@MOLECULE DB06209 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 2.1372 0.8062 -0.7729 S.3 1 noname -0.1943 2 C1 1.8835 2.3763 -0.0111 C.2 1 noname 0.0633 3 C2 0.5513 0.0773 -0.5536 C.2 1 noname 0.0261 4 O1 2.7717 3.3751 0.1787 O.3 1 noname -0.1315 5 C3 0.5287 2.3284 0.3483 C.2 1 noname 0.0195 6 C4 -0.1498 1.1153 0.0835 C.2 1 noname -0.0057 7 C5 0.0196 -1.2893 -0.8264 C.3 1 noname 0.0409 8 C6 4.0809 3.0914 0.3456 C.2 1 noname 0.1610 9 C7 -1.5233 0.8806 0.6035 C.3 1 noname 0.0256 10 C8 -1.0366 -1.6330 0.2707 C.3 1 noname 0.0044 11 O2 4.9033 4.0162 0.5213 O.2 1 noname -0.2500 12 C9 4.5363 1.7045 0.3208 C.3 1 noname 0.0225 13 N1 -2.0203 -0.5323 0.5388 N.3 1 noname -0.2850 14 C10 -2.7761 -0.8390 1.7521 C.3 1 noname 0.0976 15 C11 -3.9119 0.0718 1.8613 C.2 1 noname 0.0077 16 C12 -1.9111 -0.6802 2.9175 C.2 1 noname 0.1506 17 C13 -5.2069 -0.4324 1.8900 C.2 1 noname 0.0337 18 C14 -3.6982 1.4432 1.9365 C.2 1 noname -0.0337 19 O3 -0.9784 0.1517 2.8949 O.2 1 noname -0.2903 20 C15 -2.1356 -1.4930 4.1094 C.3 1 noname 0.0197 21 F1 -5.4069 -1.7160 1.8196 F 1 noname -0.1629 22 C16 -6.2882 0.4348 1.9939 C.2 1 noname -0.0058 23 C17 -4.7796 2.3104 2.0404 C.2 1 noname -0.0613 24 C18 -1.0992 -1.1320 5.1755 C.3 1 noname -0.0427 25 C19 -2.5249 -0.5865 5.2790 C.3 1 noname -0.0427 26 C20 -6.0746 1.8062 2.0691 C.2 1 noname -0.0446 27 H1 0.0324 3.1838 0.8066 H 1 noname 0.0663 28 H2 -0.5008 -1.2290 -1.7822 H 1 noname 0.0337 29 H3 0.8598 -1.9732 -0.7054 H 1 noname 0.0337 30 H4 -1.4721 1.1232 1.6649 H 1 noname 0.0481 31 H5 -2.1791 1.4505 -0.0548 H 1 noname 0.0481 32 H6 -1.6339 -2.4565 -0.1206 H 1 noname 0.0434 33 H7 -0.4867 -1.7539 1.2040 H 1 noname 0.0434 34 H8 4.6551 1.3428 1.3422 H 1 noname 0.0336 35 H9 3.8014 1.0900 -0.1991 H 1 noname 0.0336 36 H10 5.4925 1.6452 -0.1991 H 1 noname 0.0336 37 H11 -3.1380 -1.8662 1.7064 H 1 noname 0.0602 38 H12 -2.6827 1.8387 1.9139 H 1 noname 0.0627 39 H13 -2.5179 -2.4053 3.6517 H 1 noname 0.0383 40 H14 -7.3037 0.0394 2.0165 H 1 noname 0.0653 41 H15 -4.6120 3.3859 2.0994 H 1 noname 0.0622 42 H16 -0.8462 -1.9276 5.8763 H 1 noname 0.0274 43 H17 -0.3394 -0.4124 4.8706 H 1 noname 0.0274 44 H18 -2.6448 0.4697 5.0379 H 1 noname 0.0274 45 H19 -3.1515 -1.0456 6.0436 H 1 noname 0.0274 46 H20 -6.9225 2.4862 2.1506 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 1 8 5 6 1 9 6 9 1 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 10 13 1 15 14 13 1 16 14 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 17 22 1 24 18 23 2 25 20 24 1 26 20 25 1 27 22 26 2 28 23 26 1 29 24 25 1 30 5 27 1 31 7 28 1 32 7 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 12 34 1 38 12 35 1 39 12 36 1 40 14 37 1 41 18 38 1 42 20 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1