@MOLECULE 58473841 53 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4685 8.0593 3.1806 O.3 1 noname -0.3746 2 O2 -0.1646 8.1357 0.4951 O.3 1 noname -0.2769 3 O3 1.4205 3.9437 1.7337 O.2 1 noname -0.2865 4 O4 -2.5695 6.2045 3.2654 O.2 1 noname -0.2837 5 O5 2.3630 4.8583 -0.6532 O.2 1 noname -0.2879 6 C1 0.4484 5.7371 3.0228 C.3 1 noname 0.0682 7 C2 -0.4617 6.8512 2.4096 C.3 1 noname 0.1798 8 C3 0.1928 7.0521 1.1340 C.2 1 noname 0.0396 9 C4 1.0094 5.1275 1.7854 C.2 1 noname 0.1421 10 C5 1.5686 6.3734 3.9024 C.3 1 noname -0.0210 11 C6 0.9787 6.0414 0.7250 C.2 1 noname 0.1217 12 C7 -1.8934 6.4368 2.2380 C.2 1 noname 0.1635 13 C8 1.6649 5.8906 -0.4935 C.2 1 noname 0.1405 14 C9 -2.5989 6.2818 0.9368 C.3 1 noname 0.0279 15 C10 2.5079 5.4228 4.3929 C.2 1 noname -0.0833 16 C11 1.7316 6.7255 -1.7279 C.3 1 noname 0.0169 17 C12 3.8131 5.3494 4.0167 C.2 1 noname -0.0819 18 C13 -2.8340 4.8908 0.6153 C.2 1 noname -0.0789 19 C14 0.9993 8.0429 -1.9743 C.3 1 noname -0.0555 20 C15 3.1888 6.8609 -2.1740 C.3 1 noname -0.0555 21 C16 4.6387 4.3427 4.6053 C.3 1 noname -0.0442 22 C17 4.5210 6.1720 3.0521 C.3 1 noname -0.0442 23 C18 -2.2594 4.1256 -0.3575 C.2 1 noname -0.0794 24 C19 -2.6353 2.7458 -0.5244 C.3 1 noname -0.0442 25 C20 -1.2608 4.5050 -1.3253 C.3 1 noname -0.0442 26 H1 -0.1152 5.0082 3.6298 H 1 noname 0.0429 27 H2 2.0917 7.1378 3.3277 H 1 noname 0.0318 28 H3 1.0422 6.7927 4.7598 H 1 noname 0.0318 29 H4 -0.7997 7.8690 4.0831 H 1 noname 0.2120 30 H5 -2.0076 6.7427 0.1457 H 1 noname 0.0391 31 H6 -3.5881 6.7123 1.0926 H 1 noname 0.0391 32 H7 2.0931 4.8021 5.0501 H 1 noname 0.0575 33 H8 1.3650 6.0465 -2.4978 H 1 noname 0.0380 34 H9 0.0416 8.9213 1.0435 H 1 noname 0.2179 35 H10 -3.5117 4.4811 1.2140 H 1 noname 0.0579 36 H11 3.2375 7.4709 -3.0760 H 1 noname 0.0238 37 H12 3.5987 5.8724 -2.3813 H 1 noname 0.0238 38 H13 3.7685 7.3358 -1.3824 H 1 noname 0.0238 39 H14 1.2468 8.4158 -2.9682 H 1 noname 0.0238 40 H15 -0.0762 7.8793 -1.9050 H 1 noname 0.0238 41 H16 1.3045 8.7738 -1.2255 H 1 noname 0.0238 42 H17 4.0491 6.0732 2.0746 H 1 noname 0.0276 43 H18 5.5592 5.8458 2.9890 H 1 noname 0.0276 44 H19 4.4863 7.2144 3.3687 H 1 noname 0.0276 45 H20 4.5946 3.4370 4.0004 H 1 noname 0.0276 46 H21 5.6680 4.6985 4.6523 H 1 noname 0.0276 47 H22 4.2835 4.1245 5.6125 H 1 noname 0.0276 48 H23 -1.6439 5.3167 -1.9436 H 1 noname 0.0276 49 H24 -1.0227 3.6487 -1.9564 H 1 noname 0.0276 50 H25 -0.3606 4.8362 -0.8077 H 1 noname 0.0276 51 H26 -3.7009 2.6837 -0.7450 H 1 noname 0.0276 52 H27 -2.4215 2.1975 0.3930 H 1 noname 0.0276 53 H28 -2.0679 2.3118 -1.3477 H 1 noname 0.0276 @BOND 1 7 1 1 2 1 29 1 3 2 8 1 4 2 34 1 5 3 9 2 6 4 12 2 7 5 13 2 8 6 7 1 9 6 9 1 10 6 10 1 11 6 26 1 12 7 8 1 13 7 12 1 14 8 11 2 15 9 11 1 16 10 15 1 17 10 27 1 18 10 28 1 19 11 13 1 20 12 14 1 21 13 16 1 22 14 18 1 23 14 30 1 24 14 31 1 25 15 17 2 26 15 32 1 27 16 19 1 28 16 20 1 29 16 33 1 30 17 21 1 31 17 22 1 32 18 23 2 33 18 35 1 34 19 39 1 35 19 40 1 36 19 41 1 37 20 36 1 38 20 37 1 39 20 38 1 40 21 45 1 41 21 46 1 42 21 47 1 43 22 42 1 44 22 43 1 45 22 44 1 46 23 24 1 47 23 25 1 48 24 51 1 49 24 52 1 50 24 53 1 51 25 48 1 52 25 49 1 53 25 50 1 @SUBSTRUCTURE 1 noname 1