@MOLECULE DB03086 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9609 -2.4372 -0.2182 O.2 1 noname -0.2782 2 C1 -2.5687 -1.6649 0.6830 C.2 1 noname 0.0747 3 N1 -1.4637 -0.7471 0.6522 N.3 1 noname -0.0360 4 C2 -3.1524 -1.4682 2.0921 C.3 1 noname 0.1435 5 N2 -0.9822 -0.6702 -0.5903 N.3 1 noname -0.0816 6 O2 -3.4390 -0.1045 2.4321 O.3 1 noname -0.3820 7 C3 -4.4174 -2.2966 2.1316 C.3 1 noname 0.0393 8 C4 0.1408 0.0373 -0.7383 C.2 1 noname -0.0360 9 N3 -5.4388 -1.9294 1.1385 N.3 1 noname -0.3250 10 C5 -5.0269 -2.4118 3.5569 C.3 1 noname -0.0321 11 C6 1.2943 -0.2206 0.0891 C.2 1 noname -0.0617 12 C7 0.1050 1.1420 -1.6638 C.2 1 noname -0.0617 13 C8 -6.1213 -3.4973 3.5945 C.3 1 noname -0.0398 14 C9 2.3934 0.6850 0.0473 C.2 1 noname -0.0663 15 C10 1.2034 2.0453 -1.6982 C.2 1 noname -0.0663 16 C11 -7.0329 -3.3574 4.8549 C.3 1 noname -0.0504 17 C12 -5.5856 -4.9290 3.2012 C.3 1 noname -0.0504 18 C13 2.3229 1.8141 -0.8279 C.2 1 noname -0.0844 19 C14 -7.4842 -4.6690 5.5335 C.3 1 noname -0.0530 20 C15 -5.3320 -5.8444 4.4210 C.3 1 noname -0.0530 21 C16 3.4293 2.7667 -0.8371 C.3 1 noname -0.0064 22 C17 -6.5054 -5.8894 5.4437 C.3 1 noname -0.0533 23 H1 -1.0704 -0.2167 1.4165 H 1 noname 0.1509 24 H2 -2.4264 -1.7220 2.8644 H 1 noname 0.0715 25 H3 -1.4396 -1.1198 -1.3705 H 1 noname 0.1479 26 H4 -3.4588 -0.0103 3.3873 H 1 noname 0.2112 27 H5 -4.0868 -3.2728 1.7769 H 1 noname 0.0494 28 H6 -5.4935 -0.9803 0.7976 H 1 noname 0.1187 29 H7 -6.0853 -2.6265 0.7976 H 1 noname 0.1187 30 H8 -4.2275 -2.7584 4.2117 H 1 noname 0.0286 31 H9 -5.5263 -1.4646 3.7608 H 1 noname 0.0286 32 H10 1.3351 -1.0932 0.7410 H 1 noname 0.0639 33 H11 -0.7439 1.2926 -2.3306 H 1 noname 0.0639 34 H12 -6.8227 -3.2961 2.7848 H 1 noname 0.0303 35 H13 3.2705 0.5173 0.6724 H 1 noname 0.0625 36 H14 1.1876 2.8975 -2.3777 H 1 noname 0.0625 37 H15 -6.4210 -2.8503 5.6009 H 1 noname 0.0269 38 H16 -7.9526 -2.8939 4.4979 H 1 noname 0.0269 39 H17 -6.3834 -5.4102 2.6355 H 1 noname 0.0269 40 H18 -4.6086 -4.7755 2.7428 H 1 noname 0.0269 41 H19 -7.5495 -4.4265 6.5942 H 1 noname 0.0266 42 H20 -8.3777 -4.9726 4.9879 H 1 noname 0.0266 43 H21 -5.2491 -6.8537 4.0178 H 1 noname 0.0266 44 H22 -4.4908 -5.3988 4.9519 H 1 noname 0.0266 45 H23 3.7096 3.0080 0.1882 H 1 noname 0.0279 46 H24 4.2829 2.3271 -1.3533 H 1 noname 0.0279 47 H25 3.1215 3.6760 -1.3533 H 1 noname 0.0279 48 H26 -6.0181 -5.9283 6.4180 H 1 noname 0.0266 49 H27 -7.1265 -6.7212 5.1114 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 10 13 1 13 11 14 1 14 12 15 2 15 13 16 1 16 13 17 1 17 14 18 2 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 19 22 1 23 20 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 22 49 1 @SUBSTRUCTURE 1 noname 1