@MOLECULE DB01691 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.2627 -1.1933 1.0409 O.2 1 noname -0.2747 2 C1 2.1075 -0.7278 1.1470 C.2 1 noname 0.1351 3 N1 0.9780 -1.5760 1.4134 N.3 1 noname -0.1129 4 C2 1.8283 0.7956 0.9966 C.3 1 noname 0.0257 5 C3 -0.3192 -1.1729 1.5020 C.2 1 noname 0.0394 6 C4 0.3455 1.2494 1.0339 C.3 1 noname -0.0164 7 N2 -1.2879 -2.1080 1.7540 N.2 1 noname -0.2281 8 C5 -0.6517 0.2014 1.3255 C.2 1 noname 0.0061 9 C6 -2.6066 -1.7694 1.8666 C.2 1 noname 0.0129 10 C7 -1.9997 0.5689 1.4399 C.2 1 noname -0.0199 11 C8 -2.9845 -0.4122 1.7281 C.2 1 noname -0.0127 12 C9 -4.3082 -0.0976 1.8980 C.2 1 noname -0.0093 13 C10 -4.7600 1.1072 2.2404 C.2 1 noname 0.0292 14 C11 -6.1473 1.3434 2.3558 C.2 1 noname 0.0188 15 O2 -7.0923 0.5576 2.1276 O.2 1 noname -0.2976 16 N3 -6.2068 2.7153 2.8022 N.3 1 noname -0.0695 17 C12 -7.6131 3.0783 2.7875 C.3 1 noname 0.0328 18 C13 -5.1219 3.5347 3.1758 C.3 1 noname -0.0051 19 C14 -7.8934 4.2581 3.6285 C.2 1 noname -0.0248 20 C15 -9.1362 4.8460 3.7759 C.2 1 noname -0.0283 21 C16 -7.0376 4.8827 4.5533 C.2 1 noname -0.0981 22 C17 -8.9825 5.8296 4.7825 C.2 1 noname -0.0849 23 C18 -10.4027 4.5347 3.1956 C.2 1 noname -0.0389 24 N4 -7.7141 5.8431 5.2167 N.3 1 noname -0.0689 25 C19 -10.0948 6.5504 5.2975 C.2 1 noname -0.0430 26 C20 -11.5164 5.2521 3.7097 C.2 1 noname -0.0539 27 C21 -7.1813 6.7082 6.1942 C.3 1 noname -0.0690 28 C22 -11.3691 6.2087 4.7544 C.2 1 noname -0.0509 29 H1 1.1109 -2.5673 1.5543 H 1 noname 0.1386 30 H2 2.2879 1.2578 1.8702 H 1 noname 0.0364 31 H3 2.1779 1.0527 -0.0033 H 1 noname 0.0364 32 H4 0.2588 1.9431 1.8702 H 1 noname 0.0322 33 H5 0.1011 1.5796 0.0243 H 1 noname 0.0322 34 H6 -3.3343 -2.5574 2.0609 H 1 noname 0.0846 35 H7 -2.2809 1.6134 1.3053 H 1 noname 0.0633 36 H8 -5.0637 -0.8690 1.7486 H 1 noname 0.0631 37 H9 -4.0133 1.8802 2.4216 H 1 noname 0.0675 38 H10 -7.8354 3.3703 1.7611 H 1 noname 0.0486 39 H11 -8.1423 2.2412 3.2427 H 1 noname 0.0486 40 H12 -5.0596 3.5818 4.2630 H 1 noname 0.0399 41 H13 -4.1973 3.1178 2.7766 H 1 noname 0.0399 42 H14 -5.2701 4.5381 2.7766 H 1 noname 0.0399 43 H15 -5.9874 4.6526 4.7325 H 1 noname 0.0794 44 H16 -10.5130 3.7921 2.4054 H 1 noname 0.0629 45 H17 -9.9778 7.3183 6.0622 H 1 noname 0.0642 46 H18 -12.5061 5.0643 3.2934 H 1 noname 0.0622 47 H19 -7.4176 6.3245 7.1867 H 1 noname 0.0436 48 H20 -6.0993 6.7678 6.0759 H 1 noname 0.0436 49 H21 -7.6149 7.7012 6.0759 H 1 noname 0.0436 50 H22 -12.2603 6.6949 5.1511 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 8 10 2 11 9 11 2 12 10 11 1 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 1 19 16 18 1 20 17 19 1 21 19 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 22 24 1 28 23 26 2 29 24 27 1 30 25 28 2 31 26 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 6 32 1 36 6 33 1 37 9 34 1 38 10 35 1 39 12 36 1 40 13 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1