@MOLECULE DB03788 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3956 -2.4558 -3.7418 O.2 1 noname -0.2461 2 C1 -0.2461 -1.9649 -3.7274 C.2 1 noname 0.1487 3 O2 0.7391 -2.5317 -4.4558 O.3 1 noname -0.2113 4 C2 0.0310 -0.7785 -2.9229 C.3 1 noname 0.1389 5 O3 1.0355 -1.0798 -1.9655 O.3 1 noname -0.2685 6 C3 1.2917 0.0172 -1.2216 C.2 1 noname -0.0079 7 C4 0.5747 0.2477 -0.0532 C.2 1 noname -0.0448 8 C5 2.2724 0.9163 -1.6239 C.2 1 noname -0.0448 9 C6 0.8385 1.3772 0.7127 C.2 1 noname -0.0493 10 C7 2.5362 2.0458 -0.8580 C.2 1 noname -0.0493 11 C8 1.8192 2.2763 0.3103 C.2 1 noname -0.0757 12 C9 0.0854 1.6192 1.9399 C.3 1 noname 0.0006 13 C10 3.5663 2.9902 -1.2806 C.3 1 noname 0.0006 14 C11 2.0963 3.4627 1.1149 C.3 1 noname 0.0325 15 C12 1.2482 4.5634 0.6668 C.2 1 noname -0.0670 16 C13 1.3341 5.8041 1.2877 C.2 1 noname -0.0507 17 C14 0.3550 4.3708 -0.3806 C.2 1 noname -0.0561 18 C15 0.5267 6.8521 0.8612 C.2 1 noname -0.0269 19 C16 -0.4524 5.4188 -0.8071 C.2 1 noname -0.0335 20 C17 -0.3666 6.6594 -0.1862 C.2 1 noname -0.0074 21 C18 0.6168 8.1552 1.5134 C.3 1 noname 0.0456 22 O4 -1.1507 7.6772 -0.6005 O.3 1 noname -0.2863 23 C19 -0.3238 8.2073 2.6288 C.2 1 noname -0.0548 24 C20 -0.4185 9.3565 3.4050 C.2 1 noname -0.0598 25 C21 -1.1245 7.1076 2.9146 C.2 1 noname -0.0598 26 C22 -1.3140 9.4061 4.4669 C.2 1 noname -0.0620 27 C23 -2.0200 7.1572 3.9765 C.2 1 noname -0.0620 28 C24 -2.1148 8.3065 4.7527 C.2 1 noname -0.0654 29 H1 1.3960 -2.9096 -3.8664 H 1 noname 0.2213 30 H2 0.4582 -0.0288 -3.5888 H 1 noname 0.0682 31 H3 -0.8730 -0.5531 -2.3571 H 1 noname 0.0682 32 H4 -0.1944 -0.4574 0.2623 H 1 noname 0.0653 33 H5 2.8346 0.7356 -2.5401 H 1 noname 0.0653 34 H6 -0.1911 0.6660 2.3905 H 1 noname 0.0280 35 H7 0.7011 2.1862 2.6381 H 1 noname 0.0280 36 H8 -0.8160 2.1862 1.7072 H 1 noname 0.0280 37 H9 4.0419 3.4262 -0.4021 H 1 noname 0.0280 38 H10 4.3144 2.4687 -1.8776 H 1 noname 0.0280 39 H11 3.1116 3.7807 -1.8776 H 1 noname 0.0280 40 H12 1.7944 3.2282 2.1356 H 1 noname 0.0365 41 H13 3.1257 3.7525 0.9039 H 1 noname 0.0365 42 H14 2.0345 5.9552 2.1091 H 1 noname 0.0629 43 H15 0.2877 3.3979 -0.8675 H 1 noname 0.0626 44 H16 -1.1528 5.2677 -1.6285 H 1 noname 0.0650 45 H17 1.6168 8.2243 1.9416 H 1 noname 0.0366 46 H18 0.2832 8.8950 0.7857 H 1 noname 0.0366 47 H19 -1.5061 8.1385 0.1627 H 1 noname 0.2182 48 H20 0.2094 10.2188 3.1809 H 1 noname 0.0625 49 H21 -1.0503 6.2065 2.3060 H 1 noname 0.0625 50 H22 -1.3883 10.3073 5.0756 H 1 noname 0.0622 51 H23 -2.6480 6.2949 4.2007 H 1 noname 0.0622 52 H24 -2.8170 8.3453 5.5855 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 11 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 20 1 23 20 22 1 24 21 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 7 32 1 35 8 33 1 36 12 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 16 42 1 45 17 43 1 46 19 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 24 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1