@MOLECULE 71199623 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8106 7.8079 5.6117 O.3 1 noname -0.1742 2 O2 0.9261 5.6667 0.7124 O.3 1 noname -0.2748 3 O3 1.3387 -0.0241 -0.2804 O.3 1 noname -0.3728 4 O4 -1.7682 9.6695 7.8373 O.2 1 noname -0.2766 5 O5 -2.1637 6.0889 5.3262 O.2 1 noname -0.2394 6 N1 -3.7011 8.6777 6.6658 N.3 1 noname 0.0575 7 N2 -0.1851 1.5357 -0.1043 N.2 1 noname -0.1968 8 C1 -1.5705 8.5005 5.6312 C.3 1 noname 0.1261 9 C2 -0.0347 8.2517 5.6670 C.3 1 noname -0.0071 10 C3 0.4273 7.5881 4.4203 C.2 1 noname -0.0652 11 C4 -2.2727 9.0519 6.8748 C.2 1 noname 0.0985 12 C5 -2.4952 7.2819 5.4976 C.2 1 noname 0.1724 13 C6 1.1454 3.5674 -0.7488 C.3 1 noname 0.0662 14 C7 0.7034 8.3382 3.2319 C.2 1 noname -0.0471 15 C8 0.3649 6.1630 4.4529 C.2 1 noname -0.0471 16 C9 0.9174 4.2275 0.5954 C.3 1 noname 0.0590 17 C10 0.9609 2.1193 -0.5021 C.2 1 noname 0.0488 18 C11 0.7291 6.2052 1.9857 C.2 1 noname 0.0000 19 C12 0.8414 7.6276 2.0017 C.2 1 noname -0.0292 20 C13 0.4963 5.4745 3.2196 C.2 1 noname -0.0292 21 C14 1.9368 1.1390 -0.6192 C.2 1 noname 0.0468 22 C15 0.0348 0.2158 0.0247 C.2 1 noname 0.0939 23 C16 -0.9237 -0.7703 0.3696 C.2 1 noname -0.0159 24 C17 3.3264 1.3267 -1.0256 C.3 1 noname 0.0506 25 C18 -2.2730 -0.4009 0.7216 C.2 1 noname -0.0171 26 C19 -0.5376 -2.1591 0.3383 C.2 1 noname -0.0171 27 C20 -3.2369 -1.4130 1.0466 C.2 1 noname -0.0477 28 C21 -1.4884 -3.1831 0.6590 C.2 1 noname -0.0477 29 C22 -2.8218 -2.7866 1.0088 C.2 1 noname -0.0410 30 H1 -1.7628 9.1330 4.7740 H 1 noname 0.0510 31 H2 0.2120 7.6259 6.5247 H 1 noname 0.0329 32 H3 0.4167 9.2408 5.7446 H 1 noname 0.0329 33 H4 0.3922 3.9143 -1.4564 H 1 noname 0.0356 34 H5 2.1523 3.8136 -1.0859 H 1 noname 0.0356 35 H6 0.7988 9.3532 3.2638 H 1 noname 0.0626 36 H7 0.2310 5.6587 5.3294 H 1 noname 0.0626 37 H8 0.0064 3.8319 1.0445 H 1 noname 0.0575 38 H9 1.7008 3.8670 1.2620 H 1 noname 0.0575 39 H10 1.0201 8.1357 1.1355 H 1 noname 0.0650 40 H11 0.4266 4.4571 3.1989 H 1 noname 0.0650 41 H12 -4.4443 9.0023 7.1980 H 1 noname 0.1650 42 H13 3.5248 0.7406 -1.9230 H 1 noname 0.0301 43 H14 3.5048 2.3816 -1.2338 H 1 noname 0.0301 44 H15 3.9871 0.9979 -0.2234 H 1 noname 0.0301 45 H16 -2.5427 0.5826 0.7395 H 1 noname 0.0630 46 H17 0.4173 -2.4145 0.0866 H 1 noname 0.0630 47 H18 -4.1931 -1.1626 1.2982 H 1 noname 0.0622 48 H19 -1.2236 -4.1679 0.6391 H 1 noname 0.0622 49 H20 -3.5027 -3.5100 1.2399 H 1 noname 0.0622 @BOND 1 1 6 1 2 1 12 1 3 2 16 1 4 2 18 1 5 3 21 1 6 3 22 1 7 4 11 2 8 5 12 2 9 6 11 1 10 6 41 1 11 7 17 1 12 7 22 2 13 8 9 1 14 8 11 1 15 8 12 1 16 8 30 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 14 2 21 10 15 1 22 13 16 1 23 13 17 1 24 13 33 1 25 13 34 1 26 14 19 1 27 14 35 1 28 15 20 2 29 15 36 1 30 16 37 1 31 16 38 1 32 17 21 2 33 18 19 2 34 18 20 1 35 19 39 1 36 20 40 1 37 21 24 1 38 22 23 1 39 23 25 2 40 23 26 1 41 24 42 1 42 24 43 1 43 24 44 1 44 25 27 1 45 25 45 1 46 26 28 2 47 26 46 1 48 27 29 2 49 27 47 1 50 28 29 1 51 28 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1