@MOLECULE 76969696 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0527 3.2736 -0.0061 O.3 1 noname -0.3879 2 O2 -4.0235 -2.6118 0.1053 O.3 1 noname -0.2628 3 O3 -4.5082 1.2629 2.6744 O.3 1 noname -0.2433 4 O4 -5.4136 -0.8321 1.9497 O.3 1 noname -0.2353 5 N1 -0.2268 -1.1767 -1.4439 N.3 1 noname -0.2946 6 C1 -0.3542 0.7863 -0.0987 C.3 1 noname 0.0521 7 C2 -0.3069 0.3158 -1.5892 C.3 1 noname 0.0260 8 C3 0.7371 -0.1436 0.5249 C.3 1 noname -0.0263 9 C4 0.7819 -1.3958 -0.3706 C.3 1 noname -0.0001 10 C5 0.0396 2.3306 0.0772 C.3 1 noname 0.0834 11 C6 -1.7165 0.3186 0.4392 C.2 1 noname -0.0330 12 C7 0.8245 0.9442 -2.4635 C.3 1 noname -0.0182 13 C8 -1.5374 -1.7721 -1.0169 C.3 1 noname 0.0267 14 C9 -2.2568 -0.9345 -0.0111 C.2 1 noname -0.0144 15 C10 0.8375 2.9175 -0.9805 C.2 1 noname -0.0679 16 C11 1.1375 2.3144 -2.1392 C.2 1 noname -0.0755 17 C12 -2.4532 1.0448 1.4138 C.2 1 noname -0.0229 18 C13 -3.4984 -1.4234 0.4957 C.2 1 noname 0.0466 19 C14 -3.7089 0.6054 1.8104 C.2 1 noname 0.0403 20 C15 -4.2214 -0.6030 1.3794 C.2 1 noname 0.0544 21 C16 -5.4905 0.2530 2.8979 C.3 1 noname 0.1588 22 C17 -3.6000 -3.6823 0.9627 C.3 1 noname 0.0424 23 H1 -1.2383 0.6081 -2.0884 H 1 noname 0.0480 24 H2 0.5081 -0.4182 1.5610 H 1 noname 0.0290 25 H3 1.7251 0.3218 0.5100 H 1 noname 0.0290 26 H4 0.6115 -2.2945 0.2317 H 1 noname 0.0431 27 H5 1.7590 -1.5156 -0.8329 H 1 noname 0.0431 28 H6 0.5849 2.4686 1.0333 H 1 noname 0.0655 29 H7 0.5093 0.8985 -3.5110 H 1 noname 0.0326 30 H8 1.7543 0.3802 -2.3853 H 1 noname 0.0326 31 H9 -2.1660 -1.9151 -1.8921 H 1 noname 0.0482 32 H10 -1.3849 -2.7717 -0.6007 H 1 noname 0.0482 33 H11 1.1171 3.8629 -0.8694 H 1 noname 0.0599 34 H12 1.6249 2.8557 -2.8130 H 1 noname 0.0574 35 H13 -2.1000 1.9082 1.8395 H 1 noname 0.0654 36 H14 -1.5533 3.2527 0.8169 H 1 noname 0.2109 37 H15 -6.4846 0.6984 2.8605 H 1 noname 0.0892 38 H16 -5.2765 -0.1757 3.8769 H 1 noname 0.0892 39 H17 -4.0402 -4.6186 0.6195 H 1 noname 0.0535 40 H18 -3.9251 -3.4807 1.9834 H 1 noname 0.0535 41 H19 -2.5132 -3.7607 0.9363 H 1 noname 0.0535 @BOND 1 10 1 1 2 1 36 1 3 2 18 1 4 2 22 1 5 3 19 1 6 3 21 1 7 4 20 1 8 4 21 1 9 5 7 1 10 5 9 1 11 5 13 1 12 6 7 1 13 6 8 1 14 6 10 1 15 6 11 1 16 7 12 1 17 7 23 1 18 8 9 1 19 8 24 1 20 8 25 1 21 9 26 1 22 9 27 1 23 10 15 1 24 10 28 1 25 11 14 1 26 11 17 2 27 12 16 1 28 12 29 1 29 12 30 1 30 13 14 1 31 13 31 1 32 13 32 1 33 14 18 2 34 15 16 2 35 15 33 1 36 16 34 1 37 17 19 1 38 17 35 1 39 18 20 1 40 19 20 2 41 21 37 1 42 21 38 1 43 22 39 1 44 22 40 1 45 22 41 1 @SUBSTRUCTURE 1 noname 1