@MOLECULE DB07320 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 7.0898 -7.3435 8.7888 O.2 1 noname -0.2597 2 C1 7.4787 -6.2183 8.4081 C.2 1 noname 0.0851 3 O2 8.6671 -5.7364 8.8302 O.3 1 noname -0.2191 4 C2 6.6878 -5.4631 7.5501 C.2 1 noname 0.0075 5 C3 7.1592 -4.1796 7.1317 C.2 1 noname 0.0032 6 C4 5.4377 -5.9984 7.1212 C.2 1 noname 0.0032 7 C5 6.3440 -3.4014 6.2588 C.2 1 noname -0.0129 8 C6 4.6318 -5.2147 6.2514 C.2 1 noname -0.0129 9 C7 5.0669 -3.9071 5.8182 C.2 1 noname -0.0041 10 C8 4.2610 -3.1256 4.9432 C.2 1 noname 0.0397 11 N1 4.5418 -1.8946 4.4299 N.2 1 noname -0.3074 12 C9 3.0574 -3.4681 4.3575 C.2 1 noname 0.0230 13 N2 3.6653 -1.4934 3.5413 N.3 1 noname -0.0330 14 C10 2.7696 -2.4839 3.4641 C.2 1 noname -0.0668 15 C11 2.1150 -4.5889 4.3673 C.3 1 noname 0.0616 16 C12 1.7136 -2.8691 2.6957 C.2 1 noname -0.0302 17 C13 1.3376 -4.1395 3.2219 C.2 1 noname -0.0324 18 C14 1.1598 -2.2708 1.5402 C.2 1 noname -0.0394 19 C15 0.3492 -4.9087 2.5962 C.2 1 noname -0.0442 20 C16 0.1666 -3.0503 0.8880 C.2 1 noname -0.0497 21 C17 -0.2009 -4.3269 1.4237 C.2 1 noname -0.0460 22 C18 -1.2015 -5.1489 0.8035 C.3 1 noname 0.0208 23 N3 -0.5939 -5.8942 -0.2885 N.3 1 noname -0.3099 24 C19 -1.5702 -6.7331 -0.9921 C.3 1 noname 0.0071 25 C20 -2.7888 -5.9494 -1.6591 C.3 1 noname -0.0375 26 C21 -0.6598 -7.5737 -1.9535 C.3 1 noname -0.0375 27 C22 -3.1973 -6.4344 -3.0757 C.3 1 noname -0.0492 28 C23 -0.6053 -7.0205 -3.4028 C.3 1 noname -0.0492 29 C24 -1.9914 -6.6809 -4.0301 C.3 1 noname -0.0441 30 C25 -1.8429 -5.4922 -4.9819 C.3 1 noname -0.0625 31 H1 8.6865 -5.7285 9.7900 H 1 noname 0.2216 32 H2 8.1230 -3.8010 7.4721 H 1 noname 0.0631 33 H3 5.1061 -6.9831 7.4504 H 1 noname 0.0631 34 H4 6.6957 -2.4236 5.9296 H 1 noname 0.0629 35 H5 3.6765 -5.6179 5.9154 H 1 noname 0.0629 36 H6 3.6774 -0.6209 3.0326 H 1 noname 0.1754 37 H7 2.6387 -5.5104 4.1126 H 1 noname 0.0367 38 H8 1.4995 -4.5424 5.2657 H 1 noname 0.0367 39 H9 1.4725 -1.2900 1.1820 H 1 noname 0.0629 40 H10 0.0354 -5.8763 2.9878 H 1 noname 0.0629 41 H11 -0.3097 -2.6718 -0.0165 H 1 noname 0.0626 42 H12 -1.5158 -5.8762 1.5520 H 1 noname 0.0478 43 H13 -1.9320 -4.4713 0.3615 H 1 noname 0.0478 44 H14 0.3855 -5.8364 -0.5286 H 1 noname 0.1228 45 H15 -2.0966 -7.3493 -0.2634 H 1 noname 0.0464 46 H16 -3.6567 -6.1521 -1.0315 H 1 noname 0.0282 47 H17 -2.4462 -4.9244 -1.8008 H 1 noname 0.0282 48 H18 0.3545 -7.4823 -1.5650 H 1 noname 0.0282 49 H19 -1.1277 -8.5552 -2.0303 H 1 noname 0.0282 50 H20 -3.6675 -7.4071 -2.9314 H 1 noname 0.0270 51 H21 -3.7646 -5.6149 -3.5170 H 1 noname 0.0270 52 H22 -0.0734 -6.0717 -3.3328 H 1 noname 0.0270 53 H23 -0.1983 -7.8300 -4.0087 H 1 noname 0.0270 54 H24 -2.2656 -7.5954 -4.5559 H 1 noname 0.0300 55 H25 -1.7285 -4.5755 -4.4033 H 1 noname 0.0233 56 H26 -0.9642 -5.6373 -5.6102 H 1 noname 0.0233 57 H27 -2.7304 -5.4168 -5.6102 H 1 noname 0.0233 @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 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 17 2 21 17 19 1 22 18 20 2 23 19 21 2 24 20 21 1 25 21 22 1 26 22 23 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 1 34 29 30 1 35 3 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 8 35 1 40 13 36 1 41 15 37 1 42 15 38 1 43 18 39 1 44 19 40 1 45 20 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1