@MOLECULE DB04039 46 45 1 SMALL USER_CHARGES @ATOM 1 O1 5.6146 -6.2200 0.3488 O.2 1 noname -0.2534 2 C1 6.1983 -5.1191 0.4488 C.2 1 noname 0.1385 3 O2 6.9193 -4.8354 1.5542 O.3 1 noname -0.2169 4 C2 6.1001 -4.1402 -0.6299 C.3 1 noname 0.0922 5 C3 5.4957 -2.9129 -0.1199 C.2 1 noname 0.1396 6 O3 6.2190 -2.0094 0.3523 O.2 1 noname -0.2961 7 C4 4.0464 -2.7410 -0.1614 C.3 1 noname 0.0066 8 C5 3.6773 -1.3790 0.4297 C.3 1 noname -0.0464 9 C6 2.1585 -1.1988 0.3862 C.3 1 noname -0.0529 10 C7 1.7894 0.1633 0.9773 C.3 1 noname -0.0533 11 C8 0.2707 0.3434 0.9338 C.3 1 noname -0.0533 12 C9 -0.0985 1.7055 1.5249 C.3 1 noname -0.0533 13 C10 -1.6172 1.8856 1.4814 C.3 1 noname -0.0533 14 C11 -1.9864 3.2477 2.0724 C.3 1 noname -0.0533 15 C12 -3.5051 3.4279 2.0290 C.3 1 noname -0.0533 16 C13 -3.8742 4.7900 2.6200 C.3 1 noname -0.0535 17 C14 -5.3930 4.9701 2.5766 C.3 1 noname -0.0561 18 C15 -5.7621 6.3322 3.1676 C.3 1 noname -0.0654 19 H1 7.1942 -5.6530 1.9756 H 1 noname 0.2213 20 H2 7.1201 -3.8907 -0.9222 H 1 noname 0.0453 21 H3 5.4074 -4.5502 -1.3649 H 1 noname 0.0453 22 H4 3.7765 -2.7258 -1.2173 H 1 noname 0.0346 23 H5 3.6347 -3.5074 0.4954 H 1 noname 0.0346 24 H6 3.9610 -1.4051 1.4818 H 1 noname 0.0271 25 H7 4.1028 -0.6235 -0.2309 H 1 noname 0.0271 26 H8 1.8748 -1.1726 -0.6659 H 1 noname 0.0267 27 H9 1.7330 -1.9542 1.0468 H 1 noname 0.0267 28 H10 2.0732 0.1371 2.0294 H 1 noname 0.0266 29 H11 2.2149 0.9187 0.3167 H 1 noname 0.0266 30 H12 -0.0131 0.3696 -0.1183 H 1 noname 0.0266 31 H13 -0.1548 -0.4120 1.5944 H 1 noname 0.0266 32 H14 0.1853 1.6793 2.5769 H 1 noname 0.0266 33 H15 0.3270 2.4609 0.8643 H 1 noname 0.0266 34 H16 -1.9010 1.9118 0.4293 H 1 noname 0.0266 35 H17 -2.0427 1.1302 2.1420 H 1 noname 0.0266 36 H18 -1.7026 3.2215 3.1245 H 1 noname 0.0266 37 H19 -1.5609 4.0032 1.4118 H 1 noname 0.0266 38 H20 -3.7889 3.4541 0.9769 H 1 noname 0.0266 39 H21 -3.9306 2.6725 2.6896 H 1 noname 0.0266 40 H22 -3.5905 4.7638 3.6721 H 1 noname 0.0266 41 H23 -3.4487 5.5454 1.9594 H 1 noname 0.0266 42 H24 -5.6767 4.9963 1.5245 H 1 noname 0.0264 43 H25 -5.8185 4.2147 3.2372 H 1 noname 0.0264 44 H26 -5.7459 6.2725 4.2559 H 1 noname 0.0230 45 H27 -5.0427 7.0800 2.8340 H 1 noname 0.0230 46 H28 -6.7607 6.6144 2.8340 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 17 42 1 42 17 43 1 43 18 44 1 44 18 45 1 45 18 46 1 @SUBSTRUCTURE 1 noname 1