@MOLECULE DB00858 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.8357 2.9720 2.1500 O.2 1 noname -0.2983 2 C1 0.8608 1.8288 1.6450 C.2 1 noname 0.1348 3 C2 2.1083 0.9050 1.6524 C.3 1 noname 0.0153 4 C3 -0.3511 1.1676 0.9376 C.3 1 noname 0.0097 5 C4 2.5189 0.5146 0.1939 C.3 1 noname -0.0378 6 C5 3.2728 1.5522 2.3995 C.3 1 noname -0.0555 7 C6 0.0656 0.7397 -0.5020 C.3 1 noname -0.0288 8 C7 1.3650 -0.1672 -0.6274 C.3 1 noname -0.0255 9 C8 -1.1745 0.2552 -1.2917 C.3 1 noname -0.0492 10 C9 1.7635 -0.1680 -2.1580 C.3 1 noname -0.0325 11 C10 1.2114 -1.6296 -0.1158 C.3 1 noname -0.0591 12 C11 -0.8599 -0.1692 -2.7573 C.3 1 noname -0.0496 13 C12 0.6119 -0.2306 -3.2427 C.3 1 noname -0.0346 14 C13 3.0005 -0.9271 -2.7632 C.3 1 noname -0.0490 15 C14 1.1350 0.9119 -4.1551 C.3 1 noname -0.0303 16 C15 3.4933 -0.2929 -4.1209 C.3 1 noname -0.0448 17 C16 2.4006 0.4665 -4.9302 C.3 1 noname -0.0034 18 C17 0.3957 1.4695 -5.3622 C.3 1 noname -0.0471 19 C18 2.7801 1.8758 -5.3884 C.3 1 noname 0.0598 20 C19 1.8862 -0.3901 -6.0888 C.3 1 noname -0.0569 21 C20 1.4551 2.4171 -5.9658 C.3 1 noname -0.0262 22 O2 3.7484 1.7923 -6.4237 O.3 1 noname -0.3924 23 H1 1.8568 -0.0009 2.2041 H 1 noname 0.0380 24 H2 -0.5756 0.2537 1.4876 H 1 noname 0.0349 25 H3 -1.1124 1.9404 0.8308 H 1 noname 0.0349 26 H4 2.7338 1.4542 -0.3150 H 1 noname 0.0279 27 H5 3.2988 -0.2398 0.2975 H 1 noname 0.0279 28 H6 3.1104 1.4620 3.4736 H 1 noname 0.0237 29 H7 4.2018 1.0504 2.1290 H 1 noname 0.0237 30 H8 3.3371 2.6062 2.1290 H 1 noname 0.0237 31 H9 0.4035 1.6498 -0.9976 H 1 noname 0.0313 32 H10 -1.5136 -0.6479 -0.7842 H 1 noname 0.0270 33 H11 -1.8344 1.1196 -1.3649 H 1 noname 0.0270 34 H12 2.1455 0.8341 -1.9635 H 1 noname 0.0311 35 H13 1.2108 -1.6350 0.9742 H 1 noname 0.0236 36 H14 0.2728 -2.0458 -0.4817 H 1 noname 0.0236 37 H15 2.0430 -2.2317 -0.4817 H 1 noname 0.0236 38 H16 -1.2121 -1.1984 -2.8274 H 1 noname 0.0270 39 H17 -1.3166 0.6062 -3.3723 H 1 noname 0.0270 40 H18 0.4586 -1.1884 -3.7400 H 1 noname 0.0309 41 H19 3.8150 -0.7920 -2.0515 H 1 noname 0.0270 42 H20 2.6496 -1.9301 -3.0061 H 1 noname 0.0270 43 H21 1.1326 1.6681 -3.3701 H 1 noname 0.0312 44 H22 4.2266 0.4652 -3.8458 H 1 noname 0.0273 45 H23 3.7873 -1.1320 -4.7514 H 1 noname 0.0273 46 H24 0.2209 0.6521 -6.0618 H 1 noname 0.0270 47 H25 -0.4416 2.0673 -5.0024 H 1 noname 0.0270 48 H26 3.2613 2.4978 -4.6337 H 1 noname 0.0605 49 H27 1.9975 -1.4450 -5.8381 H 1 noname 0.0237 50 H28 0.8339 -0.1678 -6.2657 H 1 noname 0.0237 51 H29 2.4607 -0.1678 -6.9881 H 1 noname 0.0237 52 H30 1.4693 2.2660 -7.0451 H 1 noname 0.0293 53 H31 1.2900 3.4141 -5.5571 H 1 noname 0.0293 54 H32 3.9302 0.8699 -6.6181 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 7 4 1 7 5 8 1 8 7 9 1 9 7 8 1 10 8 10 1 11 8 11 1 12 9 12 1 13 10 13 1 14 10 14 1 15 13 12 1 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 21 1 26 3 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 @SUBSTRUCTURE 1 noname 1