@MOLECULE DB02154 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6964 5.6657 1.9599 O.2 1 noname -0.2544 2 C1 -0.6809 5.5090 3.1999 C.2 1 noname 0.1370 3 O2 -1.4108 6.3226 3.9924 O.3 1 noname -0.2177 4 C2 0.1699 4.3888 3.8231 C.3 1 noname 0.0613 5 C3 -0.5533 3.2866 4.6703 C.3 1 noname 0.0613 6 C4 1.5590 4.8549 4.3248 C.3 1 noname -0.0148 7 C5 -1.0532 3.6440 6.0918 C.2 1 noname 0.1370 8 C6 -1.5154 2.3647 3.8615 C.3 1 noname -0.0148 9 C7 2.5334 3.7900 4.6697 C.2 1 noname -0.0538 10 O3 -0.6191 3.0179 7.0828 O.2 1 noname -0.2544 11 O4 -1.9578 4.6317 6.2607 O.3 1 noname -0.2177 12 C8 -1.0558 1.7427 2.5863 C.2 1 noname -0.0538 13 C9 2.4487 3.1073 5.9284 C.2 1 noname -0.0140 14 C10 3.5275 3.4473 3.6974 C.2 1 noname -0.0561 15 C11 -2.0811 1.1668 1.7910 C.2 1 noname -0.0140 16 C12 0.3111 1.7586 2.1850 C.2 1 noname -0.0561 17 C13 3.3734 2.0583 6.1543 C.2 1 noname 0.0315 18 C14 4.4698 2.4107 3.9315 C.2 1 noname -0.0172 19 C15 -1.6602 0.5810 0.5730 C.2 1 noname 0.0315 20 C16 0.7199 1.1884 0.9644 C.2 1 noname -0.0172 21 O5 3.4448 1.2500 7.2286 O.3 1 noname -0.2451 22 C17 4.3465 1.7568 5.1876 C.2 1 noname 0.0304 23 O6 -2.3955 -0.0985 -0.3222 O.3 1 noname -0.2451 24 C18 -0.3109 0.6077 0.1972 C.2 1 noname 0.0304 25 C19 4.7152 0.6204 6.9889 C.3 1 noname 0.1587 26 O7 5.1368 0.7607 5.6190 O.3 1 noname -0.2453 27 C20 -1.4134 -0.4814 -1.2918 C.3 1 noname 0.1587 28 O8 -0.0943 -0.0160 -0.9642 O.3 1 noname -0.2453 29 H1 -1.2290 6.1199 4.9130 H 1 noname 0.2213 30 H2 0.3960 3.7971 2.9361 H 1 noname 0.0420 31 H3 0.3003 2.6651 4.9411 H 1 noname 0.0420 32 H4 2.0201 5.3829 3.4901 H 1 noname 0.0324 33 H5 1.3815 5.3740 5.2667 H 1 noname 0.0324 34 H6 -1.7078 1.5080 4.5074 H 1 noname 0.0324 35 H7 -2.3384 3.0072 3.5488 H 1 noname 0.0324 36 H8 -2.0958 4.7824 7.1987 H 1 noname 0.2213 37 H9 1.7103 3.3753 6.6840 H 1 noname 0.0654 38 H10 3.5680 3.9903 2.7532 H 1 noname 0.0626 39 H11 -3.1273 1.1740 2.0968 H 1 noname 0.0654 40 H12 1.0623 2.2181 2.8274 H 1 noname 0.0626 41 H13 5.2314 2.1373 3.2012 H 1 noname 0.0651 42 H14 1.7595 1.1961 0.6370 H 1 noname 0.0651 43 H15 5.4431 1.1656 7.5897 H 1 noname 0.0892 44 H16 4.5621 -0.4462 7.1536 H 1 noname 0.0892 45 H17 -1.3669 -1.5699 -1.2584 H 1 noname 0.0892 46 H18 -1.6914 0.0241 -2.2166 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 9 13 2 13 9 14 1 14 12 15 2 15 12 16 1 16 13 17 1 17 14 18 2 18 15 19 1 19 16 20 2 20 17 21 1 21 17 22 2 22 18 22 1 23 19 23 1 24 19 24 2 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 25 26 1 31 27 28 1 32 3 29 1 33 4 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 8 34 1 38 8 35 1 39 11 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 20 42 1 46 25 43 1 47 25 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1