@MOLECULE DB03882 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.2920 3.8612 -0.2760 O.3 1 noname -0.3930 2 C1 0.5397 2.4773 -0.0813 C.3 1 noname 0.0544 3 C2 -0.8237 1.7534 0.0615 C.3 1 noname -0.0236 4 C3 1.4767 2.2904 1.1454 C.3 1 noname -0.0264 5 C4 -0.5586 0.2519 0.3217 C.3 1 noname -0.0332 6 C5 1.6856 0.7768 1.4718 C.3 1 noname -0.0449 7 C6 0.3826 -0.1049 1.5597 C.3 1 noname -0.0264 8 C7 -1.8634 -0.5802 0.2458 C.3 1 noname -0.0495 9 C8 0.7887 -1.6174 1.3395 C.3 1 noname -0.0326 10 C9 -0.2780 0.1367 2.9573 C.3 1 noname -0.0591 11 C10 -1.4338 -2.0431 -0.0146 C.3 1 noname -0.0496 12 C11 -0.3461 -2.6628 0.9322 C.3 1 noname -0.0346 13 C12 1.8295 -2.3148 2.2972 C.3 1 noname -0.0490 14 C13 0.3582 -3.7850 0.1517 C.3 1 noname -0.0303 15 C14 2.5592 -3.4259 1.4777 C.3 1 noname -0.0448 16 C15 1.5185 -4.4339 0.9310 C.3 1 noname -0.0034 17 C16 -0.4262 -5.0275 -0.2518 C.3 1 noname -0.0471 18 C17 2.0253 -5.4379 -0.0825 C.3 1 noname 0.0598 19 C18 0.8372 -5.1527 2.0973 C.3 1 noname -0.0569 20 C19 0.7071 -5.9799 -0.6737 C.3 1 noname -0.0262 21 O2 2.7086 -6.4855 0.5899 O.3 1 noname -0.3924 22 H1 0.2142 4.2955 0.5767 H 1 noname 0.2104 23 H2 1.0519 2.1178 -0.9738 H 1 noname 0.0600 24 H3 -1.3037 2.1508 0.9558 H 1 noname 0.0296 25 H4 -1.3252 1.8247 -0.9037 H 1 noname 0.0296 26 H5 2.4505 2.6803 0.8492 H 1 noname 0.0293 27 H6 0.9536 2.7216 1.9989 H 1 noname 0.0293 28 H7 0.0411 -0.0463 -0.5383 H 1 noname 0.0309 29 H8 2.2493 0.3791 0.6279 H 1 noname 0.0273 30 H9 2.1171 0.7585 2.4725 H 1 noname 0.0273 31 H10 -2.3298 -0.5477 1.2304 H 1 noname 0.0270 32 H11 -2.4164 -0.2419 -0.6306 H 1 noname 0.0270 33 H12 1.3641 -1.3522 0.4526 H 1 noname 0.0311 34 H13 -0.4992 -0.8225 3.4254 H 1 noname 0.0236 35 H14 0.4072 0.7005 3.5904 H 1 noname 0.0236 36 H15 -1.2021 0.7005 2.8298 H 1 noname 0.0236 37 H16 -2.3351 -2.6310 0.1592 H 1 noname 0.0270 38 H17 -0.9772 -2.0252 -1.0042 H 1 noname 0.0270 39 H18 -0.8540 -3.0297 1.8241 H 1 noname 0.0309 40 H19 2.5793 -1.5685 2.5598 H 1 noname 0.0270 41 H20 1.2630 -2.8175 3.0810 H 1 noname 0.0270 42 H21 0.6091 -3.1974 -0.7314 H 1 noname 0.0312 43 H22 3.0064 -2.9388 0.6112 H 1 noname 0.0273 44 H23 3.1875 -3.9757 2.1784 H 1 noname 0.0273 45 H24 -0.9076 -5.4326 0.6382 H 1 noname 0.0270 46 H25 -1.0224 -4.7853 -1.1316 H 1 noname 0.0270 47 H26 2.7632 -5.0594 -0.7899 H 1 noname 0.0605 48 H27 0.9189 -6.2306 1.9574 H 1 noname 0.0237 49 H28 1.3222 -4.8698 3.0315 H 1 noname 0.0237 50 H29 -0.2148 -4.8698 2.1338 H 1 noname 0.0237 51 H30 0.5119 -6.9406 -0.1971 H 1 noname 0.0293 52 H31 0.7912 -5.9168 -1.7586 H 1 noname 0.0293 53 H32 2.6284 -6.3626 1.5386 H 1 noname 0.2104 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 1 22 1 26 2 23 1 27 3 24 1 28 3 25 1 29 4 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 21 53 1 @SUBSTRUCTURE 1 noname 1