@MOLECULE DB07177 55 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6555 -1.0090 2.6150 O.2 1 noname -0.2971 2 C1 -0.1948 -0.6622 1.5059 C.2 1 noname 0.1373 3 C2 1.1008 -1.1057 0.8303 C.3 1 noname 0.0299 4 C3 -0.7872 0.3101 0.4890 C.3 1 noname 0.0331 5 C4 0.7093 -1.2848 -0.6368 C.3 1 noname 0.0137 6 C5 1.5426 -2.4516 1.4083 C.3 1 noname -0.0246 7 C6 -0.3588 -0.2178 -0.8871 C.3 1 noname 0.0680 8 C7 1.8442 -1.0273 -1.4678 C.2 1 noname -0.0443 9 C8 1.7603 -2.3179 2.8153 C.2 1 noname -0.0880 10 O2 -1.4752 -0.8088 -1.5359 O.3 1 noname -0.3919 11 C9 2.3088 -1.9789 -2.2725 C.2 1 noname 0.0172 12 C10 2.1523 -3.3685 3.5304 C.2 1 noname -0.0882 13 C11 3.3881 -1.7341 -3.0629 C.2 1 noname 0.0918 14 C12 2.3700 -3.2347 4.9374 C.3 1 noname -0.0345 15 O3 3.8248 -2.6284 -3.8191 O.2 1 noname -0.3015 16 C13 4.0368 -0.4266 -3.0281 C.3 1 noname 0.0101 17 C14 2.8118 -4.5807 5.5154 C.3 1 noname -0.0405 18 C15 5.4963 -0.5926 -2.6000 C.3 1 noname -0.0460 19 C16 3.0447 -4.4376 7.0208 C.3 1 noname 0.0337 20 C17 6.1761 0.7777 -2.5635 C.3 1 noname -0.0531 21 C18 3.4663 -5.7220 7.5723 C.2 1 noname 0.1348 22 C19 7.6355 0.6117 -2.1355 C.3 1 noname -0.0561 23 O4 3.7110 -5.8277 8.7935 O.2 1 noname -0.2559 24 O5 3.5918 -6.7954 6.7633 O.3 1 noname -0.2189 25 C20 8.3153 1.9819 -2.0990 C.3 1 noname -0.0654 26 H1 1.9169 -0.3968 0.9703 H 1 noname 0.0393 27 H2 -1.8724 0.2288 0.5515 H 1 noname 0.0373 28 H3 -0.3035 1.2754 0.6383 H 1 noname 0.0373 29 H4 0.4007 -2.2974 -0.8966 H 1 noname 0.0380 30 H5 0.7120 -3.1499 1.3053 H 1 noname 0.0317 31 H6 2.5161 -2.6961 0.9831 H 1 noname 0.0317 32 H7 -0.0276 0.5675 -1.5665 H 1 noname 0.0611 33 H8 2.3726 -0.0742 -1.4887 H 1 noname 0.0581 34 H9 1.6229 -1.3842 3.3607 H 1 noname 0.0572 35 H10 -2.0923 -1.1354 -0.8770 H 1 noname 0.2104 36 H11 1.8107 -2.9484 -2.2841 H 1 noname 0.0656 37 H12 2.2898 -4.3022 2.9850 H 1 noname 0.0572 38 H13 3.2006 -2.5364 5.0404 H 1 noname 0.0310 39 H14 1.3966 -2.9902 5.3626 H 1 noname 0.0310 40 H15 4.0344 -0.0633 -4.0557 H 1 noname 0.0350 41 H16 3.5275 0.1401 -2.2485 H 1 noname 0.0350 42 H17 1.9742 -5.2670 5.3904 H 1 noname 0.0275 43 H18 3.7783 -4.8132 5.0682 H 1 noname 0.0275 44 H19 5.4833 -0.9648 -1.5756 H 1 noname 0.0271 45 H20 5.9903 -1.1681 -3.3828 H 1 noname 0.0271 46 H21 3.8871 -3.7602 7.1606 H 1 noname 0.0372 47 H22 2.0831 -4.2140 7.4829 H 1 noname 0.0372 48 H23 6.1890 1.1499 -3.5879 H 1 noname 0.0266 49 H24 5.6821 1.3532 -1.7807 H 1 noname 0.0266 50 H25 7.6226 0.2394 -1.1111 H 1 noname 0.0264 51 H26 8.1295 0.0361 -2.9183 H 1 noname 0.0264 52 H27 3.6846 -7.5886 7.2961 H 1 noname 0.2213 53 H28 8.4659 2.2853 -1.0629 H 1 noname 0.0230 54 H29 9.2795 1.9227 -2.6040 H 1 noname 0.0230 55 H30 7.6849 2.7138 -2.6040 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 1 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 23 2 24 21 24 1 25 22 25 1 26 3 26 1 27 4 27 1 28 4 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 7 32 1 33 8 33 1 34 9 34 1 35 10 35 1 36 11 36 1 37 12 37 1 38 14 38 1 39 14 39 1 40 16 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 18 44 1 45 18 45 1 46 19 46 1 47 19 47 1 48 20 48 1 49 20 49 1 50 22 50 1 51 22 51 1 52 24 52 1 53 25 53 1 54 25 54 1 55 25 55 1 @SUBSTRUCTURE 1 noname 1