@MOLECULE 91617813 32 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5795 -3.3450 1.1549 O.2 1 noname -0.2960 2 O2 -2.3977 -0.2090 -1.6049 O.3 1 noname -0.2139 3 O3 -9.4419 -1.4397 3.9695 O.3 1 noname -0.2861 4 O4 -2.0572 -1.3562 -3.5130 O.2 1 noname -0.2495 5 N1 -2.8215 -2.9833 -0.6780 N.3 1 noname -0.0714 6 C1 -5.0542 -2.4566 0.6586 C.3 1 noname -0.0196 7 C2 -3.8325 -2.7872 1.5181 C.3 1 noname 0.0252 8 C3 -6.2002 -2.1910 1.5233 C.2 1 noname -0.0666 9 C4 -1.7235 -2.6087 -1.4793 C.3 1 noname 0.0971 10 C5 -2.6865 -3.0528 0.6534 C.2 1 noname 0.0408 11 C6 -7.0396 -3.2315 1.9039 C.2 1 noname -0.0479 12 C7 -6.4518 -0.8976 1.9661 C.2 1 noname -0.0479 13 C8 -1.4112 -3.6876 -2.4121 C.3 1 noname -0.0397 14 C9 -2.0728 -1.3420 -2.2632 C.2 1 noname 0.1439 15 C10 -8.1307 -2.9786 2.7272 C.2 1 noname -0.0313 16 C11 -7.5428 -0.6448 2.7894 C.2 1 noname -0.0313 17 C12 -8.3823 -1.6853 3.1699 C.2 1 noname -0.0019 18 H1 -5.2790 -3.3007 0.0066 H 1 noname 0.0321 19 H2 -4.8444 -1.5752 0.0526 H 1 noname 0.0321 20 H3 -4.0423 -3.6686 2.1241 H 1 noname 0.0364 21 H4 -3.6077 -1.9431 2.1701 H 1 noname 0.0364 22 H5 -0.8590 -2.4161 -0.8440 H 1 noname 0.0575 23 H6 -3.6745 -3.1908 -1.0905 H 1 noname 0.1318 24 H7 -0.5624 -3.3980 -3.0316 H 1 noname 0.0252 25 H8 -2.2757 -3.8803 -3.0474 H 1 noname 0.0252 26 H9 -1.1623 -4.5900 -1.8537 H 1 noname 0.0252 27 H10 -6.8550 -4.1806 1.5790 H 1 noname 0.0626 28 H11 -5.8358 -0.1341 1.6868 H 1 noname 0.0626 29 H12 -8.7466 -3.7422 3.0064 H 1 noname 0.0650 30 H13 -7.7274 0.3043 3.1143 H 1 noname 0.0650 31 H14 -3.0158 0.4337 -2.0115 H 1 noname 0.2213 32 H15 -9.9239 -2.2759 4.1392 H 1 noname 0.2181 @BOND 1 1 10 2 2 2 14 1 3 2 31 1 4 3 17 1 5 3 32 1 6 4 14 2 7 9 5 1 8 5 10 1 9 5 23 1 10 6 7 1 11 6 8 1 12 6 18 1 13 6 19 1 14 7 10 1 15 7 20 1 16 7 21 1 17 8 11 2 18 8 12 1 19 9 13 1 20 9 14 1 21 9 22 1 22 11 15 1 23 11 27 1 24 12 16 2 25 12 28 1 26 13 24 1 27 13 25 1 28 13 26 1 29 15 17 2 30 15 29 1 31 16 17 1 32 16 30 1 @SUBSTRUCTURE 1 noname 1