@MOLECULE 91617778 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.9408 -1.1335 1.3579 O.3 1 noname -0.3852 2 O2 2.3455 1.9230 1.6615 O.3 1 noname -0.3858 3 N1 -0.8903 4.5387 -0.3092 N.3 1 noname -0.2983 4 C1 1.1666 0.0583 0.6193 C.3 1 noname 0.1092 5 C2 1.0734 1.2982 1.5670 C.3 1 noname 0.1029 6 C3 -0.6995 2.2191 0.0902 C.2 1 noname -0.0313 7 C4 0.2681 0.0747 -0.5688 C.2 1 noname -0.0288 8 C5 -0.6491 1.1722 -0.7981 C.2 1 noname -0.0288 9 C6 0.0707 2.2958 1.1823 C.2 1 noname -0.0401 10 C7 -1.6223 3.2814 -0.1650 C.3 1 noname 0.0238 11 C8 0.3270 -1.0166 -1.4844 C.2 1 noname -0.0443 12 C9 -1.5202 1.1682 -1.9263 C.2 1 noname -0.0455 13 C10 -1.8336 5.6247 -0.5701 C.3 1 noname 0.0167 14 C11 -0.5264 -1.0056 -2.6235 C.2 1 noname -0.0577 15 C12 -1.4461 0.0690 -2.8405 C.2 1 noname -0.0571 16 C13 0.0490 4.4306 -1.4244 C.3 1 noname -0.0126 17 C14 -1.1176 6.8544 -0.7112 C.2 1 noname -0.0637 18 C15 -1.7769 7.9836 -0.9547 C.2 1 noname -0.0532 19 C16 -1.0960 9.1532 -1.0889 C.2 1 noname -0.0452 20 C17 -1.7849 10.3333 -1.3433 C.2 1 noname -0.0523 21 C18 0.2890 9.1684 -0.9716 C.2 1 noname -0.0523 22 C19 -1.0890 11.5287 -1.4805 C.2 1 noname -0.0593 23 C20 0.9850 10.3638 -1.1087 C.2 1 noname -0.0593 24 C21 0.2960 11.5439 -1.3632 C.2 1 noname -0.0633 25 H1 2.1943 -0.0495 0.2782 H 1 noname 0.0683 26 H2 0.9210 0.9584 2.5959 H 1 noname 0.0676 27 H3 -0.0450 3.0824 1.7723 H 1 noname 0.0607 28 H4 -2.3225 3.3620 0.6665 H 1 noname 0.0481 29 H5 -2.1711 3.0731 -1.0834 H 1 noname 0.0481 30 H6 0.9700 -1.7924 -1.3258 H 1 noname 0.0626 31 H7 -2.1806 1.9304 -2.0786 H 1 noname 0.0629 32 H8 -2.5339 5.7053 0.2613 H 1 noname 0.0475 33 H9 -2.3825 5.4164 -1.4885 H 1 noname 0.0475 34 H10 -0.4819 -1.7733 -3.2936 H 1 noname 0.0622 35 H11 -2.0568 0.0516 -3.6572 H 1 noname 0.0622 36 H12 0.0490 -1.1029 1.7629 H 1 noname 0.2110 37 H13 2.6331 2.2147 0.7712 H 1 noname 0.2110 38 H14 0.5947 5.3679 -1.5320 H 1 noname 0.0394 39 H15 -0.4999 4.2223 -2.3428 H 1 noname 0.0394 40 H16 0.7523 3.6209 -1.2299 H 1 noname 0.0394 41 H17 -0.1312 6.8653 -0.6277 H 1 noname 0.0589 42 H18 -2.7633 7.9727 -1.0382 H 1 noname 0.0626 43 H19 -2.8012 10.3221 -1.4294 H 1 noname 0.0628 44 H20 0.7946 8.3025 -0.7849 H 1 noname 0.0628 45 H21 -1.5946 12.3946 -1.6672 H 1 noname 0.0622 46 H22 2.0013 10.3750 -1.0227 H 1 noname 0.0622 47 H23 0.8067 12.4211 -1.4638 H 1 noname 0.0622 @BOND 1 4 1 1 2 1 36 1 3 5 2 1 4 2 37 1 5 3 10 1 6 3 13 1 7 3 16 1 8 4 5 1 9 4 7 1 10 4 25 1 11 5 9 1 12 5 26 1 13 6 8 1 14 6 9 2 15 6 10 1 16 7 8 1 17 7 11 2 18 8 12 2 19 9 27 1 20 10 28 1 21 10 29 1 22 11 14 1 23 11 30 1 24 12 15 1 25 12 31 1 26 13 17 1 27 13 32 1 28 13 33 1 29 14 15 2 30 14 34 1 31 15 35 1 32 16 38 1 33 16 39 1 34 16 40 1 35 17 18 2 36 17 41 1 37 18 19 1 38 18 42 1 39 19 20 2 40 19 21 1 41 20 22 1 42 20 43 1 43 21 23 2 44 21 44 1 45 22 24 2 46 22 45 1 47 23 24 1 48 23 46 1 49 24 47 1 @SUBSTRUCTURE 1 noname 1