@MOLECULE DB04898 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4883 -1.1910 1.7441 O.2 1 noname -0.2904 2 C1 -4.1998 -0.4938 0.7476 C.2 1 noname 0.0474 3 N1 -3.0200 0.3566 0.5881 N.3 1 noname -0.0715 4 C2 -5.0173 -0.3627 -0.5512 C.3 1 noname 0.0918 5 C3 -2.2239 0.3429 1.8135 C.3 1 noname 0.0278 6 N2 -6.3165 -1.0343 -0.7196 N.3 1 noname -0.0560 7 C4 -5.8071 0.9605 -0.6459 C.3 1 noname -0.0152 8 C5 -1.1105 1.2724 1.6062 C.2 1 noname -0.0393 9 C6 -6.7541 -2.3972 -0.3415 C.2 1 noname 0.0541 10 C7 -7.1273 0.1675 -0.5580 C.3 1 noname 0.0087 11 C8 0.0821 0.8011 0.9631 C.2 1 noname -0.0421 12 C9 -1.2697 2.6380 2.0135 C.2 1 noname -0.0421 13 O2 -7.8315 -2.6325 0.2470 O.2 1 noname -0.2884 14 C10 -5.7402 -3.5120 -0.7488 C.3 1 noname 0.0849 15 C11 1.1407 1.7248 0.7069 C.2 1 noname -0.0285 16 C12 -0.2128 3.5638 1.7577 C.2 1 noname -0.0285 17 N3 -5.5480 -3.3956 -2.1985 N.3 1 noname -0.2970 18 C13 -6.2640 -4.8949 -0.2424 C.3 1 noname -0.0174 19 C14 0.9736 3.0922 1.1047 C.2 1 noname -0.0223 20 C15 -6.8295 -3.5841 -2.8766 C.3 1 noname 0.0832 21 C16 -5.5433 -6.1173 -0.9338 C.3 1 noname -0.0485 22 C17 -6.2523 -4.9851 1.3326 C.3 1 noname -0.0485 23 C18 1.9774 3.9747 0.8532 C.2 1 noname -0.0366 24 C19 -6.6383 -3.4683 -4.3194 C.2 1 noname 0.1472 25 C20 -5.1314 -7.3448 -0.0785 C.3 1 noname -0.0529 26 C21 -5.0277 -5.6813 2.0058 C.3 1 noname -0.0529 27 N4 1.8535 5.1962 1.1970 N.2 1 noname -0.2077 28 N5 3.0718 3.5696 0.2579 N.3 1 noname -0.1221 29 O3 -7.2479 -2.5862 -4.9619 O.2 1 noname -0.2490 30 O4 -5.8031 -4.3138 -4.9596 O.3 1 noname -0.2033 31 C22 -4.6663 -7.0875 1.4031 C.3 1 noname -0.0533 32 O5 2.7872 6.0169 0.9632 O.3 1 noname -0.2048 33 C23 -5.6171 -4.2012 -6.3629 C.3 1 noname 0.0536 34 C24 -4.6289 -5.2701 -6.8338 C.3 1 noname -0.0409 35 H1 -2.7889 0.8769 -0.2461 H 1 noname 0.1314 36 H2 -4.2117 -0.6925 -1.2073 H 1 noname 0.0569 37 H3 -2.8463 0.7527 2.6089 H 1 noname 0.0483 38 H4 -1.7996 -0.6562 1.9133 H 1 noname 0.0483 39 H5 -5.6588 1.5644 0.2493 H 1 noname 0.0301 40 H6 -5.6914 1.4103 -1.6320 H 1 noname 0.0301 41 H7 -7.7572 0.3291 -1.4327 H 1 noname 0.0436 42 H8 -7.5608 0.2098 0.4412 H 1 noname 0.0436 43 H9 0.1825 -0.2448 0.6731 H 1 noname 0.0626 44 H10 -2.1819 2.9678 2.5107 H 1 noname 0.0626 45 H11 -4.7331 -3.3984 -0.3476 H 1 noname 0.0565 46 H12 2.0567 1.3933 0.2180 H 1 noname 0.0630 47 H13 -0.3094 4.6081 2.0547 H 1 noname 0.0630 48 H14 -4.6679 -3.2136 -2.6594 H 1 noname 0.1235 49 H15 -7.3064 -4.9531 -0.5555 H 1 noname 0.0323 50 H16 -7.1409 -4.6104 -2.6823 H 1 noname 0.0536 51 H17 -7.4696 -2.7543 -2.5769 H 1 noname 0.0536 52 H18 -6.2753 -6.5146 -1.6369 H 1 noname 0.0270 53 H19 -4.5979 -5.7166 -1.2995 H 1 noname 0.0270 54 H20 -6.2107 -3.9524 1.6787 H 1 noname 0.0270 55 H21 -7.1057 -5.6123 1.5902 H 1 noname 0.0270 56 H22 -6.0410 -7.9395 0.0058 H 1 noname 0.0267 57 H23 -4.2579 -7.7537 -0.5862 H 1 noname 0.0267 58 H24 -4.1731 -5.0386 1.7945 H 1 noname 0.0267 59 H25 -5.3275 -5.8678 3.0370 H 1 noname 0.0267 60 H26 3.1900 2.5932 0.0283 H 1 noname 0.1258 61 H27 3.7972 4.2338 0.0283 H 1 noname 0.1258 62 H28 -5.2147 -7.8097 2.0079 H 1 noname 0.0266 63 H29 -3.5771 -7.1169 1.3735 H 1 noname 0.0266 64 H30 3.1490 6.3350 1.7935 H 1 noname 0.2482 65 H31 -6.5891 -4.4224 -6.8037 H 1 noname 0.0570 66 H32 -5.1578 -3.2249 -6.5179 H 1 noname 0.0570 67 H33 -4.1795 -5.7562 -5.9679 H 1 noname 0.0254 68 H34 -5.1550 -6.0120 -7.4345 H 1 noname 0.0254 69 H35 -3.8481 -4.8036 -7.4345 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 2 14 9 14 1 15 11 15 1 16 12 16 2 17 14 17 1 18 14 18 1 19 15 19 2 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 2 31 24 30 1 32 25 31 1 33 26 31 1 34 27 32 1 35 30 33 1 36 33 34 1 37 3 35 1 38 4 36 1 39 5 37 1 40 5 38 1 41 7 39 1 42 7 40 1 43 10 41 1 44 10 42 1 45 11 43 1 46 12 44 1 47 14 45 1 48 15 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 20 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 22 54 1 57 22 55 1 58 25 56 1 59 25 57 1 60 26 58 1 61 26 59 1 62 28 60 1 63 28 61 1 64 31 62 1 65 31 63 1 66 32 64 1 67 33 65 1 68 33 66 1 69 34 67 1 70 34 68 1 71 34 69 1 @SUBSTRUCTURE 1 noname 1