@MOLECULE DB07447 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -6.7621 -1.1787 -0.2946 O.2 1 noname -0.2993 2 C1 -6.1159 -0.2801 0.2862 C.2 1 noname 0.1327 3 C2 -6.3979 1.2344 0.1288 C.3 1 noname 0.0094 4 C3 -4.9358 -0.5435 1.2508 C.3 1 noname 0.0066 5 C4 -5.1504 2.1273 -0.1802 C.3 1 noname -0.0288 6 C5 -3.6181 0.1548 0.7967 C.3 1 noname -0.0404 7 C6 -3.6994 1.4392 -0.1122 C.3 1 noname -0.0258 8 C7 -5.3552 3.3755 0.7374 C.3 1 noname -0.0492 9 C8 -2.5575 2.3665 0.4692 C.3 1 noname -0.0325 10 C9 -3.3557 0.8837 -1.5191 C.3 1 noname -0.0591 11 C10 -4.4888 3.3311 2.0227 C.3 1 noname -0.0496 12 C11 -3.0177 3.4073 1.5595 C.3 1 noname -0.0346 13 C12 -1.5386 3.2098 -0.3948 C.3 1 noname -0.0490 14 C13 -1.8307 3.3526 2.5660 C.3 1 noname -0.0303 15 C14 -0.2463 3.4876 0.4448 C.3 1 noname -0.0448 16 C15 -0.5753 3.9885 1.8878 C.3 1 noname -0.0034 17 C16 -1.7918 4.1955 3.8378 C.3 1 noname -0.0471 18 C17 0.4201 3.6360 2.9899 C.3 1 noname 0.0598 19 C18 -0.8639 5.4909 1.8683 C.3 1 noname -0.0569 20 C19 -0.3248 4.0725 4.2484 C.3 1 noname -0.0262 21 O2 1.5929 4.4219 2.8376 O.3 1 noname -0.3924 22 H1 -7.0422 1.3162 -0.7466 H 1 noname 0.0349 23 H2 -6.7592 1.5612 1.1039 H 1 noname 0.0349 24 H3 -5.2146 -0.0813 2.1978 H 1 noname 0.0346 25 H4 -4.7442 -1.6155 1.2032 H 1 noname 0.0346 26 H5 -5.1493 2.3986 -1.2359 H 1 noname 0.0313 27 H6 -3.1593 0.4974 1.7242 H 1 noname 0.0277 28 H7 -3.1139 -0.5910 0.1822 H 1 noname 0.0277 29 H8 -4.9987 4.2332 0.1670 H 1 noname 0.0270 30 H9 -6.3910 3.3377 1.0745 H 1 noname 0.0270 31 H10 -2.0167 1.4792 0.7985 H 1 noname 0.0311 32 H11 -3.3626 -0.2059 -1.4912 H 1 noname 0.0236 33 H12 -4.0962 1.2334 -2.2386 H 1 noname 0.0236 34 H13 -2.3670 1.2334 -1.8163 H 1 noname 0.0236 35 H14 -4.6983 4.2376 2.5907 H 1 noname 0.0270 36 H15 -4.6347 2.3538 2.4827 H 1 noname 0.0270 37 H16 -3.1720 4.4338 1.2271 H 1 noname 0.0309 38 H17 -1.2368 2.5813 -1.2327 H 1 noname 0.0270 39 H18 -2.0044 4.1778 -0.5795 H 1 noname 0.0270 40 H19 -1.9043 2.3025 2.8487 H 1 noname 0.0312 41 H20 0.2521 2.5256 0.5641 H 1 noname 0.0273 42 H21 0.2684 4.3102 -0.0516 H 1 noname 0.0273 43 H22 -1.9879 5.2333 3.5683 H 1 noname 0.0270 44 H23 -2.4034 3.7041 4.5945 H 1 noname 0.0270 45 H24 0.7897 2.6106 2.9874 H 1 noname 0.0605 46 H25 -0.9349 5.8605 2.8912 H 1 noname 0.0237 47 H26 -0.0572 6.0091 1.3498 H 1 noname 0.0237 48 H27 -1.8052 5.6733 1.3498 H 1 noname 0.0237 49 H28 0.0289 5.0696 4.5108 H 1 noname 0.0293 50 H29 -0.2520 3.2605 4.9720 H 1 noname 0.0293 51 H30 1.9379 4.6531 3.7031 H 1 noname 0.2104 @BOND 1 1 2 2 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 3 22 1 26 3 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 @SUBSTRUCTURE 1 noname 1