@MOLECULE 78122658 32 31 1 SMALL USER_CHARGES @ATOM 1 O1 1.2502 -0.5143 -2.6718 O.3 1 noname -0.3831 2 O2 -1.9247 -3.0975 -1.8591 O.3 1 noname -0.3956 3 O3 1.6377 0.1712 0.0558 O.2 1 noname -0.2866 4 O4 -1.9605 4.2293 2.9509 O.3 1 noname -0.2186 5 O5 0.2244 3.7015 3.0934 O.2 1 noname -0.2555 6 N1 0.5181 2.0194 -0.5471 N.3 1 noname -0.0704 7 C1 -0.5610 -1.2091 -1.2426 C.3 1 noname 0.0223 8 C2 0.2285 -0.0292 -1.8132 C.3 1 noname 0.1344 9 C3 -1.1920 -2.0024 -2.3886 C.3 1 noname 0.0513 10 C4 -1.6618 -0.6864 -0.3175 C.3 1 noname -0.0547 11 C5 0.3813 -2.1182 -0.4511 C.3 1 noname -0.0547 12 C6 0.8306 0.7278 -0.7196 C.2 1 noname 0.0521 13 C7 0.5377 2.5830 0.7452 C.3 1 noname 0.0121 14 C8 -0.8554 3.1122 1.0919 C.3 1 noname 0.0464 15 C9 -0.8351 3.6958 2.4301 C.2 1 noname 0.1354 16 H1 -0.4428 0.6185 -2.3770 H 1 noname 0.0704 17 H2 -1.8633 -1.3547 -2.9525 H 1 noname 0.0570 18 H3 -0.4077 -2.3748 -3.0477 H 1 noname 0.0570 19 H4 -2.2243 -1.5269 0.0890 H 1 noname 0.0238 20 H5 -2.3331 -0.0387 -0.8813 H 1 noname 0.0238 21 H6 -1.2123 -0.1212 0.4990 H 1 noname 0.0238 22 H7 -0.1812 -2.9588 -0.0447 H 1 noname 0.0238 23 H8 0.8308 -1.5530 0.3653 H 1 noname 0.0238 24 H9 1.1656 -2.4906 -1.1102 H 1 noname 0.0238 25 H10 0.2783 2.5666 -1.3113 H 1 noname 0.1310 26 H11 1.7559 0.2414 -3.0373 H 1 noname 0.2111 27 H12 0.8278 1.8217 1.4692 H 1 noname 0.0438 28 H13 1.2552 3.4031 0.7730 H 1 noname 0.0438 29 H14 -2.3288 -3.6056 -2.5931 H 1 noname 0.2100 30 H15 -1.5729 2.2921 1.0641 H 1 noname 0.0386 31 H16 -1.1455 3.8736 0.3679 H 1 noname 0.0386 32 H17 -1.9015 4.9715 3.5881 H 1 noname 0.2213 @BOND 1 1 8 1 2 1 26 1 3 2 9 1 4 2 29 1 5 3 12 2 6 4 15 1 7 4 32 1 8 5 15 2 9 6 12 1 10 6 13 1 11 6 25 1 12 7 8 1 13 7 9 1 14 7 10 1 15 7 11 1 16 8 12 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 13 14 1 27 13 27 1 28 13 28 1 29 14 15 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1