@MOLECULE 59444386 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.0602 2.2810 0.6356 O.3 1 noname -0.2643 2 O2 -0.5361 -1.5163 -2.4177 O.3 1 noname -0.2726 3 O3 -1.6715 -0.8076 -4.6591 O.3 1 noname -0.2174 4 O4 -3.5712 0.3046 -4.1827 O.2 1 noname -0.2572 5 C1 1.4180 0.3364 1.1289 C.3 1 noname -0.0013 6 C2 0.8397 -0.4072 -0.1358 C.3 1 noname 0.0128 7 C3 1.4225 1.8613 0.9002 C.3 1 noname 0.0731 8 C4 2.8160 -0.2684 1.4559 C.3 1 noname -0.0431 9 C5 -0.2924 0.2807 -0.8054 C.2 1 noname 0.0098 10 C6 2.7702 -1.8364 1.4822 C.3 1 noname -0.0319 11 C7 0.6122 -1.7965 0.2388 C.2 1 noname -0.0772 12 C8 1.5427 -2.4496 0.9579 C.2 1 noname -0.0769 13 C9 1.9375 2.5641 2.1579 C.3 1 noname -0.0352 14 C10 2.3140 2.1582 -0.3073 C.3 1 noname -0.0352 15 C11 -0.6349 1.6055 -0.3676 C.2 1 noname 0.0354 16 C12 -0.8890 -0.2878 -1.9832 C.2 1 noname 0.0614 17 C13 -1.7008 2.3179 -0.9996 C.2 1 noname -0.0316 18 C14 1.3216 -3.8358 1.2307 C.3 1 noname -0.0439 19 C15 -1.8598 0.4809 -2.6753 C.2 1 noname 0.0005 20 C16 -2.2849 1.7479 -2.1692 C.2 1 noname 0.0140 21 C17 -3.3416 2.4759 -2.8656 C.3 1 noname 0.0137 22 C18 -2.4038 -0.0038 -3.8590 C.2 1 noname 0.0899 23 H1 0.7636 0.1547 1.9929 H 1 noname 0.0341 24 H2 1.6066 -0.4381 -0.9208 H 1 noname 0.0401 25 H3 3.5383 0.0615 0.7093 H 1 noname 0.0274 26 H4 3.1893 0.1199 2.4036 H 1 noname 0.0274 27 H5 3.6323 -2.2341 0.9468 H 1 noname 0.0312 28 H6 2.8688 -2.1998 2.5051 H 1 noname 0.0312 29 H7 -0.2210 -2.2565 -0.0339 H 1 noname 0.0581 30 H8 2.9617 2.2485 2.3568 H 1 noname 0.0260 31 H9 1.3051 2.3011 3.0058 H 1 noname 0.0260 32 H10 1.9127 3.6433 2.0070 H 1 noname 0.0260 33 H11 3.3336 1.8376 -0.0937 H 1 noname 0.0260 34 H12 1.9385 1.6195 -1.1773 H 1 noname 0.0260 35 H13 2.3049 3.2289 -0.5111 H 1 noname 0.0260 36 H14 -2.0335 3.2066 -0.6255 H 1 noname 0.0653 37 H15 2.1370 -4.4236 0.8090 H 1 noname 0.0276 38 H16 0.3786 -4.1485 0.7824 H 1 noname 0.0276 39 H17 1.2809 -3.9920 2.3087 H 1 noname 0.0276 40 H18 0.3957 -1.6945 -2.1720 H 1 noname 0.2182 41 H19 -4.1830 2.6296 -2.1900 H 1 noname 0.0280 42 H20 -3.6706 1.8996 -3.7304 H 1 noname 0.0280 43 H21 -2.9601 3.4418 -3.1965 H 1 noname 0.0280 44 H22 -2.1152 -1.4826 -5.2139 H 1 noname 0.2216 @BOND 1 1 7 1 2 1 15 1 3 2 16 1 4 2 40 1 5 3 22 1 6 3 44 1 7 4 22 2 8 5 6 1 9 5 7 1 10 5 8 1 11 5 23 1 12 6 9 1 13 6 11 1 14 6 24 1 15 7 13 1 16 7 14 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 15 2 21 9 16 1 22 10 12 1 23 10 27 1 24 10 28 1 25 11 12 2 26 11 29 1 27 12 18 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 33 1 32 14 34 1 33 14 35 1 34 15 17 1 35 16 19 2 36 17 20 2 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 20 1 42 19 22 1 43 20 21 1 44 21 41 1 45 21 42 1 46 21 43 1 @SUBSTRUCTURE 1 noname 1