@MOLECULE 69267073 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0274 1.6734 2.5260 O.2 1 noname -0.2874 2 O2 -2.3329 1.5436 -2.3524 O.2 1 noname -0.2881 3 O3 0.6666 4.1622 1.5431 O.3 1 noname -0.2138 4 O4 -0.2946 4.3082 3.5747 O.2 1 noname -0.2493 5 N1 -1.2116 0.3589 -0.5613 N.3 1 noname -0.0536 6 N2 -1.7555 2.6363 1.1301 N.3 1 noname -0.0470 7 C1 0.6165 -1.0787 -0.3074 C.3 1 noname -0.0232 8 C2 0.0867 0.0483 -1.2141 C.3 1 noname 0.0209 9 C3 0.0105 -0.8791 1.0852 C.3 1 noname -0.0242 10 C4 -1.1175 0.1504 0.9103 C.3 1 noname 0.0915 11 C5 2.1542 -0.9572 -0.2881 C.3 1 noname -0.0488 12 C6 1.2152 1.1185 -1.2436 C.3 1 noname -0.0367 13 C7 2.4873 0.4928 -0.6388 C.3 1 noname -0.0515 14 C8 -0.8775 1.5193 1.6226 C.2 1 noname 0.0579 15 C9 -2.0804 1.4323 -1.1332 C.2 1 noname 0.0551 16 C10 -2.6381 2.3991 -0.0419 C.3 1 noname 0.0890 17 C11 -1.7417 3.8919 1.7715 C.3 1 noname 0.1039 18 C12 -3.0025 3.7386 -0.6853 C.3 1 noname -0.0405 19 C13 -2.7901 3.9070 2.8857 C.3 1 noname -0.0234 20 C14 -0.4200 4.1315 2.3436 C.2 1 noname 0.1441 21 C15 -4.1752 3.6559 2.2861 C.3 1 noname -0.0258 22 C16 -5.1756 3.6703 3.3493 C.2 1 noname -0.0549 23 C17 -6.5161 3.4634 3.0451 C.2 1 noname -0.0572 24 C18 -4.7877 3.8909 4.6657 C.2 1 noname -0.0572 25 C19 -7.4686 3.4771 4.0573 C.2 1 noname -0.0605 26 C20 -5.7403 3.9046 5.6779 C.2 1 noname -0.0605 27 C21 -7.0807 3.6977 5.3738 C.2 1 noname -0.0616 28 H1 0.3278 -2.0517 -0.7125 H 1 noname 0.0319 29 H2 -0.0677 -0.2918 -2.2412 H 1 noname 0.0475 30 H3 -0.4090 -1.8214 1.4374 H 1 noname 0.0291 31 H4 0.7327 -0.4872 1.8015 H 1 noname 0.0291 32 H5 -2.0384 -0.3082 1.2933 H 1 noname 0.0569 33 H6 2.5240 -1.1833 0.7120 H 1 noname 0.0270 34 H7 2.5639 -1.6052 -1.0629 H 1 noname 0.0270 35 H8 0.9149 1.9798 -0.6469 H 1 noname 0.0283 36 H9 1.3683 1.4196 -2.2800 H 1 noname 0.0283 37 H10 2.7617 1.0321 0.2678 H 1 noname 0.0267 38 H11 3.3182 0.4929 -1.3444 H 1 noname 0.0267 39 H12 -3.5245 1.9060 0.3572 H 1 noname 0.0566 40 H13 -1.9707 4.6728 1.0464 H 1 noname 0.0581 41 H14 -3.6498 3.5646 -1.5449 H 1 noname 0.0251 42 H15 -3.5238 4.3611 0.0420 H 1 noname 0.0251 43 H16 -2.0937 4.2442 -1.0113 H 1 noname 0.0251 44 H17 -2.7794 4.8776 3.3815 H 1 noname 0.0291 45 H18 -2.5611 3.1260 3.6107 H 1 noname 0.0291 46 H19 -4.4042 4.4368 1.5610 H 1 noname 0.0316 47 H20 -4.1859 2.6852 1.7902 H 1 noname 0.0316 48 H21 1.4357 4.7206 1.7822 H 1 noname 0.2213 49 H22 -6.8007 3.3015 2.0791 H 1 noname 0.0625 50 H23 -3.8041 4.0427 4.8889 H 1 noname 0.0625 51 H24 -8.4522 3.3253 3.8341 H 1 noname 0.0622 52 H25 -5.4556 4.0665 6.6439 H 1 noname 0.0622 53 H26 -7.7797 3.7078 6.1166 H 1 noname 0.0622 @BOND 1 1 14 2 2 2 15 2 3 3 20 1 4 3 48 1 5 4 20 2 6 5 8 1 7 5 10 1 8 5 15 1 9 6 14 1 10 6 16 1 11 6 17 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 28 1 16 8 12 1 17 8 29 1 18 9 10 1 19 9 30 1 20 9 31 1 21 10 14 1 22 10 32 1 23 11 13 1 24 11 33 1 25 11 34 1 26 12 13 1 27 12 35 1 28 12 36 1 29 13 37 1 30 13 38 1 31 15 16 1 32 16 18 1 33 16 39 1 34 17 19 1 35 17 20 1 36 17 40 1 37 18 41 1 38 18 42 1 39 18 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 21 22 1 44 21 46 1 45 21 47 1 46 22 23 2 47 22 24 1 48 23 25 1 49 23 49 1 50 24 26 2 51 24 50 1 52 25 27 2 53 25 51 1 54 26 27 1 55 26 52 1 56 27 53 1 @SUBSTRUCTURE 1 noname 1