@MOLECULE DB06870 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3509 1.9937 0.9855 O.2 1 noname -0.3007 2 C1 -0.2926 1.6305 0.4283 C.2 1 noname 0.0958 3 C2 0.1112 0.2185 0.3417 C.2 1 noname 0.0299 4 C3 0.7037 2.6451 -0.2306 C.3 1 noname 0.0142 5 C4 1.2407 -0.1862 -0.2796 C.2 1 noname -0.0227 6 C5 1.5483 1.9857 -1.3577 C.3 1 noname -0.0201 7 C6 2.1378 0.7591 -0.7844 C.2 1 noname -0.0398 8 C7 1.5683 -1.6052 -0.2931 C.3 1 noname -0.0269 9 C8 3.4632 0.6047 -0.5443 C.2 1 noname -0.0479 10 C9 3.0133 -1.8743 0.2195 C.3 1 noname -0.0420 11 C10 4.3517 1.6657 -0.7052 C.2 1 noname -0.0594 12 C11 3.9992 -0.6627 0.0581 C.3 1 noname -0.0118 13 C12 5.6835 1.5743 -0.5331 C.2 1 noname -0.0690 14 C13 5.4034 -0.9165 -0.5247 C.3 1 noname -0.0225 15 C14 6.2554 0.3036 -0.1387 C.3 1 noname 0.0205 16 C15 6.2961 -2.0071 0.0442 C.3 1 noname -0.0462 17 C16 7.5844 -0.0785 -0.7515 C.3 1 noname 0.0739 18 C17 6.4530 0.2864 1.3784 C.3 1 noname -0.0439 19 C18 7.7087 -1.5514 -0.3455 C.3 1 noname -0.0230 20 O2 8.6221 0.6711 -0.1368 O.3 1 noname -0.3888 21 C19 7.5121 0.0405 -2.2752 C.3 1 noname -0.0261 22 C20 7.3975 1.4202 1.7825 C.3 1 noname -0.0644 23 C21 8.8618 -0.3485 -2.8818 C.3 1 noname -0.0626 24 H1 -0.4739 -0.5938 0.7729 H 1 noname 0.0662 25 H2 0.0917 3.4047 -0.7170 H 1 noname 0.0353 26 H3 1.4105 2.9313 0.5482 H 1 noname 0.0353 27 H4 0.8695 1.6634 -2.1473 H 1 noname 0.0320 28 H5 2.3806 2.6493 -1.5918 H 1 noname 0.0320 29 H6 0.8792 -2.0607 0.4180 H 1 noname 0.0316 30 H7 1.5356 -1.8924 -1.3441 H 1 noname 0.0316 31 H8 2.9161 -2.0381 1.2927 H 1 noname 0.0276 32 H9 3.4066 -2.6652 -0.4192 H 1 noname 0.0276 33 H10 3.9739 2.6480 -0.9889 H 1 noname 0.0622 34 H11 4.1216 -0.4569 1.1215 H 1 noname 0.0355 35 H12 6.2666 2.4793 -0.7036 H 1 noname 0.0583 36 H13 5.1745 -1.1743 -1.5587 H 1 noname 0.0319 37 H14 6.2153 -1.9733 1.1307 H 1 noname 0.0271 38 H15 6.0773 -2.9317 -0.4900 H 1 noname 0.0271 39 H16 5.4840 0.5100 1.8245 H 1 noname 0.0274 40 H17 6.9613 -0.6473 1.6189 H 1 noname 0.0274 41 H18 8.3257 -1.5924 0.5521 H 1 noname 0.0296 42 H19 8.0006 -2.1120 -1.2336 H 1 noname 0.0296 43 H20 8.5383 0.6105 0.8176 H 1 noname 0.2108 44 H21 6.7890 -0.7011 -2.6148 H 1 noname 0.0293 45 H22 7.3578 1.0955 -2.5014 H 1 noname 0.0293 46 H23 7.4480 1.4809 2.8696 H 1 noname 0.0231 47 H24 8.3925 1.2242 1.3829 H 1 noname 0.0231 48 H25 7.0248 2.3634 1.3829 H 1 noname 0.0231 49 H26 9.5738 -0.5538 -2.0824 H 1 noname 0.0231 50 H27 8.7400 -1.2397 -3.4975 H 1 noname 0.0231 51 H28 9.2330 0.4707 -3.4975 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 2 10 8 10 1 11 9 11 1 12 9 12 1 13 12 10 1 14 11 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 17 21 1 24 17 19 1 25 18 22 1 26 21 23 1 27 3 24 1 28 4 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 16 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 @SUBSTRUCTURE 1 noname 1