@MOLECULE DB01210 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.6000 -1.5062 -0.3690 O.2 1 noname -0.2970 2 C1 1.1869 -0.3310 -0.2650 C.2 1 noname 0.0975 3 C2 0.0350 0.0511 0.5944 C.2 1 noname -0.0049 4 C3 1.8294 0.8621 -1.0210 C.3 1 noname 0.0111 5 C4 -0.8192 1.1658 0.2384 C.2 1 noname 0.0159 6 C5 -0.2977 -0.7982 1.6844 C.2 1 noname -0.0293 7 C6 0.8022 1.8260 -1.6831 C.3 1 noname -0.0418 8 C7 -2.0141 1.4149 0.9695 C.2 1 noname 0.0174 9 C8 -0.5304 2.0685 -0.9097 C.3 1 noname -0.0241 10 C9 -1.5064 -0.5422 2.4076 C.2 1 noname -0.0384 11 O2 -2.8119 2.4533 0.6415 O.3 1 noname -0.2708 12 C10 -2.3591 0.5527 2.0550 C.2 1 noname -0.0102 13 C11 -2.4120 3.6056 1.3686 C.3 1 noname 0.0806 14 C12 -3.3163 4.7825 0.9968 C.3 1 noname 0.0904 15 O3 -2.9164 5.9348 1.7240 O.3 1 noname -0.3892 16 C13 -3.2007 5.0605 -0.5032 C.3 1 noname 0.0241 17 N1 -4.0647 6.1850 -0.8585 N.3 1 noname -0.3093 18 C14 -3.9543 6.4506 -2.2919 C.3 1 noname 0.0099 19 C15 -4.8585 7.6275 -2.6637 C.3 1 noname -0.0474 20 C16 -2.5036 6.7933 -2.6368 C.3 1 noname -0.0474 21 C17 -4.3852 5.2091 -3.0753 C.3 1 noname -0.0474 22 H1 2.3422 1.4512 -0.2607 H 1 noname 0.0350 23 H2 2.3948 0.4210 -1.8419 H 1 noname 0.0350 24 H3 0.3575 -1.6250 1.9589 H 1 noname 0.0630 25 H4 1.2982 2.7962 -1.7110 H 1 noname 0.0274 26 H5 0.5096 1.3366 -2.6121 H 1 noname 0.0274 27 H6 -1.3328 1.8639 -1.6185 H 1 noname 0.0317 28 H7 -0.4418 3.0561 -0.4570 H 1 noname 0.0317 29 H8 -1.7817 -1.1907 3.2393 H 1 noname 0.0623 30 H9 -3.2764 0.7309 2.6162 H 1 noname 0.0650 31 H10 -2.5871 3.3633 2.4168 H 1 noname 0.0599 32 H11 -1.4035 3.8322 1.0227 H 1 noname 0.0599 33 H12 -4.3500 4.5980 1.2890 H 1 noname 0.0638 34 H13 -2.9782 5.7566 2.6652 H 1 noname 0.2106 35 H14 -2.1809 5.3920 -0.6986 H 1 noname 0.0455 36 H15 -3.6027 4.1949 -1.0299 H 1 noname 0.0455 37 H16 -4.6477 6.6989 -0.2134 H 1 noname 0.1228 38 H17 -5.2254 8.1050 -1.7551 H 1 noname 0.0249 39 H18 -4.2914 8.3502 -3.2504 H 1 noname 0.0249 40 H19 -5.7029 7.2658 -3.2504 H 1 noname 0.0249 41 H20 -1.9336 6.9279 -1.7175 H 1 noname 0.0249 42 H21 -2.0672 5.9819 -3.2193 H 1 noname 0.0249 43 H22 -2.4764 7.7142 -3.2193 H 1 noname 0.0249 44 H23 -4.6600 4.4171 -2.3787 H 1 noname 0.0249 45 H24 -5.2420 5.4546 -3.7027 H 1 noname 0.0249 46 H25 -3.5604 4.8710 -3.7027 H 1 noname 0.0249 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 7 9 1 11 8 11 1 12 8 12 2 13 10 12 1 14 11 13 1 15 13 14 1 16 14 15 1 17 14 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 18 21 1 23 4 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @SUBSTRUCTURE 1 noname 1