@MOLECULE 102117112 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2198 -2.0991 -4.7120 O.2 1 noname -0.2978 2 O2 -2.9653 -3.6053 -1.3151 O.3 1 noname -0.3881 3 O3 1.4376 -4.0825 -2.1079 O.2 1 noname -0.3022 4 C1 -0.3897 1.7121 -1.4727 C.3 1 noname -0.0107 5 C2 -1.3296 -0.6011 -1.3106 C.3 1 noname -0.0040 6 C3 -1.3287 0.7903 -0.8542 C.2 1 noname -0.0630 7 C4 -1.8873 -0.5952 -2.8107 C.3 1 noname 0.0369 8 C5 -0.2806 1.4887 -3.0173 C.3 1 noname -0.0431 9 C6 -1.4362 0.6469 -3.6788 C.3 1 noname -0.0392 10 C7 -0.9767 3.0893 -1.1316 C.3 1 noname -0.0403 11 C8 -2.2860 1.3989 -0.1514 C.2 1 noname -0.0650 12 C9 -2.1527 2.8292 -0.1654 C.3 1 noname -0.0306 13 C10 -1.8038 -1.7110 -0.3134 C.3 1 noname -0.0151 14 C11 1.0407 1.6156 -0.8823 C.3 1 noname -0.0558 15 C12 -3.4272 -0.4738 -2.8664 C.3 1 noname -0.0518 16 C13 -1.6134 -1.8826 -3.6406 C.2 1 noname 0.1046 17 C14 -3.3284 0.7047 0.5388 C.3 1 noname -0.0257 18 C15 -1.6939 -3.1746 -0.8521 C.3 1 noname 0.0830 19 C16 -0.6355 -2.8217 -3.1346 C.2 1 noname 0.0614 20 C17 -0.6995 -3.3729 -1.9042 C.2 1 noname 0.0629 21 C18 -2.8747 0.3917 1.9660 C.3 1 noname -0.0590 22 C19 -4.5822 1.5805 0.5828 C.3 1 noname -0.0590 23 C20 0.3058 -4.2369 -1.6001 C.2 1 noname 0.1042 24 H1 -0.2578 -0.8359 -1.3728 H 1 noname 0.0360 25 H2 -0.2005 2.4530 -3.5192 H 1 noname 0.0276 26 H3 0.6255 0.9001 -3.1615 H 1 noname 0.0276 27 H4 -2.2952 1.2918 -3.8641 H 1 noname 0.0277 28 H5 -1.1294 0.3131 -4.6700 H 1 noname 0.0277 29 H6 -1.3507 3.5601 -2.0407 H 1 noname 0.0278 30 H7 -0.2326 3.7630 -0.7066 H 1 noname 0.0278 31 H8 -3.0611 3.2749 -0.5705 H 1 noname 0.0313 32 H9 -1.9944 3.1826 0.8535 H 1 noname 0.0313 33 H10 -2.8316 -1.5118 -0.0100 H 1 noname 0.0303 34 H11 -1.1732 -1.6086 0.5697 H 1 noname 0.0303 35 H12 1.6912 2.3295 -1.3876 H 1 noname 0.0239 36 H13 1.0100 1.8430 0.1833 H 1 noname 0.0239 37 H14 1.4264 0.6066 -1.0275 H 1 noname 0.0239 38 H15 -3.7544 -0.4745 -3.9062 H 1 noname 0.0241 39 H16 -3.8774 -1.3175 -2.3433 H 1 noname 0.0241 40 H17 -3.7359 0.4562 -2.3891 H 1 noname 0.0241 41 H18 -3.5531 -0.2254 0.0167 H 1 noname 0.0343 42 H19 -1.4403 -3.8043 0.0008 H 1 noname 0.0653 43 H20 0.1206 -3.0731 -3.7221 H 1 noname 0.0665 44 H21 -5.3768 1.0513 1.1088 H 1 noname 0.0236 45 H22 -4.9055 1.8035 -0.4340 H 1 noname 0.0236 46 H23 -3.6692 -0.1375 2.4921 H 1 noname 0.0236 47 H24 -2.6500 1.3218 2.4881 H 1 noname 0.0236 48 H25 -4.3576 2.5106 1.1048 H 1 noname 0.0236 49 H26 -1.9814 -0.2323 1.9347 H 1 noname 0.0236 50 H27 -3.6088 -3.5765 -0.5766 H 1 noname 0.2109 51 H28 0.1363 -5.0108 -0.9577 H 1 noname 0.1095 @BOND 1 1 16 2 2 18 2 1 3 2 50 1 4 3 23 2 5 4 6 1 6 4 8 1 7 4 10 1 8 4 14 1 9 5 6 1 10 5 7 1 11 5 13 1 12 5 24 1 13 6 11 2 14 7 9 1 15 7 15 1 16 7 16 1 17 8 9 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 10 12 1 23 10 29 1 24 10 30 1 25 11 12 1 26 11 17 1 27 12 31 1 28 12 32 1 29 13 18 1 30 13 33 1 31 13 34 1 32 14 35 1 33 14 36 1 34 14 37 1 35 15 38 1 36 15 39 1 37 15 40 1 38 16 19 1 39 17 21 1 40 17 22 1 41 17 41 1 42 18 20 1 43 18 42 1 44 19 20 2 45 19 43 1 46 20 23 1 47 21 46 1 48 21 47 1 49 21 49 1 50 22 44 1 51 22 45 1 52 22 48 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1