@MOLECULE DB06940 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7388 2.9889 -2.6920 O.2 1 noname -0.2837 2 C1 -4.6792 1.9342 -2.0239 C.2 1 noname 0.0457 3 N1 -5.8032 1.2760 -1.7090 N.3 1 noname 0.0155 4 C2 -3.4469 1.4440 -1.6075 C.2 1 noname -0.0210 5 O2 -6.9160 1.9290 -1.5506 O.3 1 noname -0.3089 6 C3 -3.3806 0.2711 -0.8645 C.2 1 noname -0.0127 7 C4 -2.2810 2.1267 -1.9341 C.2 1 noname -0.0364 8 C5 -7.4006 1.7254 -0.2314 C.3 1 noname 0.0578 9 C6 -2.1484 -0.2191 -0.4481 C.2 1 noname -0.0215 10 C7 -1.0488 1.6365 -1.5177 C.2 1 noname -0.0520 11 N2 -2.0844 -1.3498 0.2681 N.3 1 noname 0.0113 12 C8 -0.9824 0.4636 -0.7747 C.2 1 noname -0.0347 13 C9 -0.8047 -1.6257 0.5540 C.2 1 noname 0.0627 14 C10 0.3119 -0.0513 -0.3373 C.3 1 noname 0.0052 15 N3 0.1248 -1.8303 -0.4279 N.2 1 noname -0.1835 16 C11 -0.3414 -1.7211 1.8921 C.2 1 noname -0.0696 17 C12 1.4479 -2.1157 -0.1794 C.2 1 noname 0.0741 18 N4 0.9719 -2.0045 2.1131 N.3 1 noname -0.0409 19 C13 -1.0127 -1.5715 3.1015 C.2 1 noname 0.0257 20 N5 1.8433 -2.1965 1.1359 N.2 1 noname -0.2716 21 C14 1.1782 -2.0443 3.4546 C.2 1 noname -0.0279 22 C15 -0.0390 -1.7787 4.0835 C.2 1 noname 0.0209 23 C16 -2.4261 -1.2650 3.3017 C.3 1 noname 0.0205 24 C17 -0.2485 -1.7285 5.4567 C.2 1 noname 0.0215 25 O3 0.7028 -1.9315 6.2419 O.2 1 noname -0.2942 26 N6 -1.4701 -1.4624 5.9388 N.3 1 noname -0.0765 27 C18 -1.6826 -1.4114 7.3318 C.3 1 noname 0.0002 28 C19 -3.1524 -1.0924 7.6122 C.3 1 noname -0.0522 29 H1 -5.8116 0.2732 -1.5895 H 1 noname 0.1647 30 H2 -4.2949 -0.2643 -0.6084 H 1 noname 0.0647 31 H3 -2.3330 3.0464 -2.5167 H 1 noname 0.0630 32 H4 -7.4737 0.6562 -0.0322 H 1 noname 0.0551 33 H5 -6.7145 2.1818 0.4821 H 1 noname 0.0551 34 H6 -8.3854 2.1818 -0.1316 H 1 noname 0.0551 35 H7 -0.1345 2.1718 -1.7738 H 1 noname 0.0626 36 H8 -2.8780 -1.9078 0.5491 H 1 noname 0.1358 37 H9 0.3479 -0.0656 0.7520 H 1 noname 0.0280 38 H10 0.4480 -1.0633 -0.7187 H 1 noname 0.0280 39 H11 1.1059 0.5907 -0.7187 H 1 noname 0.0280 40 H12 2.1559 -2.2718 -0.9933 H 1 noname 0.1079 41 H13 2.1355 -2.2497 3.9337 H 1 noname 0.0821 42 H14 -2.6400 -1.2186 4.3695 H 1 noname 0.0280 43 H15 -2.6580 -0.3040 2.8426 H 1 noname 0.0280 44 H16 -3.0353 -2.0436 2.8426 H 1 noname 0.0280 45 H17 -2.2106 -1.3046 5.2704 H 1 noname 0.1313 46 H18 -1.4791 -2.4200 7.6917 H 1 noname 0.0430 47 H19 -1.0799 -0.5748 7.6851 H 1 noname 0.0430 48 H20 -3.3174 -1.0566 8.6890 H 1 noname 0.0243 49 H21 -3.4047 -0.1269 7.1736 H 1 noname 0.0243 50 H22 -3.7823 -1.8664 7.1736 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 1 22 18 20 1 23 19 22 1 24 19 23 1 25 21 22 2 26 22 24 1 27 24 25 2 28 24 26 1 29 26 27 1 30 27 28 1 31 3 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 10 35 1 38 11 36 1 39 14 37 1 40 14 38 1 41 14 39 1 42 17 40 1 43 21 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 28 48 1 51 28 49 1 52 28 50 1 @SUBSTRUCTURE 1 noname 1