@MOLECULE DB01395 57 63 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8128 -4.4943 -2.8702 O.2 1 noname -0.3011 2 C1 -1.1903 -4.0339 -1.8889 C.2 1 noname 0.0938 3 C2 -1.7040 -4.0936 -0.5317 C.2 1 noname 0.0238 4 C3 0.1999 -3.3487 -2.0178 C.3 1 noname 0.0110 5 C4 -1.5117 -3.1103 0.3769 C.2 1 noname -0.0318 6 C5 0.4684 -2.2574 -0.9382 C.3 1 noname -0.0366 7 C6 -0.7121 -1.8855 0.0414 C.3 1 noname -0.0073 8 C7 -2.1547 -3.4195 1.6565 C.3 1 noname -0.0159 9 C8 -0.0237 -1.2750 1.3243 C.3 1 noname -0.0288 10 C9 -1.6711 -0.8872 -0.6972 C.3 1 noname -0.0556 11 C10 -1.9099 -2.4504 2.8195 C.3 1 noname -0.0308 12 C11 -3.2424 -2.4289 2.0804 C.3 1 noname -0.0427 13 C12 -1.0195 -1.1824 2.5528 C.3 1 noname -0.0305 14 C13 0.7208 0.0761 1.0823 C.3 1 noname -0.0487 15 C14 -0.2754 -0.7169 3.8447 C.3 1 noname -0.0266 16 C15 1.4548 0.6254 2.2914 C.3 1 noname -0.0445 17 C16 0.7290 0.4832 3.6635 C.3 1 noname 0.0009 18 C17 0.4316 -1.8850 4.5616 C.3 1 noname -0.0316 19 C18 1.7694 0.2121 4.8482 C.3 1 noname 0.0872 20 C19 -0.1403 1.7876 3.7859 C.3 1 noname -0.0566 21 C20 1.6967 -1.3304 5.1657 C.3 1 noname -0.0075 22 C21 0.5331 -1.7372 6.0789 C.3 1 noname -0.0438 23 O2 1.4648 1.0158 6.0040 O.3 1 noname -0.2016 24 C22 3.2778 0.5500 4.6890 C.3 1 noname -0.0131 25 C23 2.5839 1.0262 6.8871 C.2 1 noname 0.1421 26 C24 3.8440 1.0086 6.0341 C.3 1 noname 0.0365 27 O3 2.5383 1.0462 8.1361 O.2 1 noname -0.2536 28 H1 -2.2796 -4.9439 -0.1660 H 1 noname 0.0659 29 H2 0.9350 -4.1331 -1.8377 H 1 noname 0.0350 30 H3 0.1849 -2.8250 -2.9736 H 1 noname 0.0350 31 H4 1.2452 -2.6822 -0.3025 H 1 noname 0.0280 32 H5 0.6659 -1.3486 -1.5067 H 1 noname 0.0280 33 H6 -2.0600 -4.4955 1.5109 H 1 noname 0.0352 34 H7 0.7702 -1.9787 1.5746 H 1 noname 0.0314 35 H8 -2.2283 -0.3072 0.0384 H 1 noname 0.0239 36 H9 -1.0838 -0.2139 -1.3216 H 1 noname 0.0239 37 H10 -2.3674 -1.4470 -1.3216 H 1 noname 0.0239 38 H11 -1.5840 -2.6025 3.8484 H 1 noname 0.0312 39 H12 -3.3962 -1.5824 1.4112 H 1 noname 0.0276 40 H13 -4.0870 -2.8579 2.6195 H 1 noname 0.0276 41 H14 -1.7443 -0.4187 2.2712 H 1 noname 0.0312 42 H15 1.5000 -0.1337 0.3494 H 1 noname 0.0270 43 H16 -0.0514 0.8129 0.8610 H 1 noname 0.0270 44 H17 -1.0852 -0.3540 4.4776 H 1 noname 0.0315 45 H18 2.3570 0.0186 2.3677 H 1 noname 0.0273 46 H19 1.5326 1.6967 2.1057 H 1 noname 0.0273 47 H20 0.1358 -2.7239 3.9316 H 1 noname 0.0310 48 H21 -0.2968 2.0225 4.8387 H 1 noname 0.0237 49 H22 0.3773 2.6159 3.3019 H 1 noname 0.0237 50 H23 -1.1039 1.6288 3.3019 H 1 noname 0.0237 51 H24 2.7550 -1.5914 5.1695 H 1 noname 0.0335 52 H25 -0.0375 -0.9170 6.5145 H 1 noname 0.0273 53 H26 0.6694 -2.6633 6.6374 H 1 noname 0.0273 54 H27 3.7887 -0.3798 4.4390 H 1 noname 0.0302 55 H28 3.3442 1.4059 4.0173 H 1 noname 0.0302 56 H29 4.5083 0.2329 6.4149 H 1 noname 0.0373 57 H30 4.2047 2.0319 5.9294 H 1 noname 0.0373 @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 8 12 1 13 13 9 1 14 9 14 1 15 11 12 1 16 11 13 1 17 15 13 1 18 14 16 1 19 15 17 1 20 15 18 1 21 16 17 1 22 19 17 1 23 17 20 1 24 18 21 1 25 18 22 1 26 19 23 1 27 19 24 1 28 19 21 1 29 21 22 1 30 23 25 1 31 24 26 1 32 25 27 2 33 25 26 1 34 3 28 1 35 4 29 1 36 4 30 1 37 6 31 1 38 6 32 1 39 8 33 1 40 9 34 1 41 10 35 1 42 10 36 1 43 10 37 1 44 11 38 1 45 12 39 1 46 12 40 1 47 13 41 1 48 14 42 1 49 14 43 1 50 15 44 1 51 16 45 1 52 16 46 1 53 18 47 1 54 20 48 1 55 20 49 1 56 20 50 1 57 21 51 1 58 22 52 1 59 22 53 1 60 24 54 1 61 24 55 1 62 26 56 1 63 26 57 1 @SUBSTRUCTURE 1 noname 1