@MOLECULE 76968825 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 2.8609 -3.0323 -0.2333 O.3 1 noname -0.2769 2 O2 -1.2919 3.7959 -1.4543 O.3 1 noname -0.2168 3 O3 -2.5998 3.9922 0.3687 O.2 1 noname -0.2533 4 C1 0.5066 2.7832 0.6110 C.2 1 noname -0.0444 5 C2 -0.2818 4.0041 0.7506 C.3 1 noname 0.0671 6 C3 0.6306 0.4212 0.1616 C.2 1 noname -0.0481 7 C4 2.0079 0.4586 0.3452 C.2 1 noname -0.0323 8 C5 -0.1201 1.5836 0.2945 C.2 1 noname -0.0418 9 C6 1.8840 2.8206 0.7945 C.2 1 noname -0.0482 10 C7 2.6346 1.6583 0.6616 C.2 1 noname -0.0430 11 C8 -0.7369 4.1540 2.2036 C.3 1 noname -0.0490 12 C9 0.0039 -0.7784 -0.1549 C.2 1 noname -0.0375 13 C10 2.7585 -0.7037 0.2122 C.2 1 noname -0.0172 14 C11 -1.4512 3.9305 -0.1205 C.2 1 noname 0.1386 15 C12 2.1318 -1.9034 -0.1042 C.2 1 noname 0.0044 16 C13 0.7545 -1.9407 -0.2878 C.2 1 noname -0.0259 17 C14 2.9497 -3.6848 1.0247 C.3 1 noname 0.0423 18 H1 0.3268 4.8637 0.4699 H 1 noname 0.0456 19 H2 -1.1307 1.5562 0.1598 H 1 noname 0.0632 20 H3 2.3438 3.7009 1.0268 H 1 noname 0.0625 21 H4 3.6453 1.6857 0.7963 H 1 noname 0.0629 22 H5 -1.3255 5.0654 2.3078 H 1 noname 0.0242 23 H6 -1.3455 3.2943 2.4843 H 1 noname 0.0242 24 H7 0.1362 4.2089 2.8539 H 1 noname 0.0242 25 H8 -1.0068 -0.8058 -0.2896 H 1 noname 0.0630 26 H9 3.7692 -0.6763 0.3469 H 1 noname 0.0656 27 H10 0.2946 -2.8211 -0.5200 H 1 noname 0.0650 28 H11 -1.9687 3.3243 -1.9835 H 1 noname 0.2213 29 H12 3.5384 -4.5962 0.9205 H 1 noname 0.0535 30 H13 1.9487 -3.9368 1.3749 H 1 noname 0.0535 31 H14 3.4303 -3.0222 1.7446 H 1 noname 0.0535 @BOND 1 1 15 1 2 1 17 1 3 2 14 1 4 2 28 1 5 3 14 2 6 4 5 1 7 4 8 2 8 4 9 1 9 5 11 1 10 5 14 1 11 5 18 1 12 6 7 2 13 6 8 1 14 6 12 1 15 7 10 1 16 7 13 1 17 8 19 1 18 9 10 2 19 9 20 1 20 10 21 1 21 11 22 1 22 11 23 1 23 11 24 1 24 12 16 2 25 12 25 1 26 13 15 2 27 13 26 1 28 15 16 1 29 16 27 1 30 17 29 1 31 17 30 1 32 17 31 1 @SUBSTRUCTURE 1 noname 1