@MOLECULE DB01708 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -7.7960 -11.2321 -3.8188 O.2 1 noname -0.2972 2 C1 -7.1307 -10.3865 -3.1824 C.2 1 noname 0.1370 3 C2 -7.7014 -9.2152 -2.3726 C.3 1 noname 0.0293 4 C3 -5.5859 -10.3386 -3.0738 C.3 1 noname 0.0069 5 C4 -6.5139 -8.2237 -2.5568 C.3 1 noname -0.0252 6 C5 -8.9787 -8.6359 -3.0521 C.3 1 noname -0.0403 7 C6 -8.0505 -9.7097 -0.9322 C.3 1 noname -0.0524 8 C7 -5.2222 -9.0375 -2.3416 C.3 1 noname -0.0423 9 C8 -6.7760 -6.8156 -1.9332 C.3 1 noname -0.0305 10 C9 -9.2929 -7.1630 -2.6595 C.3 1 noname -0.0484 11 C10 -8.0357 -6.2002 -2.6577 C.3 1 noname -0.0288 12 C11 -5.5478 -5.8825 -2.0516 C.3 1 noname -0.0313 13 C12 -8.2881 -4.6660 -2.2919 C.3 1 noname -0.0083 14 C13 -5.8258 -4.4767 -1.8492 C.2 1 noname -0.0777 15 C14 -7.0408 -3.9058 -1.9352 C.2 1 noname -0.0720 16 C15 -8.9327 -4.0469 -3.5989 C.3 1 noname -0.0414 17 C16 -9.2925 -4.5174 -1.1075 C.3 1 noname -0.0556 18 C17 -7.0068 -2.4362 -1.8701 C.3 1 noname -0.0052 19 C18 -8.3056 -2.7220 -4.1537 C.3 1 noname -0.0258 20 C19 -7.9317 -1.7845 -2.9586 C.3 1 noname 0.0579 21 O2 -9.1186 -1.3036 -2.3450 O.3 1 noname -0.3927 22 H1 -5.2785 -11.1646 -2.4324 H 1 noname 0.0346 23 H2 -5.1904 -10.2585 -4.0863 H 1 noname 0.0346 24 H3 -6.3586 -7.8333 -3.5626 H 1 noname 0.0316 25 H4 -8.7648 -8.6184 -4.1207 H 1 noname 0.0277 26 H5 -9.8116 -9.2277 -2.6726 H 1 noname 0.0277 27 H6 -8.0551 -10.7995 -0.9133 H 1 noname 0.0240 28 H7 -7.3051 -9.3373 -0.2296 H 1 noname 0.0240 29 H8 -9.0350 -9.3373 -0.6488 H 1 noname 0.0240 30 H9 -5.1188 -9.2540 -1.2783 H 1 noname 0.0274 31 H10 -4.4090 -8.5510 -2.8802 H 1 noname 0.0274 32 H11 -6.9445 -6.9181 -0.8612 H 1 noname 0.0312 33 H12 -9.9554 -6.7912 -3.4412 H 1 noname 0.0270 34 H13 -9.6393 -7.2073 -1.6270 H 1 noname 0.0270 35 H14 -7.7919 -6.1571 -3.7193 H 1 noname 0.0314 36 H15 -4.8729 -6.1429 -1.2362 H 1 noname 0.0313 37 H16 -5.2036 -5.9422 -3.0841 H 1 noname 0.0313 38 H17 -5.0327 -3.7700 -1.6050 H 1 noname 0.0575 39 H18 -8.7613 -4.7861 -4.3814 H 1 noname 0.0276 40 H19 -9.9506 -3.7776 -3.3172 H 1 noname 0.0276 41 H20 -9.5898 -5.5057 -0.7570 H 1 noname 0.0239 42 H21 -8.8160 -3.9713 -0.2934 H 1 noname 0.0239 43 H22 -10.1735 -3.9713 -1.4447 H 1 noname 0.0239 44 H23 -7.4232 -2.1856 -0.8945 H 1 noname 0.0339 45 H24 -5.9786 -2.1651 -2.1098 H 1 noname 0.0339 46 H25 -7.3708 -2.9958 -4.6429 H 1 noname 0.0293 47 H26 -9.0880 -2.2148 -4.7184 H 1 noname 0.0293 48 H27 -7.4276 -0.9056 -3.3607 H 1 noname 0.0603 49 H28 -9.0235 -1.3422 -1.3905 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 13 17 1 19 14 15 2 20 15 18 1 21 16 19 1 22 18 20 1 23 19 20 1 24 20 21 1 25 4 22 1 26 4 23 1 27 5 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 14 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 @SUBSTRUCTURE 1 noname 1