@MOLECULE DB02767 45 44 1 SMALL USER_CHARGES @ATOM 1 O1 7.6246 -2.8295 0.7379 O.2 1 noname -0.2551 2 C1 6.5965 -2.7577 0.0306 C.2 1 noname 0.1361 3 O2 6.6364 -3.1511 -1.2602 O.3 1 noname -0.2182 4 C2 5.3525 -2.2485 0.6004 C.3 1 noname 0.0595 5 C3 4.2575 -2.2655 -0.4681 C.3 1 noname 0.0634 6 O3 4.0602 -3.5963 -0.9225 O.3 1 noname -0.3924 7 C4 2.9539 -1.7319 0.1291 C.3 1 noname -0.0265 8 C5 1.8589 -1.7488 -0.9394 C.3 1 noname -0.0508 9 C6 0.5553 -1.2152 -0.3423 C.3 1 noname -0.0532 10 C7 -0.5397 -1.2322 -1.4108 C.3 1 noname -0.0533 11 C8 -1.8433 -0.6985 -0.8136 C.3 1 noname -0.0533 12 C9 -2.9383 -0.7155 -1.8821 C.3 1 noname -0.0533 13 C10 -4.2419 -0.1819 -1.2849 C.3 1 noname -0.0533 14 C11 -5.3369 -0.1988 -2.3535 C.3 1 noname -0.0533 15 C12 -6.6405 0.3348 -1.7563 C.3 1 noname -0.0535 16 C13 -7.7355 0.3178 -2.8248 C.3 1 noname -0.0561 17 C14 -9.0391 0.8515 -2.2276 C.3 1 noname -0.0654 18 H1 6.6377 -4.1101 -1.3026 H 1 noname 0.2213 19 H2 5.0659 -2.9579 1.3768 H 1 noname 0.0399 20 H3 5.5450 -1.2070 0.8580 H 1 noname 0.0399 21 H4 4.5532 -1.6974 -1.3501 H 1 noname 0.0605 22 H5 3.9732 -4.1827 -0.1674 H 1 noname 0.2104 23 H6 2.6499 -2.4375 0.9023 H 1 noname 0.0293 24 H7 3.1290 -0.6865 0.3835 H 1 noname 0.0293 25 H8 2.1629 -1.0432 -1.7126 H 1 noname 0.0267 26 H9 1.6838 -2.7941 -1.1939 H 1 noname 0.0267 27 H10 0.2513 -1.9208 0.4310 H 1 noname 0.0266 28 H11 0.7304 -0.1699 -0.0878 H 1 noname 0.0266 29 H12 -0.2357 -0.5266 -2.1840 H 1 noname 0.0266 30 H13 -0.7148 -2.2775 -1.6652 H 1 noname 0.0266 31 H14 -2.1473 -1.4041 -0.0404 H 1 noname 0.0266 32 H15 -1.6682 0.3468 -0.5591 H 1 noname 0.0266 33 H16 -2.6343 -0.0099 -2.6553 H 1 noname 0.0266 34 H17 -3.1134 -1.7608 -2.1366 H 1 noname 0.0266 35 H18 -4.5459 -0.8875 -0.5117 H 1 noname 0.0266 36 H19 -4.0668 0.8634 -1.0305 H 1 noname 0.0266 37 H20 -5.0330 0.5068 -3.1267 H 1 noname 0.0266 38 H21 -5.5120 -1.2442 -2.6079 H 1 noname 0.0266 39 H22 -6.9445 -0.3708 -0.9831 H 1 noname 0.0266 40 H23 -6.4654 1.3801 -1.5018 H 1 noname 0.0266 41 H24 -7.4316 1.0234 -3.5980 H 1 noname 0.0264 42 H25 -7.9106 -0.7275 -3.0793 H 1 noname 0.0264 43 H26 -8.9775 0.8262 -1.1397 H 1 noname 0.0230 44 H27 -9.1972 1.8778 -2.5589 H 1 noname 0.0230 45 H28 -9.8715 0.2305 -2.5589 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 26 9 27 1 27 9 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 17 44 1 44 17 45 1 @SUBSTRUCTURE 1 noname 1