@MOLECULE DB01573 53 58 1 SMALL USER_CHARGES @ATOM 1 O1 2.3274 1.9739 -0.7357 O.3 1 noname -0.2587 2 C1 2.6273 1.4622 0.4968 C.2 1 noname 0.0272 3 C2 1.8465 0.8471 -1.5362 C.3 1 noname 0.1042 4 C3 3.2719 2.1064 1.5840 C.2 1 noname 0.0200 5 C4 2.2624 0.1152 0.5839 C.2 1 noname -0.0142 6 C5 1.4528 -0.3277 -0.5651 C.3 1 noname 0.0569 7 C6 2.8166 0.4017 -2.6917 C.3 1 noname 0.0998 8 O2 3.5497 3.4271 1.5483 O.3 1 noname -0.2624 9 C7 3.6169 1.3085 2.7182 C.2 1 noname -0.0262 10 C8 2.7330 -0.7252 1.6395 C.2 1 noname -0.0547 11 C9 1.8465 -1.8123 -0.9649 C.3 1 noname 0.0052 12 C10 -0.0742 -0.2987 -0.2092 C.3 1 noname -0.0273 13 O3 3.7458 1.4149 -3.0497 O.3 1 noname -0.3861 14 C11 3.5501 -0.8333 -2.4253 C.2 1 noname -0.0652 15 C12 4.8388 3.6246 0.9866 C.3 1 noname 0.0786 16 C13 3.3836 -0.0932 2.7387 C.2 1 noname -0.0632 17 C14 2.5828 -2.2067 1.5350 C.3 1 noname 0.0164 18 C15 3.1314 -1.8493 -1.6475 C.2 1 noname -0.0721 19 C16 1.6917 -2.7027 0.3289 C.3 1 noname 0.0206 20 C17 -0.4924 -1.3869 0.8386 C.3 1 noname -0.0008 21 C18 5.1392 5.0528 0.9480 C.2 1 noname -0.0434 22 N1 0.2180 -2.7023 0.6427 N.3 1 noname -0.3023 23 C19 5.3942 5.6769 -0.2676 C.2 1 noname -0.0497 24 C20 5.1703 5.7886 2.1269 C.2 1 noname -0.0497 25 C21 -0.0357 -3.5691 1.7923 C.3 1 noname -0.0130 26 C22 5.6802 7.0366 -0.3043 C.2 1 noname -0.0585 27 C23 5.4563 7.1483 2.0902 C.2 1 noname -0.0585 28 C24 5.7113 7.7724 0.8746 C.2 1 noname -0.0611 29 H1 0.9731 1.2547 -2.0453 H 1 noname 0.0649 30 H2 2.2308 0.2128 -3.5913 H 1 noname 0.0673 31 H3 4.0695 1.7810 3.5899 H 1 noname 0.0651 32 H4 1.2602 -2.2560 -1.7695 H 1 noname 0.0372 33 H5 -0.2508 0.6631 0.2724 H 1 noname 0.0290 34 H6 -0.6006 -0.5522 -1.1294 H 1 noname 0.0290 35 H7 4.1093 1.8112 -2.2544 H 1 noname 0.2110 36 H8 4.5317 -1.0199 -2.8609 H 1 noname 0.0600 37 H9 5.5466 3.1638 1.6756 H 1 noname 0.0623 38 H10 4.7790 3.2788 -0.0454 H 1 noname 0.0623 39 H11 3.7036 -0.6835 3.5974 H 1 noname 0.0626 40 H12 3.5932 -2.5704 1.3480 H 1 noname 0.0332 41 H13 2.0609 -2.4926 2.4482 H 1 noname 0.0332 42 H14 3.8221 -2.6890 -1.5717 H 1 noname 0.0577 43 H15 2.0092 -3.7318 0.1610 H 1 noname 0.0476 44 H16 -0.1641 -1.0261 1.8134 H 1 noname 0.0430 45 H17 -1.5467 -1.6017 0.6637 H 1 noname 0.0430 46 H18 5.3698 5.0999 -1.1921 H 1 noname 0.0626 47 H19 4.9704 5.2992 3.0802 H 1 noname 0.0626 48 H20 0.0326 -4.6121 1.4830 H 1 noname 0.0394 49 H21 0.7047 -3.3708 2.5673 H 1 noname 0.0394 50 H22 -1.0334 -3.3708 2.1838 H 1 noname 0.0394 51 H23 5.8801 7.5259 -1.2576 H 1 noname 0.0622 52 H24 5.4807 7.7253 3.0147 H 1 noname 0.0622 53 H25 5.9356 8.8386 0.8458 H 1 noname 0.0622 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 9 16 2 17 10 17 1 18 10 16 1 19 11 18 1 20 11 19 1 21 12 20 1 22 14 18 2 23 15 21 1 24 17 19 1 25 19 22 1 26 20 22 1 27 21 23 2 28 21 24 1 29 22 25 1 30 23 26 1 31 24 27 2 32 26 28 2 33 27 28 1 34 3 29 1 35 7 30 1 36 9 31 1 37 11 32 1 38 12 33 1 39 12 34 1 40 13 35 1 41 14 36 1 42 15 37 1 43 15 38 1 44 16 39 1 45 17 40 1 46 17 41 1 47 18 42 1 48 19 43 1 49 20 44 1 50 20 45 1 51 23 46 1 52 24 47 1 53 25 48 1 54 25 49 1 55 25 50 1 56 26 51 1 57 27 52 1 58 28 53 1 @SUBSTRUCTURE 1 noname 1