noname 0.0334 25 C14 -0.2510 -0.7471 0.2526 C.2 1 noname 0.0257 26 C15 -0.4834 -3.3281 3.6926 C.3 1 noname -0.0468 27 C16 1.0779 -0.2068 0.1678 C.2 1 noname 0.0187 28 C17 0.6047 -4.3151 4.1494 C.3 1 noname -0.0649 29 C18 2.1996 -0.9312 -0.3319 C.2 1 noname 0.0561 30 C19 1.3306 1.1757 0.5744 C.2 1 noname -0.0143 31 C20 3.5018 -0.3693 -0.3866 C.2 1 noname 0.0162 32 C21 2.5961 1.8717 0.5219 C.2 1 noname -0.0534 33 C22 3.6354 1.0201 0.0255 C.2 1 noname -0.0154 34 C23 5.8279 -0.9224 -0.3914 C.2 1 noname 0.1221 35 H1 -5.1719 -5.1553 0.3172 H 1 noname 0.0437 36 H2 -4.7531 -5.1496 2.9885 H 1 noname 0.0645 37 H3 -3.3291 -6.1049 0.8703 H 1 noname 0.0634 38 H4 -7.2105 -3.8844 0.4188 H 1 noname 0.0273 39 H5 -6.7947 -3.2802 2.0342 H 1 noname 0.0273 40 H6 -2.7304 -1.6425 -1.1171 H 1 noname 0.0629 41 H7 -2.1832 -2.5131 1.1480 H 1 noname 0.0606 42 H8 -3.7696 -7.3234 2.9600 H 1 noname 0.0258 43 H9 -2.3423 -6.6181 3.7167 H 1 noname 0.0258 44 H10 -2.1309 -7.5288 2.2403 H 1 noname 0.0258 45 H11 -8.3199 -5.2730 2.1442 H 1 noname 0.0231 46 H12 -7.1229 -6.2416 1.2449 H 1 noname 0.0231 47 H13 -6.8000 -5.6710 2.8857 H 1 noname 0.0231 48 H14 -0.8720 -2.5851 -2.4706 H 1 noname 0.0258 49 H15 -2.4631 -3.0077 -3.1296 H 1 noname 0.0258 50 H16 -1.5310 -4.2212 -2.2502 H 1 noname 0.0258 51 H17 0.3768 -2.5996 0.5558 H 1 noname 0.1323 52 H18 -2.0498 -4.6970 4.1019 H 1 noname 0.0372 53 H19 -1.7427 -3.5836 5.4067 H 1 noname 0.0372 54 H20 -0.4933 -3.3745 2.6239 H 1 noname 0.0269 55 H21 -0.2005 -2.2792 3.9154 H 1 noname 0.0269 56 H22 1.5586 -4.0547 3.6969 H 1 noname 0.0230 57 H23 0.3448 -5.3442 3.8679 H 1 noname 0.0230 58 H24 0.6817 -4.2544 5.2375 H 1 noname 0.0230 59 H25 0.5584 1.7370 0.9288 H 1 noname 0.0631 60 H26 2.7479 2.8407 0.7977 H 1 noname 0.0623 61 H27 4.5545 1.4546 -0.0530 H 1 noname 0.0640 62 H28 1.4751 -2.6812 -0.3581 H 1 noname 0.2182 63 H29 4.3825 -1.8462 -1.4350 H 1 noname 0.1369 64 H30 6.0467 -0.2120 0.3173 H 1 noname 0.1234 @BOND 1 1 14 1 2 1 20 1 3 13 2 1 4 2 23 1 5 3 16 1 6 3 18 1 7 4 18 2 8 5 20 2 9 6 23 2 10 7 25 2 11 8 29 1 12 8 62 1 13 9 34 2 14 17 10 1 15 10 25 1 16 10 51 1 17 11 31 1 18 11 34 1 19 11 63 1 20 12 13 1 21 12 15 1 22 12 18 1 23 12 35 1 24 13 14 1 25 13 36 1 26 14 19 1 27 14 37 1 28 15 21 1 29 15 38 1 30 15 39 1 31 16 17 1 32 16 22 1 33 16 40 1 34 17 20 1 35 17 41 1 36 19 42 1 37 19 43 1 38 19 44 1 39 21 45 1 40 21 46 1 41 21 47 1 42 22 48 1 43 22 49 1 44 22 50 1 45 23 24 1 46 24 26 1 47 24 52 1 48 24 53 1 49 25 27 1 50 26 28 1 51 26 54 1 52 26 55 1 53 27 29 2 54 27 30 1 55 28 56 1 56 28 57 1 57 28 58 1 58 29 31 1 59 30 32 2 60 30 59 1 61 31 33 2 62 32 33 1 63 32 60 1 64 33 61 1 65 34 64 1 @SUBSTRUCTURE 1 noname 1