@MOLECULE DB07111 57 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.0737 -10.5424 1.4629 O.2 1 noname -0.2559 2 C1 1.5940 -9.4936 1.0249 C.2 1 noname 0.1348 3 O2 2.9074 -9.4708 0.7135 O.3 1 noname -0.2189 4 C2 0.7813 -8.2934 0.8500 C.3 1 noname 0.0362 5 C3 1.6543 -7.1613 0.3049 C.3 1 noname -0.0140 6 C4 0.8026 -5.9036 0.1216 C.3 1 noname 0.0730 7 O3 -0.2488 -6.1732 -0.7939 O.3 1 noname -0.3889 8 C5 1.6186 -4.8454 -0.3878 C.2 1 noname -0.0591 9 C6 1.0856 -3.6504 -0.6260 C.2 1 noname -0.0631 10 C7 1.8445 -2.6663 -1.0997 C.2 1 noname -0.0693 11 C8 1.3116 -1.4712 -1.3379 C.2 1 noname -0.0754 12 C9 -0.0774 -1.2445 -1.0846 C.3 1 noname -0.0166 13 C10 -0.4082 0.1065 -1.4169 C.2 1 noname -0.0844 14 C11 -1.6545 0.5437 -1.2603 C.2 1 noname -0.0844 15 C12 -2.6637 -0.3371 -0.7598 C.3 1 noname -0.0169 16 C13 -3.9095 0.3606 -0.6822 C.2 1 noname -0.0844 17 C14 -4.9963 -0.2662 -0.2406 C.2 1 noname -0.0844 18 C15 -4.9189 -1.6377 0.1566 C.3 1 noname -0.0169 19 C16 -6.2073 -2.0819 0.5897 C.2 1 noname -0.0844 20 C17 -6.3735 -3.3337 1.0071 C.2 1 noname -0.0844 21 C18 -5.2637 -4.2355 1.0228 C.3 1 noname -0.0169 22 C19 -5.6924 -5.5105 1.5081 C.2 1 noname -0.0860 23 C20 -4.8216 -6.5107 1.6090 C.2 1 noname -0.0871 24 C21 -3.4566 -6.3110 1.2322 C.3 1 noname -0.0379 25 C22 -2.5514 -6.5710 2.4380 C.3 1 noname -0.0619 26 H1 3.4275 -9.4617 1.5204 H 1 noname 0.2213 27 H2 0.0449 -8.5389 0.0847 H 1 noname 0.0373 28 H3 0.4538 -8.0050 1.8488 H 1 noname 0.0373 29 H4 2.3908 -6.9331 1.0754 H 1 noname 0.0301 30 H5 1.9819 -7.4671 -0.6887 H 1 noname 0.0301 31 H6 0.3437 -5.5540 1.0465 H 1 noname 0.0645 32 H7 -1.0510 -6.3789 -0.3083 H 1 noname 0.2108 33 H8 2.6820 -4.9534 -0.6016 H 1 noname 0.0602 34 H9 0.0269 -3.4776 -0.4329 H 1 noname 0.0620 35 H10 2.9033 -2.8391 -1.2928 H 1 noname 0.0619 36 H11 1.9864 -0.7080 -1.7254 H 1 noname 0.0579 37 H12 -0.6312 -1.8825 -1.7734 H 1 noname 0.0353 38 H13 -0.2223 -1.3485 -0.0093 H 1 noname 0.0353 39 H14 0.3135 0.8268 -1.8022 H 1 noname 0.0575 40 H15 -1.8414 1.5828 -1.5315 H 1 noname 0.0575 41 H16 -2.7900 -1.1251 -1.5022 H 1 noname 0.0353 42 H17 -2.3811 -0.5911 0.2618 H 1 noname 0.0353 43 H18 -4.0349 1.4046 -0.9692 H 1 noname 0.0575 44 H19 -5.9140 0.3210 -0.2056 H 1 noname 0.0575 45 H20 -4.6726 -2.2108 -0.7373 H 1 noname 0.0353 46 H21 -4.2637 -1.6768 1.0268 H 1 noname 0.0353 47 H22 -7.0920 -1.4453 0.6021 H 1 noname 0.0575 48 H23 -7.3793 -3.6097 1.3238 H 1 noname 0.0575 49 H24 -4.9604 -4.3792 -0.0142 H 1 noname 0.0353 50 H25 -4.5515 -3.8453 1.7499 H 1 noname 0.0353 51 H26 -6.7168 -5.7271 1.8111 H 1 noname 0.0575 52 H27 -5.2111 -7.4565 1.9856 H 1 noname 0.0572 53 H28 -3.2448 -7.0739 0.4831 H 1 noname 0.0307 54 H29 -3.3755 -5.2554 0.9731 H 1 noname 0.0307 55 H30 -2.4413 -7.6454 2.5848 H 1 noname 0.0233 56 H31 -1.5723 -6.1263 2.2599 H 1 noname 0.0233 57 H32 -2.9958 -6.1263 3.3285 H 1 noname 0.0233 @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 6 8 1 8 8 9 2 9 9 10 1 10 10 11 2 11 11 12 1 12 12 13 1 13 13 14 2 14 14 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 18 19 1 19 19 20 2 20 20 21 1 21 21 22 1 22 22 23 2 23 23 24 1 24 24 25 1 25 3 26 1 26 4 27 1 27 4 28 1 28 5 29 1 29 5 30 1 30 6 31 1 31 7 32 1 32 8 33 1 33 9 34 1 34 10 35 1 35 11 36 1 36 12 37 1 37 12 38 1 38 13 39 1 39 14 40 1 40 15 41 1 41 15 42 1 42 16 43 1 43 17 44 1 44 18 45 1 45 18 46 1 46 19 47 1 47 20 48 1 48 21 49 1 49 21 50 1 50 22 51 1 51 23 52 1 52 24 53 1 53 24 54 1 54 25 55 1 55 25 56 1 56 25 57 1 @SUBSTRUCTURE 1 noname 1