@MOLECULE 66524484 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9591 6.4631 -0.0166 O.2 1 noname -0.2865 2 O2 -2.9458 1.9148 0.5670 O.2 1 noname -0.2822 3 O3 -1.9476 -0.3625 1.2191 O.2 1 noname -0.2880 4 O4 -4.6105 3.9835 0.0872 O.2 1 noname -0.2935 5 N1 -2.4819 4.7886 0.3854 N.3 1 noname 0.0816 6 N2 -0.9156 1.2397 -0.1694 N.3 1 noname 0.0848 7 C1 -2.9773 7.2514 0.9691 C.3 1 noname 0.0333 8 C2 -2.6001 8.7427 0.6336 C.3 1 noname -0.0421 9 C3 -3.2252 6.9686 2.4847 C.3 1 noname -0.0421 10 C4 -2.9994 9.7987 1.7045 C.3 1 noname -0.0525 11 C5 -2.3890 7.8530 3.4379 C.3 1 noname -0.0525 12 C6 -2.5878 9.3774 3.1539 C.3 1 noname -0.0532 13 C7 -2.0922 6.1518 0.4211 C.2 1 noname 0.0864 14 C8 -1.5610 3.7138 -0.0274 C.3 1 noname 0.0878 15 C9 0.1424 1.3801 -1.1650 C.3 1 noname 0.0180 16 C10 1.5102 0.7147 -0.8435 C.3 1 noname -0.0133 17 C11 -1.8483 2.2444 0.0695 C.2 1 noname 0.0935 18 C12 1.4982 -0.0177 0.4521 C.2 1 noname -0.0089 19 C13 0.3128 -0.2600 1.2103 C.2 1 noname -0.0058 20 C14 -0.9274 0.1418 0.6873 C.2 1 noname 0.0529 21 C15 -3.7231 4.5006 0.7737 C.2 1 noname 0.0788 22 C16 2.7341 -0.4433 0.9677 C.2 1 noname -0.0408 23 C17 0.4189 -0.7683 2.5377 C.2 1 noname -0.0145 24 C18 2.8233 -0.9948 2.2622 C.2 1 noname -0.0410 25 C19 1.6738 -1.1288 3.0660 C.2 1 noname -0.0455 26 H1 -3.9729 7.0389 0.5796 H 1 noname 0.0397 27 H2 -3.0322 9.0193 -0.3281 H 1 noname 0.0274 28 H3 -1.5111 8.7661 0.5925 H 1 noname 0.0274 29 H4 -4.2846 7.0932 2.7090 H 1 noname 0.0274 30 H5 -3.0239 5.9175 2.6919 H 1 noname 0.0274 31 H6 -4.0759 9.9655 1.6666 H 1 noname 0.0267 32 H7 -2.5621 10.7660 1.4575 H 1 noname 0.0267 33 H8 -2.6649 7.6367 4.4699 H 1 noname 0.0267 34 H9 -1.3411 7.6287 3.2390 H 1 noname 0.0267 35 H10 -3.2999 9.7903 3.8683 H 1 noname 0.0266 36 H11 -1.6224 9.8329 3.3746 H 1 noname 0.0266 37 H12 -1.1568 3.9406 -1.0139 H 1 noname 0.0537 38 H13 -0.6319 3.8806 0.5175 H 1 noname 0.0537 39 H14 -0.2172 1.0234 -2.1302 H 1 noname 0.0444 40 H15 0.2846 2.4405 -1.3735 H 1 noname 0.0444 41 H16 1.7779 0.0281 -1.6466 H 1 noname 0.0329 42 H17 2.3421 1.4119 -0.9437 H 1 noname 0.0329 43 H18 -3.9659 4.7308 1.7373 H 1 noname 0.1238 44 H19 3.6022 -0.3372 0.4191 H 1 noname 0.0625 45 H20 -0.3989 -0.8505 3.1522 H 1 noname 0.0630 46 H21 3.7411 -1.2758 2.6228 H 1 noname 0.0622 47 H22 1.7487 -1.4833 4.0339 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 17 2 3 3 20 2 4 4 21 2 5 5 13 1 6 5 14 1 7 5 21 1 8 6 15 1 9 6 17 1 10 6 20 1 11 7 8 1 12 7 9 1 13 7 13 1 14 7 26 1 15 8 10 1 16 8 27 1 17 8 28 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 12 1 22 10 31 1 23 10 32 1 24 11 12 1 25 11 33 1 26 11 34 1 27 12 35 1 28 12 36 1 29 14 17 1 30 14 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 18 1 36 16 41 1 37 16 42 1 38 18 19 1 39 18 22 2 40 19 20 1 41 19 23 2 42 21 43 1 43 22 24 1 44 22 44 1 45 23 25 1 46 23 45 1 47 24 25 2 48 24 46 1 49 25 47 1 @SUBSTRUCTURE 1 noname 1