@MOLECULE DB00881 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 0.6889 3.5721 -4.4248 O.2 1 noname -0.2492 2 C1 0.8964 3.3718 -3.2085 C.2 1 noname 0.1443 3 O2 1.4831 4.3280 -2.4575 O.3 1 noname -0.2137 4 C2 0.4842 2.0391 -2.5690 C.3 1 noname 0.1072 5 N1 1.7004 1.3852 -2.0131 N.3 1 noname -0.0521 6 C3 -0.5825 2.3355 -1.4888 C.3 1 noname -0.0018 7 C4 2.9260 1.8579 -2.2774 C.2 1 noname 0.0555 8 C5 1.5042 0.1868 -1.1526 C.3 1 noname 0.0321 9 C6 -0.7722 1.1834 -0.5702 C.2 1 noname -0.0449 10 O3 3.1506 2.4424 -3.3593 O.2 1 noname -0.2882 11 C7 3.9992 1.6902 -1.3018 C.3 1 noname 0.0794 12 C8 0.2301 0.1565 -0.3947 C.2 1 noname -0.0430 13 C9 -1.9566 1.1607 0.2094 C.2 1 noname -0.0538 14 N2 5.2283 2.2871 -1.8220 N.3 1 noname -0.2949 15 C10 3.6110 2.3809 0.0071 C.3 1 noname -0.0412 16 C11 0.0212 -0.9260 0.5047 C.2 1 noname -0.0512 17 C12 -2.1343 0.1082 1.1629 C.2 1 noname -0.0595 18 C13 5.5992 1.6271 -3.0727 C.3 1 noname 0.0948 19 C14 -1.1644 -0.9385 1.2952 C.2 1 noname -0.0588 20 C15 5.8153 0.2043 -2.8266 C.2 1 noname 0.1489 21 C16 6.8855 2.2517 -3.6170 C.3 1 noname -0.0240 22 O4 5.1206 -0.6459 -3.4241 O.2 1 noname -0.2478 23 O5 6.7656 -0.1931 -1.9539 O.3 1 noname -0.2024 24 C17 6.6589 3.7427 -3.8748 C.3 1 noname -0.0259 25 C18 6.9758 -1.5769 -1.7146 C.3 1 noname 0.0536 26 C19 7.8863 4.3388 -4.3942 C.2 1 noname -0.0549 27 C20 6.7387 -1.8802 -0.2338 C.3 1 noname -0.0409 28 C21 7.9238 5.6930 -4.7052 C.2 1 noname -0.0572 29 C22 9.0175 3.5520 -4.5778 C.2 1 noname -0.0572 30 C23 9.0924 6.2605 -5.1998 C.2 1 noname -0.0605 31 C24 10.1860 4.1195 -5.0723 C.2 1 noname -0.0605 32 C25 10.2235 5.4737 -5.3833 C.2 1 noname -0.0616 33 H1 1.3589 4.1255 -1.5274 H 1 noname 0.2213 34 H2 0.0770 1.3320 -3.2917 H 1 noname 0.0584 35 H3 -0.1924 3.1424 -0.8684 H 1 noname 0.0338 36 H4 -1.5345 2.4568 -2.0055 H 1 noname 0.0338 37 H5 1.4561 -0.6607 -1.8364 H 1 noname 0.0486 38 H6 2.2899 0.2350 -0.3988 H 1 noname 0.0486 39 H7 4.1696 0.6224 -1.1647 H 1 noname 0.0559 40 H8 -2.7131 1.9346 0.0787 H 1 noname 0.0625 41 H9 5.7417 3.0391 -1.3849 H 1 noname 0.1237 42 H10 3.3870 1.6280 0.7627 H 1 noname 0.0251 43 H11 4.4381 3.0035 0.3485 H 1 noname 0.0251 44 H12 2.7316 3.0035 -0.1576 H 1 noname 0.0251 45 H13 0.7540 -1.7287 0.5865 H 1 noname 0.0626 46 H14 -3.0207 0.1038 1.7972 H 1 noname 0.0622 47 H15 4.7689 1.7285 -3.7715 H 1 noname 0.0574 48 H16 -1.3298 -1.7509 2.0029 H 1 noname 0.0622 49 H17 7.6304 2.1790 -2.8246 H 1 noname 0.0291 50 H18 7.0739 1.7899 -4.5862 H 1 noname 0.0291 51 H19 5.9219 3.8305 -4.6731 H 1 noname 0.0316 52 H20 6.4784 4.2197 -2.9115 H 1 noname 0.0316 53 H21 6.2079 -2.0918 -2.2919 H 1 noname 0.0570 54 H22 8.0296 -1.7525 -1.9307 H 1 noname 0.0570 55 H23 6.7146 -2.9595 -0.0834 H 1 noname 0.0254 56 H24 7.5450 -1.4486 0.3591 H 1 noname 0.0254 57 H25 5.7875 -1.4486 0.0776 H 1 noname 0.0254 58 H26 7.0368 6.3100 -4.5613 H 1 noname 0.0625 59 H27 8.9881 2.4900 -4.3339 H 1 noname 0.0625 60 H28 9.1217 7.3224 -5.4436 H 1 noname 0.0622 61 H29 11.0730 3.5025 -5.2162 H 1 noname 0.0622 62 H30 11.1398 5.9187 -5.7711 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 9 13 1 13 9 12 2 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 18 14 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 26 28 2 30 26 29 1 31 28 30 1 32 29 31 2 33 30 32 2 34 31 32 1 35 3 33 1 36 4 34 1 37 6 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 11 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 21 49 1 52 21 50 1 53 24 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 27 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 30 60 1 63 31 61 1 64 32 62 1 @SUBSTRUCTURE 1 noname 1