@MOLECULE DB01456 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5696 -1.1753 -2.8721 O.2 1 noname -0.2980 2 C1 -1.0583 -0.6582 -1.8553 C.2 1 noname 0.1355 3 C2 0.3458 -1.0667 -1.3171 C.3 1 noname 0.0277 4 C3 -1.7702 0.4440 -1.0249 C.3 1 noname 0.0072 5 C4 1.1513 0.1130 -1.0032 C.2 1 noname -0.0687 6 C5 -0.8242 1.6541 -0.7826 C.3 1 noname -0.0369 7 C6 2.4148 0.0822 -1.4782 C.2 1 noname -0.0758 8 C7 0.5968 1.2751 -0.2209 C.3 1 noname -0.0076 9 C8 3.4056 1.1289 -1.2965 C.3 1 noname -0.0313 10 C9 1.4619 2.5852 -0.3627 C.3 1 noname -0.0287 11 C10 0.5091 0.8581 1.2778 C.3 1 noname -0.0556 12 C11 3.0255 2.3307 -0.3761 C.3 1 noname -0.0305 13 C12 1.0830 3.8412 0.5250 C.3 1 noname -0.0484 14 C13 3.7011 3.6334 -0.9110 C.3 1 noname -0.0252 15 C14 1.7802 5.1283 0.0069 C.3 1 noname -0.0403 16 C15 3.3081 4.9375 -0.2047 C.3 1 noname 0.0293 17 C16 5.2109 3.8655 -0.8519 C.3 1 noname -0.0423 18 C17 3.9181 5.8154 -1.2965 C.2 1 noname 0.1370 19 C18 4.0920 4.9737 1.1088 C.3 1 noname -0.0524 20 C19 5.3339 5.2494 -1.4948 C.3 1 noname 0.0069 21 O2 3.3864 6.7764 -1.8934 O.2 1 noname -0.2972 22 H1 0.1976 -1.5755 -0.3645 H 1 noname 0.0393 23 H2 0.8750 -1.5692 -2.1267 H 1 noname 0.0393 24 H3 -2.5916 0.8116 -1.6399 H 1 noname 0.0346 25 H4 -1.9741 0.0097 -0.0461 H 1 noname 0.0346 26 H5 -0.6501 2.0875 -1.7674 H 1 noname 0.0280 27 H6 -1.3049 2.2462 -0.0038 H 1 noname 0.0280 28 H7 2.6450 -0.8275 -2.0328 H 1 noname 0.0575 29 H8 4.2328 0.6142 -0.8077 H 1 noname 0.0313 30 H9 3.5332 1.5355 -2.2997 H 1 noname 0.0313 31 H10 1.1478 2.8884 -1.3614 H 1 noname 0.0314 32 H11 0.5048 -0.2293 1.3526 H 1 noname 0.0239 33 H12 1.3691 1.2559 1.8165 H 1 noname 0.0239 34 H13 -0.4078 1.2559 1.7126 H 1 noname 0.0239 35 H14 3.3782 2.0839 0.6253 H 1 noname 0.0312 36 H15 0.0132 4.0057 0.3962 H 1 noname 0.0270 37 H16 1.4904 3.6576 1.5192 H 1 noname 0.0270 38 H17 3.3558 3.4507 -1.9286 H 1 noname 0.0316 39 H18 1.3601 5.3229 -0.9799 H 1 noname 0.0277 40 H19 1.6747 5.8688 0.7998 H 1 noname 0.0277 41 H20 5.5065 3.9437 0.1943 H 1 noname 0.0274 42 H21 5.6967 3.1385 -1.5027 H 1 noname 0.0274 43 H22 4.2906 3.9550 1.4416 H 1 noname 0.0240 44 H23 5.0362 5.4960 0.9541 H 1 noname 0.0240 45 H24 3.5077 5.4960 1.8663 H 1 noname 0.0240 46 H25 6.0288 5.8426 -0.9005 H 1 noname 0.0346 47 H26 5.5058 5.1168 -2.5630 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 12 9 1 13 10 13 1 14 10 12 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 2 24 18 20 1 25 3 22 1 26 3 23 1 27 4 24 1 28 4 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 @SUBSTRUCTURE 1 noname 1