@MOLECULE DB01543 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7944 -5.2288 1.2685 O.2 1 noname -0.3012 2 C1 -2.5333 -4.2007 1.9298 C.2 1 noname 0.0933 3 C2 -1.5895 -4.1888 3.0534 C.2 1 noname 0.0217 4 C3 -3.1790 -2.8160 1.6375 C.3 1 noname 0.0107 5 C4 -1.1153 -3.0896 3.6641 C.2 1 noname -0.0360 6 C5 -2.1865 -1.6453 1.8485 C.3 1 noname -0.0392 7 C6 -1.5274 -1.7001 3.2732 C.3 1 noname -0.0163 8 C7 -0.1672 -3.3908 4.7450 C.3 1 noname -0.0310 9 C8 -0.3080 -0.7316 3.3246 C.3 1 noname -0.0316 10 C9 0.5517 -2.1868 5.4108 C.3 1 noname -0.0461 11 C10 0.6563 -0.8745 4.5723 C.3 1 noname -0.0342 12 C11 -0.4798 0.7870 3.0098 C.3 1 noname -0.0489 13 C12 2.0579 -0.5522 3.9515 C.3 1 noname -0.0300 14 C13 0.9267 1.3400 2.5529 C.3 1 noname -0.0446 15 C14 2.1584 0.8903 3.4015 C.3 1 noname -0.0008 16 C15 3.3958 -0.6260 4.6932 C.3 1 noname -0.0471 17 C16 3.4377 0.6260 2.5842 C.3 1 noname 0.0600 18 C17 2.3963 1.7980 4.6099 C.3 1 noname -0.0477 19 C18 4.3355 -0.1439 3.5703 C.3 1 noname -0.0261 20 O2 4.0511 1.8628 2.2521 O.3 1 noname -0.3924 21 C19 2.5073 3.2506 4.1427 C.3 1 noname -0.0647 22 H1 -1.1929 -5.1070 3.4866 H 1 noname 0.0659 23 H2 -3.4271 -2.8136 0.5761 H 1 noname 0.0350 24 H3 -3.9648 -2.6832 2.3811 H 1 noname 0.0350 25 H4 -1.3831 -1.7965 1.1276 H 1 noname 0.0277 26 H5 -2.7832 -0.7337 1.8163 H 1 noname 0.0277 27 H6 -2.2686 -1.4210 4.0221 H 1 noname 0.0352 28 H7 -0.7864 -3.8429 5.5198 H 1 noname 0.0313 29 H8 0.6104 -3.9783 4.2568 H 1 noname 0.0313 30 H9 0.1308 -1.1500 2.4188 H 1 noname 0.0312 31 H10 -0.0657 -1.9292 6.2714 H 1 noname 0.0273 32 H11 1.5801 -2.5168 5.5571 H 1 noname 0.0273 33 H12 0.3925 -0.2027 5.3891 H 1 noname 0.0309 34 H13 -1.1522 0.8612 2.1552 H 1 noname 0.0270 35 H14 -0.7344 1.2801 3.9480 H 1 noname 0.0270 36 H15 2.0276 -1.4129 3.2832 H 1 noname 0.0312 37 H16 1.0969 0.9195 1.5617 H 1 noname 0.0273 38 H17 0.8715 2.4206 2.6843 H 1 noname 0.0273 39 H18 3.3937 0.1130 5.4944 H 1 noname 0.0270 40 H19 3.6164 -1.6701 4.9153 H 1 noname 0.0270 41 H20 3.2852 0.1456 1.6177 H 1 noname 0.0606 42 H21 1.5032 1.7347 5.2316 H 1 noname 0.0270 43 H22 3.3677 1.5249 5.0222 H 1 noname 0.0270 44 H23 5.0331 0.5705 4.0075 H 1 noname 0.0293 45 H24 4.7119 -1.0265 3.0531 H 1 noname 0.0293 46 H25 4.2834 2.3312 3.0573 H 1 noname 0.2104 47 H26 2.5575 3.9085 5.0103 H 1 noname 0.0231 48 H27 3.4091 3.3713 3.5424 H 1 noname 0.0231 49 H28 1.6343 3.5069 3.5424 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 7 6 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 17 19 1 24 18 21 1 25 3 22 1 26 4 23 1 27 4 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 21 49 1 @SUBSTRUCTURE 1 noname 1