@MOLECULE DB01102 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2675 0.2708 0.6008 O.3 1 noname -0.2759 2 C1 -2.0118 0.6589 0.2925 C.2 1 noname 0.0254 3 C2 -0.9718 -0.2628 0.3252 C.2 1 noname 0.0226 4 C3 -1.7589 1.9801 -0.0575 C.2 1 noname -0.0120 5 O2 -1.2174 -1.5460 0.6651 O.3 1 noname -0.2762 6 C4 0.3212 0.1368 0.0078 C.2 1 noname -0.0209 7 C5 -0.4659 2.3796 -0.3749 C.2 1 noname -0.0457 8 C6 0.5741 1.4580 -0.3423 C.2 1 noname -0.0521 9 C7 -0.2003 3.7674 -0.7426 C.3 1 noname 0.0916 10 O3 -1.3495 4.3198 -1.3677 O.3 1 noname -0.3870 11 C8 0.1335 4.5731 0.5145 C.3 1 noname 0.0256 12 N1 0.3995 5.9628 0.1463 N.3 1 noname -0.3137 13 C9 0.7184 6.7327 1.3475 C.3 1 noname -0.0047 14 C10 0.9968 8.1870 0.9622 C.3 1 noname -0.0403 15 C11 1.3306 8.9927 2.2193 C.3 1 noname -0.0480 16 C12 1.6090 10.4470 1.8340 C.3 1 noname 0.0032 17 C13 1.9274 11.2158 3.0336 C.2 1 noname -0.0692 18 C14 2.2185 12.5713 2.9334 C.2 1 noname -0.0550 19 C15 1.9396 10.5924 4.2759 C.2 1 noname -0.0550 20 C16 2.5217 13.3033 4.0755 C.2 1 noname -0.0341 21 C17 2.2428 11.3244 5.4179 C.2 1 noname -0.0341 22 C18 2.5339 12.6799 5.3177 C.2 1 noname -0.0099 23 O4 2.8283 13.3908 6.4270 O.3 1 noname -0.2872 24 H1 -3.3677 0.2398 1.5550 H 1 noname 0.2183 25 H2 -2.5744 2.7028 -0.0831 H 1 noname 0.0654 26 H3 -1.2328 -1.6263 1.6217 H 1 noname 0.2183 27 H4 1.1367 -0.5859 0.0334 H 1 noname 0.0651 28 H5 1.5880 1.7713 -0.5912 H 1 noname 0.0627 29 H6 0.5998 3.7893 -1.4825 H 1 noname 0.0665 30 H7 -1.9675 4.6168 -0.6958 H 1 noname 0.2109 31 H8 -0.7599 4.5937 1.1386 H 1 noname 0.0458 32 H9 1.0695 4.1843 0.9153 H 1 noname 0.0458 33 H10 0.3679 6.3335 -0.7927 H 1 noname 0.1223 34 H11 -0.1835 6.7216 1.9595 H 1 noname 0.0427 35 H12 1.6459 6.3122 1.7362 H 1 noname 0.0427 36 H13 1.8945 8.1823 0.3439 H 1 noname 0.0279 37 H14 0.0650 8.5917 0.5672 H 1 noname 0.0279 38 H15 0.4329 8.9973 2.8376 H 1 noname 0.0270 39 H16 2.2624 8.5879 2.6143 H 1 noname 0.0270 40 H17 2.5110 10.4586 1.2223 H 1 noname 0.0316 41 H18 0.6816 10.8679 1.4456 H 1 noname 0.0316 42 H19 2.2090 13.0602 1.9593 H 1 noname 0.0626 43 H20 1.7113 9.5294 4.3544 H 1 noname 0.0626 44 H21 2.7500 14.3663 3.9969 H 1 noname 0.0650 45 H22 2.2523 10.8355 6.3921 H 1 noname 0.0650 46 H23 3.0204 12.7899 7.1506 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 2 19 17 19 1 20 18 20 1 21 19 21 2 22 20 22 2 23 21 22 1 24 22 23 1 25 1 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 16 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 23 46 1 @SUBSTRUCTURE 1 noname 1