@MOLECULE DB01536 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.7414 0.7635 -4.5109 O.2 1 noname -0.3012 2 C1 2.0194 0.7682 -3.2922 C.2 1 noname 0.0936 3 C2 1.9732 -0.4120 -2.4364 C.2 1 noname 0.0227 4 C3 2.4580 2.0351 -2.4996 C.3 1 noname 0.0110 5 C4 1.4897 -0.3749 -1.1745 C.2 1 noname -0.0341 6 C5 1.8812 2.1174 -1.0452 C.3 1 noname -0.0366 7 C6 0.9835 0.9086 -0.5630 C.3 1 noname -0.0076 8 C7 1.6245 -1.6498 -0.4666 C.3 1 noname -0.0307 9 C8 0.9843 0.8761 1.0139 C.3 1 noname -0.0290 10 C9 -0.4775 1.1820 -1.0205 C.3 1 noname -0.0556 11 C10 0.7434 -1.7611 0.7959 C.3 1 noname -0.0461 12 C11 0.6450 -0.5047 1.7104 C.3 1 noname -0.0336 13 C12 0.4417 2.0919 1.8533 C.3 1 noname -0.0484 14 C13 1.5490 -0.4946 2.9809 C.3 1 noname -0.0255 15 C14 0.8957 2.0083 3.3507 C.3 1 noname -0.0403 16 C15 1.2051 0.6136 3.9880 C.3 1 noname 0.0293 17 C16 1.7795 -1.6479 3.9554 C.3 1 noname -0.0423 18 C17 2.5765 0.5395 4.6893 C.2 1 noname 0.1370 19 C18 0.0537 0.0864 4.8466 C.3 1 noname -0.0524 20 C19 2.7779 -0.9684 4.9135 C.3 1 noname 0.0069 21 O2 3.3403 1.4788 5.0006 O.2 1 noname -0.2972 22 H1 2.3247 -1.3907 -2.7631 H 1 noname 0.0659 23 H2 3.5389 1.9513 -2.3870 H 1 noname 0.0350 24 H3 2.0301 2.8808 -3.0379 H 1 noname 0.0350 25 H4 2.7553 2.1054 -0.3942 H 1 noname 0.0280 26 H5 1.2192 2.9833 -1.0530 H 1 noname 0.0280 27 H6 1.2626 -2.3989 -1.1708 H 1 noname 0.0313 28 H7 2.6612 -1.6734 -0.1307 H 1 noname 0.0313 29 H8 2.0611 1.0376 1.0639 H 1 noname 0.0314 30 H9 -1.1160 1.3015 -0.1452 H 1 noname 0.0239 31 H10 -0.5065 2.0929 -1.6185 H 1 noname 0.0239 32 H11 -0.8339 0.3433 -1.6185 H 1 noname 0.0239 33 H12 -0.2668 -1.9218 0.4195 H 1 noname 0.0273 34 H13 1.2249 -2.5242 1.4075 H 1 noname 0.0273 35 H14 -0.4066 -0.6100 1.9773 H 1 noname 0.0309 36 H15 0.9124 2.9846 1.4415 H 1 noname 0.0270 37 H16 -0.6445 2.0017 1.8587 H 1 noname 0.0270 38 H17 2.4416 -0.4463 2.3571 H 1 noname 0.0316 39 H18 1.8472 2.5392 3.3794 H 1 noname 0.0277 40 H19 0.0442 2.3850 3.9174 H 1 noname 0.0277 41 H20 0.8510 -1.8450 4.4913 H 1 noname 0.0274 42 H21 2.2868 -2.4561 3.4285 H 1 noname 0.0274 43 H22 0.3046 0.2013 5.9010 H 1 noname 0.0240 44 H23 -0.8524 0.6504 4.6252 H 1 noname 0.0240 45 H24 -0.1114 -0.9680 4.6252 H 1 noname 0.0240 46 H25 2.4682 -1.1963 5.9334 H 1 noname 0.0346 47 H26 3.7843 -1.2216 4.5800 H 1 noname 0.0346 @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 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 2 24 18 20 1 25 3 22 1 26 4 23 1 27 4 24 1 28 6 25 1 29 6 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 @SUBSTRUCTURE 1 noname 1