@MOLECULE DB02998 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3796 2.0230 0.9003 O.2 1 noname -0.3007 2 C1 -0.3182 1.6391 0.3631 C.2 1 noname 0.0958 3 C2 0.1391 0.2421 0.4247 C.2 1 noname 0.0299 4 C3 0.6252 2.6097 -0.4268 C.3 1 noname 0.0142 5 C4 1.2720 -0.1875 -0.1731 C.2 1 noname -0.0227 6 C5 1.4743 1.8600 -1.4924 C.3 1 noname -0.0201 7 C6 2.1218 0.7280 -0.7999 C.2 1 noname -0.0398 8 C7 1.6547 -1.5860 -0.0364 C.3 1 noname -0.0269 9 C8 3.4565 0.6504 -0.5741 C.2 1 noname -0.0479 10 C9 3.1183 -1.7425 0.4702 C.3 1 noname -0.0420 11 C10 4.2996 1.7189 -0.8718 C.2 1 noname -0.0595 12 C11 4.0528 -0.5209 0.1531 C.3 1 noname -0.0118 13 C12 5.6368 1.6966 -0.7208 C.2 1 noname -0.0691 14 C13 5.4549 -0.7863 -0.4295 C.3 1 noname -0.0227 15 C14 6.2653 0.5000 -0.2007 C.3 1 noname 0.0177 16 C15 6.4000 -1.7727 0.2367 C.3 1 noname -0.0462 17 C16 7.5968 0.1011 -0.7972 C.3 1 noname 0.0711 18 C17 6.4912 0.6599 1.3040 C.3 1 noname -0.0531 19 C18 7.7862 -1.3115 -0.2330 C.3 1 noname -0.0232 20 O2 8.6153 0.9526 -0.2931 O.3 1 noname -0.3891 21 C19 7.4920 0.0462 -2.3226 C.3 1 noname -0.0352 22 H1 -0.4057 -0.5379 0.9566 H 1 noname 0.0662 23 H2 -0.0249 3.2870 -0.9806 H 1 noname 0.0353 24 H3 1.3344 3.0071 0.2993 H 1 noname 0.0353 25 H4 0.7943 1.4266 -2.2258 H 1 noname 0.0320 26 H5 2.2755 2.5237 -1.8175 H 1 noname 0.0320 27 H6 0.9971 -1.9843 0.7363 H 1 noname 0.0316 28 H7 1.6141 -1.9900 -1.0480 H 1 noname 0.0316 29 H8 3.0472 -1.7887 1.5569 H 1 noname 0.0276 30 H9 3.5305 -2.5848 -0.0854 H 1 noname 0.0276 31 H10 3.8783 2.6486 -1.2543 H 1 noname 0.0622 32 H11 4.1864 -0.1932 1.1840 H 1 noname 0.0355 33 H12 6.1808 2.5978 -1.0039 H 1 noname 0.0582 34 H13 5.2174 -1.1664 -1.4231 H 1 noname 0.0319 35 H14 6.3379 -1.6206 1.3143 H 1 noname 0.0271 36 H15 6.2079 -2.7587 -0.1865 H 1 noname 0.0271 37 H16 6.5608 -0.3242 1.7676 H 1 noname 0.0240 38 H17 7.4170 1.2089 1.4761 H 1 noname 0.0240 39 H18 5.6568 1.2089 1.7404 H 1 noname 0.0240 40 H19 8.4207 -1.2290 0.6494 H 1 noname 0.0296 41 H20 8.0836 -1.9567 -1.0597 H 1 noname 0.0296 42 H21 8.5984 0.9384 0.6666 H 1 noname 0.2108 43 H22 7.4696 -0.9938 -2.6481 H 1 noname 0.0260 44 H23 6.5780 0.5467 -2.6422 H 1 noname 0.0260 45 H24 8.3537 0.5467 -2.7642 H 1 noname 0.0260 @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 2 10 8 10 1 11 9 11 1 12 9 12 1 13 12 10 1 14 11 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 17 21 1 24 17 19 1 25 3 22 1 26 4 23 1 27 4 24 1 28 6 25 1 29 6 26 1 30 8 27 1 31 8 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 21 45 1 @SUBSTRUCTURE 1 noname 1