@MOLECULE DB02031 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.4556 -0.1605 -9.2998 O.2 1 noname -0.2962 2 C1 2.9260 -0.2117 -8.1428 C.2 1 noname 0.0076 3 N1 4.2177 -0.5165 -7.9576 N.3 1 noname -0.0694 4 C2 2.1093 0.0477 -7.0484 C.2 1 noname -0.0447 5 C3 5.1707 -0.1735 -8.9385 C.3 1 noname 0.1007 6 C4 2.6324 -0.0092 -5.7618 C.2 1 noname -0.0197 7 C5 0.7694 0.3639 -7.2405 C.2 1 noname -0.0197 8 C6 6.4946 -0.6100 -8.5045 C.2 1 noname 0.1440 9 C7 5.1738 1.3434 -9.1381 C.3 1 noname -0.0184 10 C8 1.8157 0.2501 -4.6674 C.2 1 noname -0.0536 11 C9 -0.0473 0.6232 -6.1460 C.2 1 noname -0.0536 12 O2 7.1409 -1.4271 -9.1953 O.2 1 noname -0.2494 13 O3 7.0207 -0.1312 -7.3572 O.3 1 noname -0.2138 14 C10 6.2079 1.7156 -10.2025 C.3 1 noname 0.0355 15 C11 0.4758 0.5663 -4.8595 C.2 1 noname -0.0172 16 C12 6.2109 3.1632 -10.3929 C.2 1 noname 0.1348 17 N2 -0.3115 0.8163 -3.8044 N.3 1 noname -0.1414 18 O4 6.9875 3.6827 -11.2233 O.2 1 noname -0.2559 19 O5 5.3751 3.9405 -9.6722 O.3 1 noname -0.2189 20 C13 -1.6164 1.1100 -4.2508 C.3 1 noname 0.0170 21 C14 -2.5195 1.3968 -3.0406 C.3 1 noname 0.0373 22 N3 -2.5382 0.2373 -2.2063 N.3 1 noname -0.1218 23 C15 -3.9165 1.8477 -3.5431 C.3 1 noname 0.0180 24 C16 -3.6032 -0.5941 -2.0325 C.2 1 noname -0.0442 25 N4 -4.9719 0.8922 -3.3299 N.3 1 noname -0.1387 26 C17 -4.8711 -0.2460 -2.5603 C.2 1 noname -0.1157 27 C18 -3.4763 -1.8303 -1.3668 C.2 1 noname 0.0376 28 N5 -5.9526 -1.0683 -2.3452 N.3 1 noname 0.0118 29 O6 -2.2847 -2.2267 -0.8714 O.3 1 noname -0.2515 30 N6 -4.5838 -2.6187 -1.2333 N.2 1 noname -0.1692 31 C19 -5.8210 -2.2654 -1.6972 C.2 1 noname 0.0140 32 N7 -6.8494 -3.0504 -1.5258 N.2 1 noname -0.2283 33 H1 4.4662 -0.9919 -7.1018 H 1 noname 0.1322 34 H2 4.8933 -0.7203 -9.8397 H 1 noname 0.0578 35 H3 3.6831 -0.2572 -5.6111 H 1 noname 0.0631 36 H4 0.3592 0.4085 -8.2493 H 1 noname 0.0631 37 H5 4.1970 1.6097 -9.5417 H 1 noname 0.0293 38 H6 5.5146 1.7834 -8.2009 H 1 noname 0.0293 39 H7 2.2259 0.2055 -3.6585 H 1 noname 0.0639 40 H8 -1.0980 0.8712 -6.2967 H 1 noname 0.0639 41 H9 7.2792 -0.8640 -6.7934 H 1 noname 0.2213 42 H10 7.1921 1.4632 -9.8079 H 1 noname 0.0373 43 H11 5.8744 1.2895 -11.1487 H 1 noname 0.0373 44 H12 0.0174 0.7885 -2.8499 H 1 noname 0.1281 45 H13 5.5308 3.7957 -8.7360 H 1 noname 0.2213 46 H14 -1.5215 2.0280 -4.8308 H 1 noname 0.0448 47 H15 -1.9681 0.1964 -4.7301 H 1 noname 0.0448 48 H16 -2.1269 2.1592 -2.3678 H 1 noname 0.0495 49 H17 -1.7126 -0.0214 -1.6852 H 1 noname 0.1287 50 H18 -4.2105 2.7079 -2.9417 H 1 noname 0.0449 51 H19 -3.8530 1.9369 -4.6276 H 1 noname 0.0449 52 H20 -5.8729 1.0346 -3.7635 H 1 noname 0.1292 53 H21 -6.8659 -0.7861 -2.6711 H 1 noname 0.1383 54 H22 -2.3174 -2.2158 0.0880 H 1 noname 0.2199 55 H23 -7.0153 -3.1770 -0.5377 H 1 noname 0.1904 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 21 20 1 22 21 22 1 23 21 23 1 24 22 24 1 25 23 25 1 26 24 26 2 27 24 27 1 28 25 26 1 29 26 28 1 30 27 29 1 31 27 30 2 32 28 31 1 33 30 31 1 34 31 32 2 35 3 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 17 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 25 52 1 55 28 53 1 56 29 54 1 57 32 55 1 @SUBSTRUCTURE 1 noname 1