@MOLECULE DB00917 57 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2023 -2.4467 1.8626 O.2 1 noname -0.2971 2 C1 0.0131 -1.4850 1.0936 C.2 1 noname 0.1373 3 C2 1.0378 -0.3633 1.2654 C.3 1 noname 0.0299 4 C3 -0.6904 -1.1697 -0.2284 C.3 1 noname 0.0331 5 C4 0.3604 0.8537 0.6394 C.3 1 noname 0.0133 6 C5 1.2690 -0.1077 2.7561 C.3 1 noname -0.0246 7 C6 -0.3001 0.2662 -0.6052 C.3 1 noname 0.0679 8 C7 1.3547 1.8039 0.2478 C.2 1 noname -0.0726 9 C8 1.7599 -1.3004 3.3737 C.2 1 noname -0.0880 10 O2 -1.4700 1.0088 -0.9155 O.3 1 noname -0.3919 11 C9 1.3472 3.0274 0.7693 C.2 1 noname -0.0667 12 C10 2.0330 -1.3113 4.6753 C.2 1 noname -0.0882 13 C11 2.3415 3.9776 0.3777 C.3 1 noname 0.0722 14 C12 1.8358 -0.1303 5.4572 C.3 1 noname -0.0345 15 O3 3.0835 4.3835 1.5184 O.3 1 noname -0.3889 16 C13 3.2847 3.3376 -0.6430 C.3 1 noname -0.0233 17 C14 2.2223 -0.4105 6.9108 C.3 1 noname -0.0405 18 C15 4.3486 4.3542 -1.0619 C.3 1 noname -0.0505 19 C16 2.0113 0.8531 7.7473 C.3 1 noname 0.0337 20 C17 5.2917 3.7142 -2.0826 C.3 1 noname -0.0534 21 C18 2.3802 0.5856 9.1344 C.2 1 noname 0.1348 22 C19 6.3556 4.7309 -2.5015 C.3 1 noname -0.0561 23 O4 2.2831 1.4895 9.9923 O.2 1 noname -0.2559 24 O5 2.8262 -0.6379 9.4904 O.3 1 noname -0.2189 25 C20 7.2987 4.0909 -3.5221 C.3 1 noname -0.0654 26 H1 2.0017 -0.5932 0.8114 H 1 noname 0.0393 27 H2 -0.2697 -1.8313 -0.9855 H 1 noname 0.0373 28 H3 -1.7630 -1.1758 -0.0345 H 1 noname 0.0373 29 H4 -0.3016 1.4128 1.3006 H 1 noname 0.0380 30 H5 2.0722 0.6232 2.8506 H 1 noname 0.0317 31 H6 0.3005 0.0842 3.2178 H 1 noname 0.0317 32 H7 0.3153 0.3385 -1.5020 H 1 noname 0.0611 33 H8 2.1445 1.5884 -0.4718 H 1 noname 0.0577 34 H9 1.9315 -2.2320 2.8345 H 1 noname 0.0572 35 H10 -1.9006 1.2821 -0.1022 H 1 noname 0.2104 36 H11 0.5574 3.2428 1.4889 H 1 noname 0.0599 37 H12 2.4037 -2.2508 5.0851 H 1 noname 0.0572 38 H13 1.8270 4.8597 -0.0033 H 1 noname 0.0645 39 H14 2.5357 0.6047 5.0596 H 1 noname 0.0310 40 H15 0.7640 0.0657 5.4268 H 1 noname 0.0310 41 H16 3.3918 3.6076 1.9923 H 1 noname 0.2108 42 H17 3.8059 2.5311 -0.1273 H 1 noname 0.0296 43 H18 2.6889 3.1220 -1.5299 H 1 noname 0.0296 44 H19 1.5208 -1.1562 7.2847 H 1 noname 0.0275 45 H20 3.2925 -0.6173 6.9175 H 1 noname 0.0275 46 H21 3.8273 5.1607 -1.5776 H 1 noname 0.0267 47 H22 4.9443 4.5698 -0.1749 H 1 noname 0.0267 48 H23 2.7142 1.6056 7.3900 H 1 noname 0.0372 49 H24 0.9425 1.0667 7.7572 H 1 noname 0.0372 50 H25 5.8130 2.9077 -1.5669 H 1 noname 0.0266 51 H26 4.6960 3.4986 -2.9695 H 1 noname 0.0266 52 H27 5.8343 5.5374 -3.0172 H 1 noname 0.0264 53 H28 6.9513 4.9465 -1.6145 H 1 noname 0.0264 54 H29 2.8501 -0.7036 10.4478 H 1 noname 0.2213 55 H30 8.0900 3.5539 -2.9990 H 1 noname 0.0230 56 H31 6.7393 3.3949 -4.1473 H 1 noname 0.0230 57 H32 7.7388 4.8678 -4.1473 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 1 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 23 2 24 21 24 1 25 22 25 1 26 3 26 1 27 4 27 1 28 4 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 7 32 1 33 8 33 1 34 9 34 1 35 10 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 14 39 1 40 14 40 1 41 15 41 1 42 16 42 1 43 16 43 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 20 51 1 52 22 52 1 53 22 53 1 54 24 54 1 55 25 55 1 56 25 56 1 57 25 57 1 @SUBSTRUCTURE 1 noname 1