@MOLECULE 100964110 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2838 -1.6282 2.1455 O.3 1 noname -0.2044 2 O2 2.2419 0.9803 0.8061 O.3 1 noname -0.3926 3 O3 -3.4451 -2.5244 1.5866 O.2 1 noname -0.2539 4 O4 -0.2423 4.9012 4.0919 O.3 1 noname -0.3930 5 C1 -1.1529 0.6891 1.0047 C.3 1 noname -0.0084 6 C2 -0.0629 1.8190 1.0983 C.3 1 noname -0.0097 7 C3 -0.8079 -0.2438 2.2057 C.3 1 noname 0.0729 8 C4 1.1888 1.1530 1.7507 C.3 1 noname 0.0598 9 C5 0.7350 -0.2377 2.2720 C.3 1 noname 0.0007 10 C6 -1.1981 -0.1759 -0.2935 C.3 1 noname -0.0382 11 C7 -0.5502 3.0479 1.9173 C.3 1 noname -0.0452 12 C8 -2.1883 -1.3827 -0.2069 C.3 1 noname 0.0340 13 C9 0.5585 4.1011 1.9648 C.3 1 noname -0.0266 14 C10 -2.4130 -1.9145 1.2326 C.2 1 noname 0.1410 15 C11 0.0791 5.3102 2.7706 C.3 1 noname 0.0545 16 C12 1.1878 6.3635 2.8182 C.3 1 noname -0.0229 17 C13 0.7084 7.5726 3.6239 C.3 1 noname 0.0068 18 C14 1.7663 8.5777 3.6693 C.2 1 noname -0.0578 19 C15 1.5615 9.7721 4.3501 C.2 1 noname -0.0650 20 C16 2.9785 8.3401 3.0318 C.2 1 noname -0.0650 21 C17 2.5687 10.7290 4.3933 C.2 1 noname -0.0635 22 C18 3.9857 9.2970 3.0750 C.2 1 noname -0.0635 23 C19 3.7809 10.4915 3.7557 C.2 1 noname -0.0694 24 H1 -2.1732 1.0820 1.1171 H 1 noname 0.0333 25 H2 0.1785 2.2192 0.1047 H 1 noname 0.0333 26 H3 -1.1712 0.2590 3.1261 H 1 noname 0.0613 27 H4 1.6341 1.7103 2.5953 H 1 noname 0.0604 28 H5 1.1298 -1.0167 1.6198 H 1 noname 0.0320 29 H6 1.1064 -0.4442 3.2757 H 1 noname 0.0320 30 H7 -1.4670 0.4545 -1.1410 H 1 noname 0.0276 31 H8 -0.1936 -0.5761 -0.4303 H 1 noname 0.0276 32 H9 -1.4349 3.4728 1.4431 H 1 noname 0.0271 33 H10 -0.7969 2.7339 2.9315 H 1 noname 0.0271 34 H11 -3.1461 -1.0988 -0.6429 H 1 noname 0.0372 35 H12 -1.8728 -2.1992 -0.8564 H 1 noname 0.0372 36 H13 0.8052 4.4151 0.9506 H 1 noname 0.0293 37 H14 1.4432 3.6762 2.4390 H 1 noname 0.0293 38 H15 2.5066 1.8535 0.4486 H 1 noname 0.2104 39 H16 -0.8057 5.7351 2.2965 H 1 noname 0.0600 40 H17 1.4345 6.6774 1.8039 H 1 noname 0.0296 41 H18 2.0725 5.9386 3.2923 H 1 noname 0.0296 42 H19 -0.1764 7.9975 3.1498 H 1 noname 0.0317 43 H20 0.4617 7.2586 4.6381 H 1 noname 0.0317 44 H21 0.5532 4.5192 4.5182 H 1 noname 0.2104 45 H22 0.6720 9.9464 4.8179 H 1 noname 0.0625 46 H23 3.1288 7.4636 2.5322 H 1 noname 0.0625 47 H24 2.4184 11.6055 4.8928 H 1 noname 0.0622 48 H25 4.8752 9.1227 2.6071 H 1 noname 0.0622 49 H26 4.5200 11.1937 3.7875 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 14 1 3 8 2 1 4 2 38 1 5 3 14 2 6 15 4 1 7 4 44 1 8 5 6 1 9 5 7 1 10 5 10 1 11 5 24 1 12 6 8 1 13 6 11 1 14 6 25 1 15 7 9 1 16 7 26 1 17 8 9 1 18 8 27 1 19 9 28 1 20 9 29 1 21 10 12 1 22 10 30 1 23 10 31 1 24 11 13 1 25 11 32 1 26 11 33 1 27 12 14 1 28 12 34 1 29 12 35 1 30 13 15 1 31 13 36 1 32 13 37 1 33 15 16 1 34 15 39 1 35 16 17 1 36 16 40 1 37 16 41 1 38 17 18 1 39 17 42 1 40 17 43 1 41 18 19 2 42 18 20 1 43 19 21 1 44 19 45 1 45 20 22 2 46 20 46 1 47 21 23 2 48 21 47 1 49 22 23 1 50 22 48 1 51 23 49 1 @SUBSTRUCTURE 1 noname 1