@MOLECULE DB01941 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.0797 4.1824 5.1440 O.2 1 noname -0.2581 2 C1 6.5435 4.0810 3.9877 C.2 1 noname 0.0911 3 O2 7.7460 4.6194 3.6931 O.3 1 noname -0.2180 4 C2 5.8211 3.4140 3.0052 C.2 1 noname 0.0235 5 C3 6.3429 3.2968 1.6936 C.2 1 noname 0.0490 6 C4 4.5498 2.8435 3.3121 C.2 1 noname 0.0126 7 N1 5.5719 2.6292 0.7595 N.2 1 noname -0.2376 8 C5 3.7916 2.1375 2.3418 C.2 1 noname -0.0075 9 C6 4.3332 2.0378 1.0183 C.2 1 noname 0.0278 10 C7 3.5497 1.3518 -0.0678 C.3 1 noname 0.0696 11 C8 2.2919 1.9922 -0.6488 C.2 1 noname -0.0616 12 C9 3.3372 -0.1740 0.1646 C.3 1 noname -0.0366 13 C10 4.3812 0.2939 -0.8388 C.3 1 noname -0.0366 14 C11 1.5439 2.8794 0.1869 C.2 1 noname -0.0564 15 C12 1.7726 1.6759 -1.9521 C.2 1 noname -0.0550 16 C13 0.2632 3.3837 -0.1451 C.2 1 noname -0.0654 17 C14 2.1357 3.2893 1.4571 C.3 1 noname -0.0012 18 C15 0.4792 2.1421 -2.3063 C.2 1 noname -0.0616 19 C16 -0.2797 2.9579 -1.3845 C.2 1 noname -0.0550 20 C17 -0.1196 1.6665 -3.5733 C.3 1 noname 0.0166 21 C18 -1.7174 3.2799 -1.5979 C.3 1 noname 0.0176 22 C19 -1.5925 1.2457 -3.3050 C.3 1 noname -0.0432 23 C20 -0.0916 2.7952 -4.6059 C.3 1 noname -0.0558 24 C21 0.7298 0.5391 -4.1636 C.3 1 noname -0.0558 25 C22 -2.4259 2.4162 -2.6956 C.3 1 noname -0.0432 26 C23 -1.8619 4.7632 -1.9441 C.3 1 noname -0.0558 27 C24 -2.3997 3.0969 -0.2408 C.3 1 noname -0.0558 28 H1 8.2113 4.8277 4.5066 H 1 noname 0.2216 29 H2 7.3115 3.7091 1.4109 H 1 noname 0.0847 30 H3 4.1454 2.9503 4.3187 H 1 noname 0.0632 31 H4 2.8324 1.6901 2.6025 H 1 noname 0.0642 32 H5 3.7307 -0.5688 1.1013 H 1 noname 0.0280 33 H6 2.4289 -0.5958 -0.2658 H 1 noname 0.0280 34 H7 4.1162 0.1589 -1.8874 H 1 noname 0.0280 35 H8 5.4180 0.1859 -0.5204 H 1 noname 0.0280 36 H9 2.3531 1.0891 -2.6639 H 1 noname 0.0629 37 H10 -0.2750 4.0621 0.5168 H 1 noname 0.0628 38 H11 2.4048 2.4049 2.0347 H 1 noname 0.0280 39 H12 3.0288 3.8844 1.2666 H 1 noname 0.0280 40 H13 1.4153 3.8844 2.0183 H 1 noname 0.0280 41 H14 -2.0306 1.0319 -4.2799 H 1 noname 0.0276 42 H15 -1.5530 0.4676 -2.5428 H 1 noname 0.0276 43 H16 -0.0679 3.7566 -4.0927 H 1 noname 0.0239 44 H17 0.7961 2.6946 -5.2302 H 1 noname 0.0239 45 H18 -0.9833 2.7386 -5.2302 H 1 noname 0.0239 46 H19 1.1701 -0.0453 -3.3556 H 1 noname 0.0239 47 H20 0.1014 -0.1058 -4.7778 H 1 noname 0.0239 48 H21 1.5230 0.9652 -4.7778 H 1 noname 0.0239 49 H22 -3.2635 1.9368 -2.1890 H 1 noname 0.0276 50 H23 -2.6091 3.0986 -3.5255 H 1 noname 0.0276 51 H24 -1.9188 5.3468 -1.0253 H 1 noname 0.0239 52 H25 -0.9992 5.0860 -2.5268 H 1 noname 0.0239 53 H26 -2.7708 4.9134 -2.5268 H 1 noname 0.0239 54 H27 -2.5065 2.0331 -0.0283 H 1 noname 0.0239 55 H28 -1.7942 3.5636 0.5362 H 1 noname 0.0239 56 H29 -3.3845 3.5636 -0.2633 H 1 noname 0.0239 @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 1 12 10 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 18 20 1 22 18 19 1 23 19 21 1 24 20 22 1 25 20 23 1 26 20 24 1 27 21 25 1 28 21 26 1 29 21 27 1 30 22 25 1 31 3 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 27 56 1 @SUBSTRUCTURE 1 noname 1