@MOLECULE 117587577 42 44 1 SMALL USER_CHARGES @ATOM 1 F1 0.5474 -6.9799 -2.1605 F 1 noname -0.2505 2 O1 -5.0622 0.3478 4.0016 O.2 1 noname -0.2812 3 N1 1.2692 -1.1109 1.2040 N.3 1 noname 0.0049 4 N2 2.2366 0.9942 1.3758 N.2 1 noname -0.2331 5 N3 0.9480 2.9226 0.9520 N.2 1 noname -0.2438 6 N4 -3.4899 0.2675 2.4310 N.3 1 noname -0.1409 7 C1 -0.1573 0.8023 1.2726 C.2 1 noname -0.0054 8 C2 1.3760 -1.6127 -0.0706 C.2 1 noname -0.0318 9 C3 1.6646 -3.5395 -1.5495 C.2 1 noname -0.0568 10 C4 1.1183 0.2219 1.3784 C.2 1 noname 0.0461 11 C5 -0.1995 2.1919 0.9930 C.2 1 noname 0.0526 12 C6 1.4979 -3.0087 -0.2418 C.2 1 noname -0.0580 13 C7 1.7909 -4.9973 -1.7532 C.3 1 noname 0.0233 14 C8 -1.3517 0.0624 1.4326 C.2 1 noname 0.0046 15 C9 -2.5488 0.7858 1.5909 C.2 1 noname -0.0115 16 C10 1.3909 -0.7716 -1.2186 C.2 1 noname -0.0629 17 C11 1.7053 -2.6662 -2.6699 C.2 1 noname -0.0827 18 C12 -1.4479 2.8018 0.7677 C.2 1 noname 0.0004 19 C13 -2.6337 2.0857 1.0455 C.2 1 noname -0.0099 20 C14 1.5614 -1.2846 -2.5043 C.2 1 noname -0.0632 21 C15 0.4082 -5.6288 -1.9736 C.3 1 noname 0.0935 22 C16 2.1440 2.3355 1.2020 C.2 1 noname 0.0497 23 C17 -4.1951 0.9868 3.3881 C.2 1 noname 0.0852 24 C18 -4.1075 2.3015 3.8100 C.2 1 noname 0.0267 25 C19 -3.0338 3.0944 3.7732 C.2 1 noname -0.0491 26 H1 2.0155 -1.4244 1.7385 H 1 noname 0.1357 27 H2 1.4640 -3.6252 0.5833 H 1 noname 0.0642 28 H3 2.2606 -5.4471 -0.8785 H 1 noname 0.0342 29 H4 2.3597 -5.2160 -2.6570 H 1 noname 0.0342 30 H5 -1.3299 -0.9566 1.5348 H 1 noname 0.0647 31 H6 1.2930 0.2437 -1.1615 H 1 noname 0.0639 32 H7 1.8271 -3.0106 -3.6277 H 1 noname 0.0625 33 H8 -1.5250 3.7760 0.4379 H 1 noname 0.0646 34 H9 -3.5318 2.5413 0.9829 H 1 noname 0.0640 35 H10 1.5809 -0.6331 -3.2971 H 1 noname 0.0623 36 H11 -0.2183 -5.4453 -1.1007 H 1 noname 0.0627 37 H12 -0.0572 -5.1862 -2.8543 H 1 noname 0.0627 38 H13 -3.5866 -0.7014 2.4497 H 1 noname 0.1374 39 H14 2.9983 2.8851 1.2396 H 1 noname 0.1062 40 H15 -4.9345 2.6994 4.1811 H 1 noname 0.0668 41 H16 -2.1777 2.7519 3.4126 H 1 noname 0.0539 42 H17 -3.0938 4.0246 4.1065 H 1 noname 0.0539 @BOND 1 1 21 1 2 2 23 2 3 3 8 1 4 3 10 1 5 3 26 1 6 4 10 2 7 4 22 1 8 5 11 1 9 5 22 2 10 6 15 1 11 6 23 1 12 6 38 1 13 7 10 1 14 7 11 2 15 7 14 1 16 8 12 1 17 8 16 2 18 9 12 2 19 9 13 1 20 9 17 1 21 11 18 1 22 12 27 1 23 13 21 1 24 13 28 1 25 13 29 1 26 14 15 2 27 14 30 1 28 15 19 1 29 16 20 1 30 16 31 1 31 17 20 2 32 17 32 1 33 18 19 2 34 18 33 1 35 19 34 1 36 20 35 1 37 21 36 1 38 21 37 1 39 22 39 1 40 23 24 1 41 24 25 2 42 24 40 1 43 25 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1