@MOLECULE DB06210 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.9828 -1.0323 0.1317 O.2 1 noname -0.2494 2 C1 1.2406 -0.0816 -0.1966 C.2 1 noname 0.1632 3 N1 -0.0736 0.2182 0.2285 N.3 1 noname -0.0788 4 C2 1.5100 1.0676 -1.1645 C.2 1 noname 0.1231 5 N2 -0.5412 1.2574 -0.3030 N.2 1 noname -0.1754 6 C3 -0.7526 -0.5295 1.1090 C.2 1 noname -0.0189 7 N3 2.5597 1.3134 -1.8452 N.2 1 noname -0.2410 8 C4 0.2839 1.7958 -1.1109 C.2 1 noname 0.1051 9 C5 -2.0433 -0.1686 1.4778 C.2 1 noname -0.0251 10 C6 -0.1664 -1.6661 1.6537 C.2 1 noname -0.0285 11 N4 3.5535 0.5514 -1.7632 N.3 1 noname 0.0262 12 C7 0.0154 2.9791 -1.8675 C.3 1 noname -0.0185 13 C8 -2.7477 -0.9442 2.3913 C.2 1 noname -0.0513 14 C9 -0.8708 -2.4417 2.5671 C.2 1 noname -0.0556 15 C10 4.5307 1.0044 -2.5605 C.2 1 noname 0.0047 16 C11 -2.1614 -2.0808 2.9359 C.2 1 noname -0.0527 17 C12 -4.1034 -0.5651 2.7786 C.3 1 noname -0.0008 18 C13 5.7382 0.3203 -2.6374 C.2 1 noname 0.0136 19 C14 4.3367 2.1584 -3.3106 C.2 1 noname -0.0439 20 C15 -2.9013 -2.8955 3.8953 C.3 1 noname -0.0016 21 O2 5.9266 -0.8005 -1.9088 O.3 1 noname -0.2784 22 C16 6.7518 0.7901 -3.4644 C.2 1 noname -0.0140 23 C17 5.3503 2.6283 -4.1377 C.2 1 noname -0.0690 24 C18 7.9593 0.1060 -3.5413 C.2 1 noname -0.0194 25 C19 6.5578 1.9441 -4.2146 C.2 1 noname -0.0601 26 C20 8.9729 0.5758 -4.3683 C.2 1 noname 0.0112 27 C21 8.1533 -1.0480 -2.7911 C.2 1 noname -0.0181 28 C22 10.1804 -0.1083 -4.4452 C.2 1 noname 0.0024 29 C23 9.3608 -1.7322 -2.8680 C.2 1 noname -0.0370 30 C24 11.1940 0.3616 -5.2723 C.2 1 noname 0.0841 31 C25 10.3744 -1.2623 -3.6951 C.2 1 noname -0.0018 32 O3 12.2799 -0.2537 -5.3414 O.2 1 noname -0.2598 33 O4 11.0056 1.4824 -6.0009 O.3 1 noname -0.2191 34 H1 -2.5030 0.7227 1.0508 H 1 noname 0.0643 35 H2 0.8457 -1.9491 1.3645 H 1 noname 0.0640 36 H3 3.5648 -0.2667 -1.1711 H 1 noname 0.1560 37 H4 -0.1731 3.8101 -1.1878 H 1 noname 0.0297 38 H5 0.8753 3.2115 -2.4958 H 1 noname 0.0297 39 H6 -0.8606 2.8177 -2.4958 H 1 noname 0.0297 40 H7 -0.4110 -3.3330 2.9941 H 1 noname 0.0626 41 H8 -4.1781 -0.5442 3.8659 H 1 noname 0.0280 42 H9 -4.3323 0.4231 2.3796 H 1 noname 0.0280 43 H10 -4.8117 -1.2911 2.3796 H 1 noname 0.0280 44 H11 3.3898 2.6949 -3.2503 H 1 noname 0.0640 45 H12 -2.6314 -2.5983 4.9087 H 1 noname 0.0280 46 H13 -3.9713 -2.7498 3.7467 H 1 noname 0.0280 47 H14 -2.6536 -3.9465 3.7467 H 1 noname 0.0280 48 H15 5.8903 -0.5845 -0.9741 H 1 noname 0.2182 49 H16 5.1982 3.5332 -4.7259 H 1 noname 0.0623 50 H17 7.3526 2.3126 -4.8631 H 1 noname 0.0630 51 H18 8.8208 1.4808 -4.9566 H 1 noname 0.0637 52 H19 7.3584 -1.4165 -2.1426 H 1 noname 0.0629 53 H20 9.5129 -2.6371 -2.2798 H 1 noname 0.0623 54 H21 11.3213 -1.7988 -3.7554 H 1 noname 0.0631 55 H22 10.8800 2.2298 -5.4116 H 1 noname 0.2216 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 8 2 9 6 9 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 13 16 2 17 13 17 1 18 14 16 1 19 15 18 2 20 15 19 1 21 16 20 1 22 18 21 1 23 18 22 1 24 19 23 2 25 22 24 1 26 22 25 2 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 1 33 28 31 2 34 29 31 1 35 30 32 2 36 30 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 12 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 23 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 29 53 1 57 31 54 1 58 33 55 1 @SUBSTRUCTURE 1 noname 1