@MOLECULE DB04746 52 51 1 SMALL USER_CHARGES @ATOM 1 O1 8.8781 -6.4203 0.0000 O.2 1 noname -0.2559 2 C1 7.6718 -6.0927 0.0000 C.2 1 noname 0.1348 3 O2 6.7140 -7.0441 0.0000 O.3 1 noname -0.2189 4 C2 7.2987 -4.6812 0.0000 C.3 1 noname 0.0335 5 C3 5.7738 -4.5568 0.0000 C.3 1 noname -0.0439 6 C4 5.3828 -3.0776 0.0000 C.3 1 noname -0.0528 7 C5 3.8579 -2.9531 0.0000 C.3 1 noname -0.0533 8 C6 3.4669 -1.4739 0.0000 C.3 1 noname -0.0533 9 C7 1.9420 -1.3495 0.0000 C.3 1 noname -0.0530 10 C8 1.5510 0.1297 0.0000 C.3 1 noname -0.0498 11 C9 0.0260 0.2541 0.0000 C.3 1 noname -0.0347 12 C10 -0.3394 1.6367 0.0000 C.2 1 noname -0.0782 13 C11 -1.6229 1.9852 0.0000 C.2 1 noname -0.0728 14 C12 -1.9628 3.2711 0.0000 C.2 1 noname -0.0728 15 C13 -3.2463 3.6197 0.0000 C.2 1 noname -0.0782 16 C14 -4.2609 2.6119 0.0000 C.3 1 noname -0.0347 17 C15 -5.6393 3.2760 0.0000 C.3 1 noname -0.0498 18 C16 -6.7248 2.1978 0.0000 C.3 1 noname -0.0532 19 C17 -8.1032 2.8618 0.0000 C.3 1 noname -0.0561 20 C18 -9.1887 1.7836 0.0000 C.3 1 noname -0.0654 21 H1 6.4870 -7.2696 0.9051 H 1 noname 0.2213 22 H2 7.6622 -4.2751 0.9440 H 1 noname 0.0372 23 H3 7.6622 -4.2751 -0.9440 H 1 noname 0.0372 24 H4 5.4240 -4.9747 -0.9440 H 1 noname 0.0272 25 H5 5.4240 -4.9747 0.9440 H 1 noname 0.0272 26 H6 5.7326 -2.6596 0.9440 H 1 noname 0.0267 27 H7 5.7326 -2.6596 -0.9440 H 1 noname 0.0267 28 H8 3.5081 -3.3711 -0.9440 H 1 noname 0.0266 29 H9 3.5081 -3.3711 0.9440 H 1 noname 0.0266 30 H10 3.8167 -1.0560 0.9440 H 1 noname 0.0266 31 H11 3.8167 -1.0560 -0.9440 H 1 noname 0.0266 32 H12 1.5922 -1.7674 -0.9440 H 1 noname 0.0267 33 H13 1.5922 -1.7674 0.9440 H 1 noname 0.0267 34 H14 1.9008 0.5476 0.9440 H 1 noname 0.0270 35 H15 1.9008 0.5476 -0.9440 H 1 noname 0.0270 36 H16 -0.3433 -0.1466 -0.9440 H 1 noname 0.0309 37 H17 -0.3433 -0.1466 0.9440 H 1 noname 0.0309 38 H18 0.3843 2.4517 0.0000 H 1 noname 0.0575 39 H19 -2.3962 1.2171 0.0000 H 1 noname 0.0619 40 H20 -1.1894 4.0392 0.0000 H 1 noname 0.0619 41 H21 -3.4583 4.6888 0.0000 H 1 noname 0.0575 42 H22 -4.1450 2.0794 -0.9440 H 1 noname 0.0309 43 H23 -4.1450 2.0794 0.9440 H 1 noname 0.0309 44 H24 -5.7296 3.8134 0.9440 H 1 noname 0.0270 45 H25 -5.7296 3.8134 -0.9440 H 1 noname 0.0270 46 H26 -6.6344 1.6603 -0.9440 H 1 noname 0.0266 47 H27 -6.6344 1.6603 0.9440 H 1 noname 0.0266 48 H28 -8.1935 3.3993 0.9440 H 1 noname 0.0264 49 H29 -8.1935 3.3993 -0.9440 H 1 noname 0.0264 50 H30 -9.4465 1.5276 1.0277 H 1 noname 0.0230 51 H31 -10.0737 2.1590 -0.5138 H 1 noname 0.0230 52 H32 -8.8193 0.8961 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 13 14 1 14 14 15 2 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 3 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 7 28 1 28 7 29 1 29 8 30 1 30 8 31 1 31 9 32 1 32 9 33 1 33 10 34 1 34 10 35 1 35 11 36 1 36 11 37 1 37 12 38 1 38 13 39 1 39 14 40 1 40 15 41 1 41 16 42 1 42 16 43 1 43 17 44 1 44 17 45 1 45 18 46 1 46 18 47 1 47 19 48 1 48 19 49 1 49 20 50 1 50 20 51 1 51 20 52 1 @SUBSTRUCTURE 1 noname 1