@MOLECULE 119026161 30 34 1 SMALL USER_CHARGES @ATOM 1 O1 0.2401 -3.5180 -0.7787 O.3 1 noname -0.3005 2 O2 1.3085 1.6789 0.2155 O.3 1 noname -0.3005 3 O3 3.4831 -0.4130 0.6814 O.2 1 noname -0.2772 4 O4 -1.8058 -1.8159 0.6867 O.2 1 noname -0.2772 5 C1 -0.1671 -0.0434 0.3162 C.2 1 noname 0.0852 6 C2 1.7809 -1.9644 -0.1339 C.2 1 noname 0.0852 7 C3 1.1896 0.3301 0.3352 C.2 1 noname 0.1339 8 C4 0.4137 -2.3162 -0.1700 C.2 1 noname 0.1339 9 C5 -0.8883 1.1215 0.1066 C.2 1 noname 0.0360 10 C6 2.4449 -2.9786 -0.8052 C.2 1 noname 0.0360 11 C7 -0.6687 -1.4439 0.3246 C.2 1 noname 0.1324 12 C8 2.3043 -0.6495 0.3393 C.2 1 noname 0.1324 13 C9 0.0563 2.1778 0.0687 C.2 1 noname 0.0581 14 C10 1.4792 -3.9522 -1.1388 C.2 1 noname 0.0581 15 C11 -2.2748 1.3216 -0.1456 C.2 1 noname -0.0250 16 C12 3.7959 -3.0464 -1.2844 C.2 1 noname -0.0250 17 C13 -0.3462 3.5216 -0.1908 C.2 1 noname -0.0013 18 C14 1.8182 -5.1297 -1.8745 C.2 1 noname -0.0013 19 C15 4.1079 -4.1522 -2.1209 C.2 1 noname -0.0510 20 C16 -2.6767 2.6567 -0.4431 C.2 1 noname -0.0510 21 C17 3.1499 -5.1857 -2.3844 C.2 1 noname -0.0432 22 C18 -1.7342 3.7337 -0.4567 C.2 1 noname -0.0432 23 H1 -2.9438 0.5523 -0.1151 H 1 noname 0.0630 24 H2 4.4916 -2.3420 -1.0390 H 1 noname 0.0630 25 H3 0.3225 4.2917 -0.1867 H 1 noname 0.0650 26 H4 1.1490 -5.8844 -2.0259 H 1 noname 0.0650 27 H5 -3.6568 2.8484 -0.6506 H 1 noname 0.0622 28 H6 5.0344 -4.2119 -2.5433 H 1 noname 0.0622 29 H7 -2.0619 4.6777 -0.6617 H 1 noname 0.0623 30 H8 3.4284 -5.9850 -2.9535 H 1 noname 0.0623 @BOND 1 1 8 1 2 1 14 1 3 2 7 1 4 2 13 1 5 3 12 2 6 4 11 2 7 5 7 2 8 5 9 1 9 5 11 1 10 6 8 2 11 6 10 1 12 6 12 1 13 7 12 1 14 8 11 1 15 9 13 1 16 9 15 2 17 10 14 1 18 10 16 2 19 13 17 2 20 14 18 2 21 15 20 1 22 15 23 1 23 16 19 1 24 16 24 1 25 17 22 1 26 17 25 1 27 18 21 1 28 18 26 1 29 19 21 2 30 19 28 1 31 20 22 2 32 20 27 1 33 21 30 1 34 22 29 1 @SUBSTRUCTURE 1 noname 1