@MOLECULE DB00913 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3241 -5.1510 0.1784 O.2 1 noname -0.2503 2 C1 -2.7669 -4.5164 -0.7537 C.2 1 noname 0.1454 3 O2 -2.7224 -5.2598 -1.9075 O.3 1 noname -0.2043 4 C2 -2.1460 -3.1494 -0.5222 C.3 1 noname 0.0836 5 C3 -3.4983 -4.9857 -3.0907 C.3 1 noname 0.0536 6 C4 -1.5245 -2.5449 -1.7900 C.2 1 noname -0.0480 7 C5 -0.9989 -3.3626 0.5691 C.3 1 noname -0.0211 8 C6 -3.4059 -2.3217 0.0019 C.3 1 noname -0.0211 9 C7 -3.1782 -6.0286 -4.1635 C.3 1 noname -0.0409 10 C8 -0.4986 -3.2717 -2.4987 C.2 1 noname -0.0527 11 C9 -1.9285 -1.2487 -2.3085 C.2 1 noname -0.0527 12 C10 -1.4154 -3.0231 2.0272 C.3 1 noname -0.0004 13 C11 -3.0904 -1.3118 1.1407 C.3 1 noname -0.0004 14 C12 -0.0224 -2.8193 -3.7610 C.2 1 noname -0.0594 15 C13 -1.4233 -0.7353 -3.5337 C.2 1 noname -0.0594 16 N1 -2.0059 -1.6474 2.1175 N.3 1 noname -0.3028 17 C14 -0.4993 -1.5543 -4.2485 C.2 1 noname -0.0613 18 C15 -2.7506 -1.5399 3.3860 C.3 1 noname 0.0023 19 C16 -1.9837 -1.5121 4.7353 C.3 1 noname 0.0083 20 C17 -2.7637 -1.5656 5.9902 C.2 1 noname -0.0886 21 C18 -1.9604 -1.6910 7.1577 C.2 1 noname -0.0660 22 C19 -4.2101 -1.4791 6.0838 C.2 1 noname -0.0660 23 C20 -2.5848 -1.6944 8.4450 C.2 1 noname -0.0719 24 C21 -4.8332 -1.4800 7.3597 C.2 1 noname -0.0719 25 C22 -4.0002 -1.5718 8.5232 C.2 1 noname -0.0424 26 N2 -4.5803 -1.5230 9.7328 N.3 1 noname -0.1569 27 H1 -4.5400 -5.1176 -2.7982 H 1 noname 0.0570 28 H2 -3.1525 -4.0177 -3.4533 H 1 noname 0.0570 29 H3 -0.7826 -4.4309 0.5774 H 1 noname 0.0294 30 H4 -0.2117 -2.6490 0.3255 H 1 noname 0.0294 31 H5 -3.7377 -1.7101 -0.8372 H 1 noname 0.0294 32 H6 -4.0838 -3.0500 0.4469 H 1 noname 0.0294 33 H7 -2.8907 -6.9651 -3.6855 H 1 noname 0.0254 34 H8 -4.0587 -6.1930 -4.7846 H 1 noname 0.0254 35 H9 -2.3571 -5.6706 -4.7846 H 1 noname 0.0254 36 H10 -0.0749 -4.1808 -2.0720 H 1 noname 0.0625 37 H11 -2.6402 -0.6359 -1.7553 H 1 noname 0.0625 38 H12 -2.2188 -3.7083 2.2975 H 1 noname 0.0431 39 H13 -0.5020 -2.9926 2.6213 H 1 noname 0.0431 40 H14 -2.7271 -0.4129 0.6426 H 1 noname 0.0431 41 H15 -3.9917 -1.2694 1.7524 H 1 noname 0.0431 42 H16 0.6831 -3.4207 -4.3343 H 1 noname 0.0622 43 H17 -1.7303 0.2413 -3.9080 H 1 noname 0.0622 44 H18 -0.1405 -1.1963 -5.2135 H 1 noname 0.0622 45 H19 -3.2418 -0.5699 3.3078 H 1 noname 0.0434 46 H20 -3.3463 -2.4524 3.4060 H 1 noname 0.0434 47 H21 -1.3904 -2.4261 4.7595 H 1 noname 0.0329 48 H22 -1.4905 -0.5410 4.7776 H 1 noname 0.0329 49 H23 -0.8781 -1.7835 7.0670 H 1 noname 0.0626 50 H24 -4.8318 -1.4132 5.1909 H 1 noname 0.0626 51 H25 -1.9904 -1.7892 9.3537 H 1 noname 0.0639 52 H26 -5.9179 -1.4123 7.4433 H 1 noname 0.0639 53 H27 -4.0099 -1.5046 10.5661 H 1 noname 0.1242 54 H28 -5.5872 -1.5046 9.8096 H 1 noname 0.1242 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 10 14 1 14 11 15 2 15 12 16 1 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 18 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 5 27 1 30 5 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 15 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 21 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 26 53 1 56 26 54 1 @SUBSTRUCTURE 1 noname 1