@MOLECULE 101600091 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8216 0.0771 2.8426 O.3 1 noname -0.2324 2 O2 -2.5103 -0.1460 2.6977 O.3 1 noname -0.2322 3 O3 -2.8302 -6.5554 -0.1117 O.3 1 noname -0.3886 4 O4 -4.7558 -1.2740 10.4543 O.3 1 noname -0.2189 5 O5 -6.0102 0.0178 9.1014 O.2 1 noname -0.2559 6 C1 -4.4658 -2.1314 2.0348 C.3 1 noname 0.0006 7 C2 -2.9720 -2.4762 1.8853 C.3 1 noname 0.0121 8 C3 -4.4474 -0.6243 1.7473 C.3 1 noname 0.0994 9 C4 -2.4219 -1.0680 1.5904 C.3 1 noname 0.1022 10 C5 -3.4524 -0.5551 0.6058 C.3 1 noname 0.0070 11 C6 -4.9017 -2.3692 3.4820 C.3 1 noname -0.0289 12 C7 -2.7878 -3.3099 0.7382 C.2 1 noname -0.0727 13 C8 -6.2885 -2.0490 3.6208 C.2 1 noname -0.0882 14 C9 -2.2661 -4.5254 0.8764 C.2 1 noname -0.0666 15 C10 -2.0819 -5.3591 -0.2708 C.3 1 noname 0.0756 16 C11 -6.8866 -2.1812 4.8014 C.2 1 noname -0.0883 17 C12 -6.1428 -2.6435 5.9319 C.3 1 noname -0.0345 18 C13 -2.5622 -4.6196 -1.5211 C.3 1 noname -0.0052 19 C14 -6.1681 -1.5777 7.0294 C.3 1 noname -0.0405 20 C15 -2.3779 -5.4532 -2.6683 C.2 1 noname -0.0867 21 C16 -5.3723 -2.0723 8.2390 C.3 1 noname 0.0337 22 C17 -2.7283 -5.0130 -3.8734 C.2 1 noname -0.0876 23 C18 -5.3964 -1.0554 9.2863 C.2 1 noname 0.1348 24 C19 -3.2892 -3.7060 -4.0220 C.3 1 noname -0.0379 25 C20 -4.6903 -3.8180 -4.6264 C.3 1 noname -0.0619 26 H1 -5.0519 -2.6203 1.2567 H 1 noname 0.0340 27 H2 -2.5043 -2.7941 2.8172 H 1 noname 0.0377 28 H3 -5.4077 -0.2087 1.4732 H 1 noname 0.0641 29 H4 -1.4042 -1.1632 1.2117 H 1 noname 0.0644 30 H5 -3.6792 -1.3345 -0.1217 H 1 noname 0.0322 31 H6 -3.2731 0.4498 0.2235 H 1 noname 0.0322 32 H7 -4.7426 -3.4157 3.7421 H 1 noname 0.0313 33 H8 -4.3143 -1.7361 4.1471 H 1 noname 0.0313 34 H9 -3.0485 -2.9822 -0.1589 H 1 noname 0.0577 35 H10 -6.8034 -1.7290 2.8382 H 1 noname 0.0572 36 H11 -2.0053 -4.8531 1.7734 H 1 noname 0.0599 37 H12 -1.0248 -5.6031 -0.3766 H 1 noname 0.0648 38 H13 -7.8466 -1.9596 4.8975 H 1 noname 0.0572 39 H14 -6.5891 -3.5638 6.3088 H 1 noname 0.0310 40 H15 -5.1117 -2.8348 5.6349 H 1 noname 0.0310 41 H16 -3.6192 -4.3755 -1.4153 H 1 noname 0.0339 42 H17 -1.9878 -3.7013 -1.6433 H 1 noname 0.0339 43 H18 -7.1992 -1.3864 7.3264 H 1 noname 0.0275 44 H19 -5.7218 -0.6575 6.6525 H 1 noname 0.0275 45 H20 -2.5225 -7.0291 0.6892 H 1 noname 0.2108 46 H21 -1.9896 -6.3580 -2.5654 H 1 noname 0.0573 47 H22 -5.8186 -2.9926 8.6158 H 1 noname 0.0372 48 H23 -4.3412 -2.2636 7.9420 H 1 noname 0.0372 49 H24 -2.6007 -5.5901 -4.6676 H 1 noname 0.0572 50 H25 -3.3518 -3.2244 -3.0462 H 1 noname 0.0307 51 H26 -2.6559 -3.1115 -4.6805 H 1 noname 0.0307 52 H27 -5.1178 -2.8217 -4.7397 H 1 noname 0.0233 53 H28 -5.3236 -4.4124 -3.9679 H 1 noname 0.0233 54 H29 -4.6276 -4.2996 -5.6022 H 1 noname 0.0233 55 H30 -4.3864 -0.5196 10.9592 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 8 1 3 2 9 1 4 15 3 1 5 3 45 1 6 4 23 1 7 4 55 1 8 5 23 2 9 6 7 1 10 6 8 1 11 6 11 1 12 6 26 1 13 7 9 1 14 7 12 1 15 7 27 1 16 8 10 1 17 8 28 1 18 9 10 1 19 9 29 1 20 10 30 1 21 10 31 1 22 11 13 1 23 11 32 1 24 11 33 1 25 12 14 2 26 12 34 1 27 13 16 2 28 13 35 1 29 14 15 1 30 14 36 1 31 15 18 1 32 15 37 1 33 16 17 1 34 16 38 1 35 17 19 1 36 17 39 1 37 17 40 1 38 18 20 1 39 18 41 1 40 18 42 1 41 19 21 1 42 19 43 1 43 19 44 1 44 20 22 2 45 20 46 1 46 21 23 1 47 21 47 1 48 21 48 1 49 22 24 1 50 22 49 1 51 24 25 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 @SUBSTRUCTURE 1 noname 1