@MOLECULE DB07570 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 11.6718 3.8296 1.9257 O.2 1 noname -0.2597 2 C1 10.6339 3.1357 1.9871 C.2 1 noname 0.0849 3 O2 10.6107 2.0221 2.7498 O.3 1 noname -0.2190 4 C2 9.5036 3.5108 1.2702 C.2 1 noname 0.0032 5 C3 8.3290 2.7175 1.3453 C.2 1 noname 0.0027 6 C4 9.5364 4.6936 0.4635 C.2 1 noname -0.0081 7 C5 7.1800 3.1201 0.5754 C.2 1 noname -0.0614 8 C6 8.4085 5.0873 -0.3117 C.2 1 noname -0.0246 9 N1 5.9402 2.5496 0.4525 N.3 1 noname -0.0295 10 C7 7.2347 4.2601 -0.2524 C.2 1 noname -0.0146 11 C8 5.1573 3.2300 -0.4644 C.2 1 noname -0.0908 12 C9 5.5952 1.3517 1.1859 C.3 1 noname 0.0907 13 C10 5.9778 4.3029 -0.9212 C.2 1 noname -0.0151 14 C11 3.7699 2.8960 -0.8804 C.2 1 noname -0.0337 15 C12 5.6605 0.1037 0.2643 C.2 1 noname 0.0522 16 C13 5.5285 5.3117 -1.9118 C.3 1 noname 0.0269 17 C14 2.8279 2.3233 0.0569 C.2 1 noname -0.0446 18 C15 3.2991 3.0871 -2.2373 C.2 1 noname -0.0446 19 O3 5.7453 0.2822 -0.9700 O.2 1 noname -0.2888 20 N2 5.6273 -1.2901 0.7733 N.3 1 noname -0.0611 21 C16 4.8419 6.4975 -1.1596 C.3 1 noname -0.0463 22 C17 6.5963 5.7571 -2.9758 C.3 1 noname -0.0463 23 C18 1.4974 1.9294 -0.3183 C.2 1 noname -0.0556 24 C19 1.9732 2.7226 -2.6549 C.2 1 noname -0.0556 25 C20 5.1878 -2.1850 -0.3526 C.3 1 noname 0.0294 26 C21 4.8370 -1.5196 2.0163 C.3 1 noname 0.0294 27 C22 4.3282 7.5892 -2.1378 C.3 1 noname -0.0527 28 C23 6.1139 6.9316 -3.8769 C.3 1 noname -0.0527 29 C24 1.1026 2.1391 -1.6758 C.2 1 noname -0.0614 30 C25 5.3127 -3.6773 0.0850 C.3 1 noname 0.0600 31 C26 5.0623 -3.0114 2.4548 C.3 1 noname 0.0600 32 C27 5.4742 8.0946 -3.0607 C.3 1 noname -0.0532 33 O4 4.6464 -3.8940 1.3569 O.3 1 noname -0.3786 34 H1 10.6158 2.2693 3.6774 H 1 noname 0.2216 35 H2 8.3099 1.8274 1.9742 H 1 noname 0.0651 36 H3 10.4376 5.3063 0.4389 H 1 noname 0.0631 37 H4 8.4424 5.9867 -0.9265 H 1 noname 0.0629 38 H5 6.3719 1.2463 1.9434 H 1 noname 0.0569 39 H6 4.5564 1.4892 1.4860 H 1 noname 0.0569 40 H7 4.7985 4.7647 -2.5085 H 1 noname 0.0353 41 H8 3.1347 2.1822 1.0933 H 1 noname 0.0629 42 H9 3.9714 3.5240 -2.9757 H 1 noname 0.0629 43 H10 3.9568 6.0832 -0.6770 H 1 noname 0.0273 44 H11 5.6189 6.9708 -0.5593 H 1 noname 0.0273 45 H12 7.4434 6.1456 -2.4106 H 1 noname 0.0273 46 H13 6.7310 4.9067 -3.6442 H 1 noname 0.0273 47 H14 0.8104 1.4864 0.4028 H 1 noname 0.0622 48 H15 1.6391 2.8833 -3.6799 H 1 noname 0.0622 49 H16 4.1288 -1.9786 -0.5071 H 1 noname 0.0459 50 H17 5.8986 -2.0227 -1.1629 H 1 noname 0.0459 51 H18 5.2727 -0.8743 2.7791 H 1 noname 0.0459 52 H19 3.7894 -1.4042 1.7382 H 1 noname 0.0459 53 H20 3.5999 7.1031 -2.7870 H 1 noname 0.0267 54 H21 4.0293 8.4380 -1.5228 H 1 noname 0.0267 55 H22 7.0104 7.3446 -4.3393 H 1 noname 0.0267 56 H23 5.3168 6.5258 -4.4999 H 1 noname 0.0267 57 H24 0.0978 1.8422 -1.9762 H 1 noname 0.0622 58 H25 4.7613 -4.2826 -0.6345 H 1 noname 0.0580 59 H26 6.3665 -3.8816 0.2748 H 1 noname 0.0580 60 H27 6.1340 -3.1706 2.5732 H 1 noname 0.0580 61 H28 4.3847 -3.2267 3.2810 H 1 noname 0.0580 62 H29 5.0092 8.7598 -3.7884 H 1 noname 0.0266 63 H30 6.2551 8.4706 -2.3997 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 13 2 16 12 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 16 22 1 24 17 23 1 25 18 24 2 26 20 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 23 29 2 31 24 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 28 32 1 36 30 33 1 37 31 33 1 38 3 34 1 39 5 35 1 40 6 36 1 41 8 37 1 42 12 38 1 43 12 39 1 44 16 40 1 45 17 41 1 46 18 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1