@MOLECULE 125362 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 5.4277 -7.5314 -0.9822 O.2 1 noname -0.2733 2 C1 4.8372 -6.5700 -0.4441 C.2 1 noname 0.0442 3 N1 3.5459 -6.6824 -0.1040 N.3 1 noname -0.1149 4 N2 5.4953 -5.4270 -0.2075 N.3 1 noname -0.0558 5 C2 2.9128 -5.6518 0.4728 C.2 1 noname 0.0119 6 C3 6.5552 -5.0361 -1.0512 C.3 1 noname 0.0096 7 N3 3.6312 -4.7713 1.2613 N.2 1 noname -0.2312 8 C4 1.5235 -5.4869 0.2625 C.2 1 noname -0.0024 9 C5 7.1306 -3.7048 -0.5639 C.3 1 noname -0.0495 10 C6 6.0358 -4.8743 -2.4812 C.3 1 noname -0.0495 11 C7 3.0610 -3.6758 1.8985 C.2 1 noname 0.0058 12 C8 0.9526 -4.3559 0.9245 C.2 1 noname -0.0292 13 C9 1.6514 -3.4321 1.7390 C.2 1 noname 0.0017 14 N4 1.0535 -2.3609 2.3526 N.3 1 noname 0.0147 15 C10 -0.1184 -1.6206 2.5985 C.2 1 noname 0.0624 16 N5 0.3461 -0.6146 3.4157 N.2 1 noname -0.2486 17 C11 -1.5366 -1.6188 2.2666 C.2 1 noname 0.0099 18 C12 -0.4146 0.3906 3.9446 C.2 1 noname 0.0086 19 C13 -2.3279 -2.4948 1.4641 C.2 1 noname 0.0827 20 C14 -2.3144 -0.5493 2.8368 C.2 1 noname -0.0056 21 C15 -1.7913 0.4546 3.6664 C.2 1 noname -0.0421 22 N6 -3.6856 -2.2938 1.2867 N.2 1 noname -0.2174 23 N7 -1.7630 -3.5635 0.8445 N.2 1 noname -0.2388 24 C16 -4.4450 -3.1231 0.5246 C.2 1 noname 0.0964 25 C17 -2.5111 -4.4078 0.0745 C.2 1 noname 0.0686 26 N8 -3.8430 -4.1715 -0.0720 N.2 1 noname -0.2276 27 N9 -5.7580 -2.9048 0.3698 N.3 1 noname -0.0771 28 C18 -1.8882 -5.5519 -0.5846 C.3 1 noname 0.0696 29 H1 3.0499 -7.5439 -0.2824 H 1 noname 0.1400 30 H2 5.2004 -4.8750 0.5853 H 1 noname 0.1326 31 H3 7.2876 -5.8402 -0.9790 H 1 noname 0.0464 32 H4 0.9434 -6.1718 -0.3559 H 1 noname 0.0656 33 H5 7.1374 -3.6891 0.5260 H 1 noname 0.0246 34 H6 8.1492 -3.5915 -0.9353 H 1 noname 0.0246 35 H7 6.5153 -2.8854 -0.9353 H 1 noname 0.0246 36 H8 5.8753 -5.8577 -2.9229 H 1 noname 0.0246 37 H9 5.0945 -4.3249 -2.4658 H 1 noname 0.0246 38 H10 6.7674 -4.3249 -3.0736 H 1 noname 0.0246 39 H11 3.6978 -3.0298 2.5028 H 1 noname 0.0857 40 H12 -0.1157 -4.1816 0.7963 H 1 noname 0.0641 41 H13 1.8184 -1.9197 2.8428 H 1 noname 0.1358 42 H14 0.0703 1.1316 4.5801 H 1 noname 0.0839 43 H15 -3.3820 -0.4955 2.6239 H 1 noname 0.0631 44 H16 -2.4224 1.2443 4.0740 H 1 noname 0.0639 45 H17 -6.1094 -1.9597 0.3115 H 1 noname 0.1273 46 H18 -6.3963 -3.6854 0.3115 H 1 noname 0.1273 47 H19 -1.5113 -6.2441 0.1684 H 1 noname 0.0312 48 H20 -2.6257 -6.0585 -1.2071 H 1 noname 0.0312 49 H21 -1.0624 -5.2074 -1.2071 H 1 noname 0.0312 @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 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 1 20 17 20 2 21 18 21 2 22 19 22 2 23 19 23 1 24 20 21 1 25 22 24 1 26 23 25 2 27 24 26 2 28 24 27 1 29 25 28 1 30 25 26 1 31 3 29 1 32 4 30 1 33 6 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 12 40 1 43 14 41 1 44 18 42 1 45 20 43 1 46 21 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1