@MOLECULE 68792735 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8094 -1.9375 -1.3223 O.3 1 noname -0.2548 2 O2 3.7178 -2.7391 -1.9795 O.3 1 noname -0.3870 3 O3 0.2991 -3.8953 -3.7567 O.2 1 noname -0.2882 4 O4 -2.5808 -0.2773 0.3092 O.3 1 noname -0.2765 5 N1 3.9874 -1.0021 0.5093 N.3 1 noname -0.3001 6 C1 1.6126 -1.8961 -0.9125 C.3 1 noname 0.0636 7 C2 2.9204 -1.5738 -1.7734 C.3 1 noname 0.0937 8 C3 3.7282 -0.5204 -0.8923 C.3 1 noname 0.0432 9 C4 0.4265 -2.6301 -1.6219 C.3 1 noname 0.1351 10 C5 1.9614 -2.6222 0.4514 C.3 1 noname -0.0247 11 C6 0.8756 -0.6196 -0.6263 C.2 1 noname -0.0117 12 C7 2.6287 -1.1471 -3.2492 C.3 1 noname -0.0146 13 C8 2.9614 0.8119 -0.6343 C.3 1 noname 0.0184 14 C9 3.3858 -2.2834 0.9799 C.3 1 noname -0.0006 15 C10 1.4808 0.6287 -0.3996 C.2 1 noname -0.0507 16 C11 1.2750 -1.6298 -3.8650 C.3 1 noname 0.0117 17 C12 0.6275 -2.8473 -3.1598 C.2 1 noname 0.1546 18 C13 -0.4921 -0.7154 -0.8324 C.2 1 noname 0.0308 19 C14 5.4276 -1.0187 0.7604 C.3 1 noname -0.0129 20 C15 0.6840 1.7462 -0.1798 C.2 1 noname -0.0618 21 C16 -1.3610 0.1062 -0.1237 C.2 1 noname 0.0205 22 C17 -0.7820 1.4643 0.1010 C.2 1 noname -0.0238 23 H1 4.6754 -0.2396 -1.3528 H 1 noname 0.0500 24 H2 0.2808 -3.6410 -1.2264 H 1 noname 0.0702 25 H3 1.2209 -2.3545 1.2051 H 1 noname 0.0291 26 H4 1.9314 -3.7028 0.3121 H 1 noname 0.0291 27 H5 2.7007 -0.0628 -3.3349 H 1 noname 0.0301 28 H6 3.4433 -1.5696 -3.8373 H 1 noname 0.0301 29 H7 3.1150 1.4883 -1.4752 H 1 noname 0.0333 30 H8 3.4012 1.3681 0.1936 H 1 noname 0.0333 31 H9 3.3836 -2.3051 2.0697 H 1 noname 0.0430 32 H10 4.0518 -3.0643 0.6129 H 1 noname 0.0430 33 H11 0.5674 -0.8009 -3.8817 H 1 noname 0.0348 34 H12 1.4150 -1.8598 -4.9212 H 1 noname 0.0348 35 H13 3.1924 -3.4139 -2.4581 H 1 noname 0.2109 36 H14 5.6154 -1.3676 1.7758 H 1 noname 0.0394 37 H15 5.8287 -0.0121 0.6421 H 1 noname 0.0394 38 H16 5.9124 -1.6888 0.0505 H 1 noname 0.0394 39 H17 1.0594 2.6942 -0.2053 H 1 noname 0.0626 40 H18 -1.3800 2.2141 0.4482 H 1 noname 0.0651 41 H19 -3.0084 0.4669 0.7822 H 1 noname 0.2183 @BOND 1 1 9 1 2 1 18 1 3 7 2 1 4 2 35 1 5 3 17 2 6 4 21 1 7 4 41 1 8 5 8 1 9 5 14 1 10 5 19 1 11 6 7 1 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 12 1 17 8 13 1 18 8 23 1 19 9 17 1 20 9 24 1 21 10 14 1 22 10 25 1 23 10 26 1 24 11 15 2 25 11 18 1 26 12 16 1 27 12 27 1 28 12 28 1 29 13 15 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 20 1 35 16 17 1 36 16 33 1 37 16 34 1 38 18 21 2 39 19 36 1 40 19 37 1 41 19 38 1 42 20 22 2 43 20 39 1 44 21 22 1 45 22 40 1 @SUBSTRUCTURE 1 noname 1