@MOLECULE DB01682 47 48 1 SMALL USER_CHARGES @ATOM 1 S1 0.5635 -0.1100 0.6397 S.3 1 noname -0.2012 2 C1 2.0818 0.0933 -0.2364 C.2 1 noname 0.0796 3 C2 -0.1665 1.5041 0.5593 C.2 1 noname 0.1607 4 C3 1.9434 1.4646 -0.5245 C.2 1 noname 0.1826 5 C4 3.1424 -0.8567 -0.5594 C.3 1 noname 0.0122 6 N1 0.8271 2.1565 -0.1088 N.2 1 noname -0.0189 7 C5 2.9904 2.1581 -1.2691 C.3 1 noname 0.0879 8 C6 3.7266 -1.4280 0.7342 C.3 1 noname 0.0675 9 C7 0.7335 3.5631 -0.3327 C.3 1 noname 0.1762 10 O1 4.7581 -2.3520 0.4201 O.3 1 noname -0.1508 11 C8 1.3453 4.3602 0.7552 C.2 1 noname -0.0037 12 P1 5.3461 -2.9270 1.7221 P 1 noname 0.0400 13 C9 2.4571 5.2014 0.5208 C.2 1 noname 0.0588 14 C10 0.8964 4.2934 2.0998 C.2 1 noname 0.0353 15 O2 6.3921 -3.8640 1.4036 O.2 1 noname -0.1913 16 O3 4.2369 -3.6452 2.5130 O.3 1 noname -0.0947 17 O4 5.9246 -1.7818 2.5738 O.3 1 noname -0.1612 18 N2 3.0548 5.8875 1.5613 N.2 1 noname -0.2575 19 N3 2.9366 5.3350 -0.7234 N.3 1 noname -0.1113 20 N4 1.5210 4.9778 3.1086 N.2 1 noname -0.2771 21 C11 -0.2667 3.4700 2.4175 C.3 1 noname 0.0397 22 P2 4.8249 -4.2202 3.8150 P 1 noname -0.0793 23 C12 2.6017 5.7767 2.8461 C.2 1 noname 0.0573 24 O5 3.7878 -4.8918 4.5545 O.2 1 noname -0.3168 25 O6 5.4034 -3.0750 4.6667 O.3 1 noname -0.3483 26 O7 5.9436 -5.2223 3.4744 O.3 1 noname -0.3168 27 C13 3.2627 6.5023 3.9269 C.3 1 noname 0.0662 28 H1 -1.0788 2.0130 0.8704 H 1 noname 0.1392 29 H2 2.6592 -1.6757 -1.0922 H 1 noname 0.0350 30 H3 3.9262 -0.2767 -1.0466 H 1 noname 0.0350 31 H4 3.6879 2.6202 -0.5705 H 1 noname 0.0337 32 H5 3.5240 1.4441 -1.8964 H 1 noname 0.0337 33 H6 2.5411 2.9280 -1.8964 H 1 noname 0.0337 34 H7 4.2171 -0.6158 1.2707 H 1 noname 0.0580 35 H8 2.9501 -2.0148 1.2251 H 1 noname 0.0580 36 H9 1.3225 3.7526 -1.2300 H 1 noname 0.0973 37 H10 -0.3333 3.7866 -0.3238 H 1 noname 0.0973 38 H11 5.8191 -1.9906 3.5049 H 1 noname 0.2283 39 H12 2.3011 5.3854 -1.5068 H 1 noname 0.1258 40 H13 3.9335 5.3854 -0.8777 H 1 noname 0.1258 41 H14 -0.3736 3.3943 3.4996 H 1 noname 0.0296 42 H15 -1.1616 3.9269 1.9950 H 1 noname 0.0296 43 H16 -0.1332 2.4741 1.9950 H 1 noname 0.0296 44 H17 5.2979 -3.2838 5.5978 H 1 noname 0.1815 45 H18 3.6937 5.7911 4.6315 H 1 noname 0.0312 46 H19 4.0532 7.1288 3.5136 H 1 noname 0.0312 47 H20 2.5348 7.1288 4.4423 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 8 10 1 11 9 11 1 12 12 10 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 12 17 1 18 13 18 1 19 13 19 1 20 14 20 2 21 14 21 1 22 22 16 1 23 18 23 2 24 20 23 1 25 22 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 3 28 1 30 5 29 1 31 5 30 1 32 7 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 8 35 1 37 9 36 1 38 9 37 1 39 17 38 1 40 19 39 1 41 19 40 1 42 21 41 1 43 21 42 1 44 21 43 1 45 25 44 1 46 27 45 1 47 27 46 1 48 27 47 1 @SUBSTRUCTURE 1 noname 1