@MOLECULE 119057594 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7642 1.1520 0.1579 O.3 1 noname -0.2028 2 O2 -6.9372 0.8794 -0.3328 O.2 1 noname -0.2548 3 C1 -3.9997 -2.3600 -1.7930 C.3 1 noname -0.0104 4 C2 -3.5352 -2.0020 -3.2466 C.3 1 noname -0.0437 5 C3 -2.8073 -2.3950 -0.8932 C.2 1 noname -0.0559 6 C4 -2.7173 -3.1248 -3.8634 C.3 1 noname -0.0487 7 C5 -1.6246 -3.5554 -2.8390 C.3 1 noname -0.0316 8 C6 -1.7553 -3.1418 -1.3917 C.2 1 noname -0.0612 9 C7 -4.7426 -3.7346 -1.6791 C.3 1 noname -0.0558 10 C8 -5.0339 -1.2776 -1.4558 C.3 1 noname -0.0558 11 C9 -2.8077 -1.7728 0.4004 C.2 1 noname -0.0551 12 C10 -0.6314 -3.5911 -0.5740 C.3 1 noname -0.0433 13 C11 -3.0436 -0.5434 0.9688 C.2 1 noname -0.0560 14 C12 -3.4054 0.8361 0.5683 C.3 1 noname 0.0829 15 C13 -2.4556 1.4140 -0.4884 C.3 1 noname -0.0344 16 C14 -6.0518 0.8141 0.5591 C.2 1 noname 0.1403 17 C15 -6.4647 0.3092 1.8853 C.3 1 noname 0.0221 18 H1 -4.3566 -1.7513 -3.9209 H 1 noname 0.0275 19 H2 -2.8816 -1.1269 -3.1935 H 1 noname 0.0275 20 H3 -3.4043 -3.9334 -4.1189 H 1 noname 0.0270 21 H4 -2.3123 -2.7824 -4.8176 H 1 noname 0.0270 22 H5 -1.5554 -4.6402 -2.9471 H 1 noname 0.0312 23 H6 -0.7024 -3.1409 -3.2591 H 1 noname 0.0312 24 H7 -5.3868 -1.4200 -0.4348 H 1 noname 0.0239 25 H8 -5.9315 -1.2316 -2.0948 H 1 noname 0.0239 26 H9 -4.4798 -0.3419 -1.5832 H 1 noname 0.0239 27 H10 -5.0305 -3.9071 -0.6421 H 1 noname 0.0239 28 H11 -5.6342 -3.7187 -2.3059 H 1 noname 0.0239 29 H12 -4.0799 -4.5342 -2.0101 H 1 noname 0.0239 30 H13 -2.5150 -2.4049 1.1060 H 1 noname 0.0623 31 H14 -0.5842 -4.6800 -0.5882 H 1 noname 0.0276 32 H15 -0.7673 -3.2466 0.4511 H 1 noname 0.0276 33 H16 0.2960 -3.1820 -0.9748 H 1 noname 0.0276 34 H17 -2.9440 -0.5435 1.9526 H 1 noname 0.0603 35 H18 -3.2186 1.5234 1.4028 H 1 noname 0.0652 36 H19 -1.4250 1.1939 -0.2098 H 1 noname 0.0260 37 H20 -2.6738 0.9652 -1.4574 H 1 noname 0.0260 38 H21 -2.5929 2.4937 -0.5487 H 1 noname 0.0260 39 H22 -6.2119 1.0447 2.6489 H 1 noname 0.0336 40 H23 -7.5409 0.1364 1.8893 H 1 noname 0.0336 41 H24 -5.9458 -0.6260 2.0956 H 1 noname 0.0336 @BOND 1 1 14 1 2 1 16 1 3 2 16 2 4 3 4 1 5 3 5 1 6 3 9 1 7 3 10 1 8 4 6 1 9 4 18 1 10 4 19 1 11 5 8 2 12 5 11 1 13 6 7 1 14 6 20 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 12 1 20 9 27 1 21 9 28 1 22 9 29 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 13 2 27 11 30 1 28 12 31 1 29 12 32 1 30 12 33 1 31 13 14 1 32 13 34 1 33 14 15 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1 38 16 17 1 39 17 39 1 40 17 40 1 41 17 41 1 @SUBSTRUCTURE 1 noname 1