@MOLECULE 125283 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1951 -0.7814 4.0891 O.3 1 noname -0.2487 2 C1 -4.3201 -0.8176 3.0617 C.2 1 noname 0.0324 3 C2 -6.4920 -0.4797 3.5959 C.3 1 noname 0.0440 4 N1 -3.6581 0.3363 2.6846 N.2 1 noname -0.2277 5 C3 -4.0881 -2.0382 2.3791 C.2 1 noname 0.0027 6 C4 -2.7637 0.4144 1.6308 C.2 1 noname 0.0075 7 C5 -3.1709 -1.9725 1.3113 C.2 1 noname -0.0267 8 C6 -2.5078 -0.7664 0.8801 C.2 1 noname -0.0102 9 N2 -1.6828 -0.7524 -0.2189 N.3 1 noname 0.0060 10 C7 -1.4305 -1.8570 -0.9902 C.2 1 noname 0.0198 11 N3 -2.5351 -2.4417 -1.5604 N.2 1 noname -0.2524 12 C8 -0.1555 -2.4970 -0.9666 C.2 1 noname 0.0001 13 C9 -2.5110 -3.6958 -2.0761 C.2 1 noname -0.0038 14 C10 0.9650 -1.9193 -0.3068 C.2 1 noname 0.0643 15 C11 -0.1173 -3.7966 -1.5431 C.2 1 noname -0.0202 16 C12 -1.2837 -4.3802 -2.0680 C.2 1 noname -0.0190 17 N4 1.0900 -0.5538 -0.2130 N.2 1 noname -0.2499 18 C13 2.0043 -2.7006 0.2692 C.2 1 noname 0.0375 19 N5 -1.1955 -5.5760 -2.6491 N.3 1 noname -0.1372 20 C14 2.1573 0.1048 0.3354 C.2 1 noname 0.0551 21 N6 2.1844 -4.0199 0.3877 N.2 1 noname -0.2203 22 C15 3.0939 -2.0241 0.7928 C.2 1 noname 0.1149 23 C16 -1.4967 -6.5802 -1.7063 C.3 1 noname 0.0252 24 N7 3.1720 -0.6650 0.8255 N.2 1 noname -0.2290 25 C17 2.2077 1.5628 0.3934 C.3 1 noname 0.0663 26 C18 3.3962 -4.1675 0.9562 C.2 1 noname -0.0476 27 N8 3.9582 -2.9658 1.2028 N.3 1 noname 0.0020 28 C19 -1.4001 -7.8905 -2.3431 C.2 1 noname -0.0599 29 C20 -1.6550 -9.0415 -1.6068 C.2 1 noname -0.0435 30 C21 -1.0531 -7.9868 -3.6856 C.2 1 noname -0.0435 31 C22 -1.5630 -10.2890 -2.2131 C.2 1 noname -0.0285 32 C23 -0.9611 -9.2342 -4.2919 C.2 1 noname -0.0285 33 C24 -1.2160 -10.3853 -3.5556 C.2 1 noname 0.0000 34 O2 -1.1267 -11.5968 -4.1444 O.3 1 noname -0.2774 35 C25 0.1979 -12.0911 -4.0116 C.3 1 noname 0.0423 36 H1 -7.1715 -0.3216 4.4333 H 1 noname 0.0535 37 H2 -6.4483 0.4239 2.9878 H 1 noname 0.0535 38 H3 -6.8517 -1.3097 2.9878 H 1 noname 0.0535 39 H4 -4.5835 -2.9683 2.6576 H 1 noname 0.0667 40 H5 -2.2816 1.3649 1.4020 H 1 noname 0.0857 41 H6 -2.9628 -2.9068 0.7897 H 1 noname 0.0641 42 H7 -1.2374 0.1176 -0.4736 H 1 noname 0.1358 43 H8 -3.4278 -4.1298 -2.4753 H 1 noname 0.0856 44 H9 0.8191 -4.3530 -1.5832 H 1 noname 0.0648 45 H10 -0.9472 -5.6982 -3.6205 H 1 noname 0.1285 46 H11 -0.7157 -6.5285 -0.9477 H 1 noname 0.0482 47 H12 -2.5394 -6.4306 -1.4261 H 1 noname 0.0482 48 H13 2.2188 1.8848 1.4347 H 1 noname 0.0312 49 H14 3.1104 1.9153 -0.1055 H 1 noname 0.0312 50 H15 1.3315 1.9768 -0.1055 H 1 noname 0.0312 51 H16 3.8586 -5.1276 1.1853 H 1 noname 0.1013 52 H17 4.8633 -2.8009 1.6195 H 1 noname 0.1552 53 H18 -1.9271 -8.9660 -0.5540 H 1 noname 0.0626 54 H19 -0.8531 -7.0842 -4.2630 H 1 noname 0.0626 55 H20 -1.7630 -11.1916 -1.6357 H 1 noname 0.0650 56 H21 -0.6889 -9.3098 -5.3447 H 1 noname 0.0650 57 H22 0.4468 -12.1840 -2.9545 H 1 noname 0.0535 58 H23 0.2707 -13.0682 -4.4892 H 1 noname 0.0535 59 H24 0.8930 -11.4005 -4.4892 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 26 27 1 32 28 29 2 33 28 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 33 34 1 39 34 35 1 40 3 36 1 41 3 37 1 42 3 38 1 43 5 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 13 43 1 48 15 44 1 49 19 45 1 50 23 46 1 51 23 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 35 57 1 62 35 58 1 63 35 59 1 @SUBSTRUCTURE 1 noname 1