@MOLECULE DB07485 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 2.3498 3.7552 0.2198 O.3 1 noname -0.2866 2 C1 1.6529 2.5993 0.2482 C.2 1 noname -0.0042 3 C2 2.1731 1.4732 -0.4617 C.2 1 noname -0.0316 4 C3 0.4290 2.5598 0.9873 C.2 1 noname -0.0316 5 C4 1.4225 0.2628 -0.4586 C.2 1 noname -0.0472 6 C5 -0.2958 1.3368 0.9995 C.2 1 noname -0.0472 7 C6 0.1727 0.1753 0.2626 C.2 1 noname -0.0633 8 C7 -0.6125 -1.0945 0.1721 C.3 1 noname 0.0414 9 C8 -0.2626 -1.6316 -1.1397 C.2 1 noname -0.0633 10 C9 -0.0622 -2.2026 1.1378 C.3 1 noname -0.0394 11 C10 -2.1747 -0.9402 0.1499 C.3 1 noname -0.0394 12 C11 -0.8187 -2.8304 -1.5707 C.2 1 noname -0.0472 13 C12 0.6266 -0.9442 -1.9575 C.2 1 noname -0.0472 14 C13 -1.1141 -3.1150 1.8611 C.3 1 noname -0.0521 15 C14 -2.8069 -1.0605 1.5689 C.3 1 noname -0.0521 16 C15 -0.4856 -3.3417 -2.8196 C.2 1 noname -0.0316 17 C16 0.9597 -1.4555 -3.2064 C.2 1 noname -0.0316 18 C17 -2.3930 -2.3538 2.3503 C.3 1 noname -0.0532 19 C18 0.4036 -2.6543 -3.6374 C.2 1 noname -0.0042 20 O2 0.7270 -3.1509 -4.8504 O.3 1 noname -0.2866 21 H1 2.5248 4.0455 1.1180 H 1 noname 0.2181 22 H2 3.1221 1.5361 -0.9942 H 1 noname 0.0650 23 H3 0.0604 3.4339 1.5241 H 1 noname 0.0650 24 H4 1.8048 -0.5972 -1.0084 H 1 noname 0.0626 25 H5 -1.2181 1.2893 1.5786 H 1 noname 0.0626 26 H6 0.5071 -2.8780 0.4992 H 1 noname 0.0279 27 H7 0.4385 -1.6579 1.9383 H 1 noname 0.0279 28 H8 -2.3761 0.0780 -0.1829 H 1 noname 0.0279 29 H9 -2.5569 -1.7860 -0.4216 H 1 noname 0.0279 30 H10 -1.5160 -3.3695 -0.9294 H 1 noname 0.0626 31 H11 1.0627 -0.0041 -1.6195 H 1 noname 0.0626 32 H12 -1.4610 -3.8226 1.1081 H 1 noname 0.0267 33 H13 -0.6221 -3.4772 2.7638 H 1 noname 0.0267 34 H14 -2.4045 -0.2250 2.1417 H 1 noname 0.0267 35 H15 -3.8815 -1.1423 1.4059 H 1 noname 0.0267 36 H16 -0.9217 -4.2817 -3.1576 H 1 noname 0.0650 37 H17 1.6569 -0.9164 -3.8477 H 1 noname 0.0650 38 H18 -3.2148 -3.0530 2.1957 H 1 noname 0.0266 39 H19 -2.1509 -2.0112 3.3563 H 1 noname 0.0266 40 H20 0.7179 -4.1102 -4.8162 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 18 1 20 16 19 2 21 17 19 1 22 19 20 1 23 1 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 20 40 1 @SUBSTRUCTURE 1 noname 1