@MOLECULE DB02855 58 58 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1590 0.1640 -4.6632 O.2 1 noname -0.2493 2 C1 -1.5562 1.0070 -3.8359 C.2 1 noname 0.1441 3 O2 -1.9128 2.2237 -4.2740 O.3 1 noname -0.2138 4 C2 -1.5297 0.6294 -2.4199 C.3 1 noname 0.1028 5 N1 -0.5831 1.2048 -1.5120 N.3 1 noname -0.0552 6 C3 -2.8785 0.8713 -1.7269 C.3 1 noname -0.0263 7 C4 0.6749 1.7754 -1.7364 C.2 1 noname 0.0546 8 C5 -1.0738 1.0125 -0.1788 C.3 1 noname 0.0068 9 C6 -2.5953 1.1140 -0.2562 C.3 1 noname -0.0379 10 O3 1.2767 2.3386 -0.7992 O.2 1 noname -0.2882 11 C7 1.4865 1.7141 -2.9695 C.3 1 noname 0.0905 12 N2 1.0388 2.5778 -4.0695 N.3 1 noname -0.0710 13 C8 2.9461 2.0288 -2.6356 C.3 1 noname -0.0201 14 C9 1.2583 2.2126 -5.3400 C.2 1 noname 0.0420 15 C10 3.7865 1.9653 -3.9125 C.3 1 noname -0.0516 16 C11 3.4711 1.0041 -1.6280 C.3 1 noname -0.0605 17 O4 0.8773 2.9478 -6.2764 O.2 1 noname -0.2952 18 C12 1.9426 0.9561 -5.6305 C.3 1 noname 0.0558 19 C13 5.2461 2.2800 -3.5786 C.3 1 noname -0.0650 20 C14 1.0241 0.0546 -6.4579 C.3 1 noname 0.1354 21 O5 1.6897 -1.1675 -6.7405 O.3 1 noname -0.3832 22 C15 0.6839 0.7243 -7.7099 C.2 1 noname 0.0519 23 O6 -0.5108 0.9715 -7.9819 O.2 1 noname -0.2867 24 N3 1.6525 1.0739 -8.5674 N.3 1 noname -0.0709 25 C16 1.3240 1.7206 -9.7765 C.3 1 noname 0.0025 26 C17 2.6031 2.0071 -10.5655 C.3 1 noname -0.0430 27 C18 2.2466 2.7089 -11.8775 C.3 1 noname -0.0642 28 H1 -2.0810 2.7976 -3.5231 H 1 noname 0.2213 29 H2 -1.1655 -0.3859 -2.5772 H 1 noname 0.0580 30 H3 -3.2908 1.7966 -2.1294 H 1 noname 0.0288 31 H4 -3.4501 -0.0544 -1.7933 H 1 noname 0.0288 32 H5 -0.8109 -0.0076 0.1011 H 1 noname 0.0436 33 H6 -0.7024 1.8518 0.4091 H 1 noname 0.0436 34 H7 -2.8810 2.1395 -0.0220 H 1 noname 0.0280 35 H8 -3.0216 0.2864 0.3108 H 1 noname 0.0280 36 H9 1.3235 0.7055 -3.3494 H 1 noname 0.0569 37 H10 0.5604 3.4589 -3.9474 H 1 noname 0.1318 38 H11 3.0131 3.0282 -2.2058 H 1 noname 0.0321 39 H12 3.7583 0.9314 -4.2567 H 1 noname 0.0267 40 H13 3.4327 2.7658 -4.5622 H 1 noname 0.0267 41 H14 3.2872 1.3630 -0.6154 H 1 noname 0.0234 42 H15 2.9580 0.0537 -1.7754 H 1 noname 0.0234 43 H16 4.5421 0.8654 -1.7754 H 1 noname 0.0234 44 H17 2.7970 1.2174 -6.2550 H 1 noname 0.0393 45 H18 2.0998 0.4706 -4.6673 H 1 noname 0.0393 46 H19 5.3734 2.3074 -2.4964 H 1 noname 0.0230 47 H20 5.8899 1.5083 -4.0008 H 1 noname 0.0230 48 H21 5.5147 3.2483 -4.0008 H 1 noname 0.0230 49 H22 0.1035 -0.2037 -5.9346 H 1 noname 0.0703 50 H23 1.9258 -1.6011 -5.9172 H 1 noname 0.2111 51 H24 2.6043 0.8558 -8.3094 H 1 noname 0.1310 52 H25 0.7325 0.9980 -10.3387 H 1 noname 0.0432 53 H26 0.8847 2.6742 -9.4835 H 1 noname 0.0432 54 H27 3.1838 2.7171 -9.9766 H 1 noname 0.0277 55 H28 3.0316 1.0409 -10.8319 H 1 noname 0.0277 56 H29 2.0384 1.9624 -12.6440 H 1 noname 0.0231 57 H30 1.3649 3.3322 -11.7283 H 1 noname 0.0231 58 H31 3.0826 3.3322 -12.1950 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 9 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 18 20 1 21 20 21 1 22 20 22 1 23 22 23 2 24 22 24 1 25 24 25 1 26 25 26 1 27 26 27 1 28 3 28 1 29 4 29 1 30 6 30 1 31 6 31 1 32 8 32 1 33 8 33 1 34 9 34 1 35 9 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 16 43 1 44 18 44 1 45 18 45 1 46 19 46 1 47 19 47 1 48 19 48 1 49 20 49 1 50 21 50 1 51 24 51 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 27 56 1 57 27 57 1 58 27 58 1 @SUBSTRUCTURE 1 noname 1