@MOLECULE 91810603 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.1846 3.0824 -4.6079 O.2 1 noname -0.2873 2 O2 2.1778 -1.3926 -2.0098 O.2 1 noname -0.2881 3 O3 3.3999 5.3471 -3.3740 O.3 1 noname -0.2138 4 O4 -1.0763 1.1686 -9.2342 O.3 1 noname -0.2671 5 O5 -2.9475 0.9470 -7.2243 O.3 1 noname -0.2670 6 O6 2.0666 5.2065 -1.4481 O.2 1 noname -0.2493 7 N1 1.9502 0.1032 -3.6908 N.3 1 noname -0.0527 8 N2 3.2214 2.1369 -2.4585 N.3 1 noname -0.0469 9 C1 2.9367 0.7344 -4.5244 C.3 1 noname 0.0953 10 C2 2.9943 0.8815 -1.6676 C.3 1 noname 0.0890 11 C3 2.5981 0.6935 -6.0412 C.3 1 noname -0.0028 12 C4 3.1238 2.0779 -3.8786 C.2 1 noname 0.0581 13 C5 0.5334 0.1444 -3.9336 C.3 1 noname 0.0322 14 C6 2.3495 -0.2252 -2.4490 C.2 1 noname 0.0555 15 C7 3.6644 3.3673 -1.7724 C.3 1 noname 0.1039 16 C8 1.1405 0.7236 -6.3291 C.2 1 noname -0.0473 17 C9 0.1516 0.5272 -5.3037 C.2 1 noname -0.0455 18 C10 5.2142 3.3630 -1.8242 C.3 1 noname -0.0234 19 C11 2.0364 1.0583 -0.4586 C.3 1 noname -0.0405 20 C12 0.7305 0.9317 -7.6795 C.2 1 noname -0.0147 21 C13 -1.2433 0.6232 -5.5714 C.2 1 noname -0.0122 22 C14 5.9968 4.3214 -0.8906 C.3 1 noname -0.0258 23 C15 2.9650 4.7091 -2.1608 C.2 1 noname 0.1441 24 C16 -0.6641 0.9869 -7.9616 C.2 1 noname 0.0273 25 C17 -1.6351 0.8533 -6.9217 C.2 1 noname 0.0281 26 C18 7.4857 4.2587 -0.9212 C.2 1 noname -0.0549 27 C19 8.1445 5.3504 -0.2537 C.2 1 noname -0.0572 28 C20 8.2717 3.2128 -1.5401 C.2 1 noname -0.0572 29 C21 -1.2361 -0.0936 -9.8649 C.3 1 noname 0.0424 30 C22 -3.3622 2.3009 -7.1183 C.3 1 noname 0.0424 31 C23 9.5717 5.4056 -0.1964 C.2 1 noname -0.0605 32 C24 9.7011 3.2613 -1.4850 C.2 1 noname -0.0605 33 C25 10.3267 4.3567 -0.8111 C.2 1 noname -0.0616 34 H1 3.8887 0.1847 -4.4623 H 1 noname 0.0572 35 H2 3.9638 0.5345 -1.2889 H 1 noname 0.0566 36 H3 3.0383 -0.1981 -6.4878 H 1 noname 0.0337 37 H4 3.0997 1.4962 -6.5818 H 1 noname 0.0337 38 H5 0.0624 0.8228 -3.2223 H 1 noname 0.0486 39 H6 0.0574 -0.7913 -3.6404 H 1 noname 0.0486 40 H7 3.3960 3.2964 -0.7100 H 1 noname 0.0581 41 H8 5.5438 3.5083 -2.8529 H 1 noname 0.0291 42 H9 5.5473 2.3611 -1.5533 H 1 noname 0.0291 43 H10 1.9256 0.1057 0.0595 H 1 noname 0.0251 44 H11 1.0620 1.3944 -0.8132 H 1 noname 0.0251 45 H12 2.4490 1.7987 0.2266 H 1 noname 0.0251 46 H13 1.4191 1.0382 -8.4243 H 1 noname 0.0654 47 H14 -1.9342 0.5309 -4.8267 H 1 noname 0.0654 48 H15 5.6487 4.1946 0.1345 H 1 noname 0.0316 49 H16 5.7182 5.3520 -1.1106 H 1 noname 0.0316 50 H17 3.3576 6.3226 -3.4570 H 1 noname 0.2213 51 H18 7.5903 6.0883 0.1806 H 1 noname 0.0625 52 H19 7.8063 2.4401 -2.0163 H 1 noname 0.0625 53 H20 -1.5689 0.0532 -10.8924 H 1 noname 0.0535 54 H21 -1.9783 -0.6793 -9.3226 H 1 noname 0.0535 55 H22 -0.2835 -0.6234 -9.8637 H 1 noname 0.0535 56 H23 -4.4218 2.3765 -7.3626 H 1 noname 0.0535 57 H24 -3.1982 2.6525 -6.0997 H 1 noname 0.0535 58 H25 -2.7850 2.9130 -7.8113 H 1 noname 0.0535 59 H26 10.0432 6.1782 0.2738 H 1 noname 0.0622 60 H27 10.2630 2.5283 -1.9180 H 1 noname 0.0622 61 H28 11.3451 4.3916 -0.7672 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 14 2 3 3 23 1 4 3 50 1 5 4 24 1 6 4 29 1 7 5 25 1 8 5 30 1 9 6 23 2 10 7 9 1 11 7 13 1 12 7 14 1 13 8 10 1 14 8 12 1 15 8 15 1 16 9 11 1 17 9 12 1 18 9 34 1 19 10 14 1 20 10 19 1 21 10 35 1 22 11 16 1 23 11 36 1 24 11 37 1 25 13 17 1 26 13 38 1 27 13 39 1 28 15 18 1 29 15 23 1 30 15 40 1 31 16 17 1 32 16 20 2 33 17 21 2 34 18 22 1 35 18 41 1 36 18 42 1 37 19 43 1 38 19 44 1 39 19 45 1 40 20 24 1 41 20 46 1 42 21 25 1 43 21 47 1 44 22 26 1 45 22 48 1 46 22 49 1 47 24 25 2 48 26 27 2 49 26 28 1 50 27 31 1 51 27 51 1 52 28 32 2 53 28 52 1 54 29 53 1 55 29 54 1 56 29 55 1 57 30 56 1 58 30 57 1 59 30 58 1 60 31 33 2 61 31 59 1 62 32 33 1 63 32 60 1 64 33 61 1 @SUBSTRUCTURE 1 noname 1