@MOLECULE 86278359 52 56 1 SMALL USER_CHARGES @ATOM 1 F1 0.3528 -0.5463 -3.7436 F 1 noname -0.1565 2 O1 2.2284 3.2195 -3.4681 O.2 1 noname -0.2893 3 N1 2.7064 1.1281 -3.3872 N.3 1 noname -0.0629 4 N2 5.5061 -1.6284 -2.4436 N.3 1 noname -0.0604 5 N3 6.6664 -3.3510 -1.3335 N.2 1 noname -0.2581 6 N4 7.1940 -2.7492 -3.5485 N.2 1 noname -0.2581 7 N5 -0.3923 4.2053 -4.2163 N.3 1 noname 0.0542 8 N6 -1.1625 5.2653 -4.1544 N.2 1 noname -0.2434 9 N7 0.5993 4.4349 -5.0313 N.2 1 noname -0.2434 10 C1 3.4590 -1.0166 -3.2306 C.3 1 noname -0.0095 11 C2 4.5624 -0.2303 -3.9494 C.3 1 noname -0.0095 12 C3 3.9459 1.1805 -4.1391 C.3 1 noname 0.0105 13 C4 2.7608 0.0874 -2.4182 C.3 1 noname 0.0105 14 C5 4.1423 -1.9515 -2.2541 C.3 1 noname 0.0104 15 C6 5.7503 -0.3328 -2.9675 C.3 1 noname 0.0104 16 C7 1.7274 2.0696 -3.4799 C.2 1 noname 0.0384 17 C8 6.4528 -2.5716 -2.4249 C.2 1 noname 0.0789 18 C9 0.2766 1.8753 -3.5194 C.2 1 noname 0.0567 19 C10 -0.6710 2.9539 -3.6693 C.2 1 noname 0.0465 20 C11 7.6245 -4.3052 -1.3438 C.2 1 noname 0.0065 21 C12 8.1552 -3.6847 -3.6271 C.2 1 noname 0.0065 22 C13 -0.2872 0.5563 -3.4652 C.2 1 noname 0.0622 23 C14 8.4027 -4.5076 -2.5082 C.2 1 noname -0.0471 24 C15 -2.0519 2.6893 -3.4586 C.2 1 noname -0.0258 25 C16 -1.6477 0.3385 -3.2118 C.2 1 noname -0.0117 26 C17 7.8026 -5.0843 -0.1171 C.3 1 noname 0.0342 27 C18 8.8804 -3.7766 -4.8960 C.3 1 noname 0.0342 28 C19 -2.5389 1.3941 -3.2241 C.2 1 noname -0.0277 29 C20 0.4982 5.6816 -5.4938 C.2 1 noname 0.0616 30 C21 -0.6637 6.2090 -4.9703 C.2 1 noname 0.0616 31 H1 4.8552 -0.6886 -4.9026 H 1 noname 0.0333 32 H2 2.8082 -1.5434 -3.9273 H 1 noname 0.0333 33 H3 3.7490 1.3645 -5.2052 H 1 noname 0.0439 34 H4 4.5995 1.9828 -3.7737 H 1 noname 0.0439 35 H5 1.8155 -0.1671 -1.9375 H 1 noname 0.0439 36 H6 3.5096 0.3899 -1.6861 H 1 noname 0.0439 37 H7 5.6324 0.4073 -2.1761 H 1 noname 0.0439 38 H8 6.7434 -0.2034 -3.3978 H 1 noname 0.0439 39 H9 3.9680 -2.9839 -2.5570 H 1 noname 0.0439 40 H10 3.8541 -1.7449 -1.2234 H 1 noname 0.0439 41 H11 9.1250 -5.2295 -2.5445 H 1 noname 0.0660 42 H12 -2.7533 3.4150 -3.5909 H 1 noname 0.0644 43 H13 -2.0121 -0.5966 -3.0404 H 1 noname 0.0653 44 H14 7.6286 -6.1394 -0.3282 H 1 noname 0.0295 45 H15 7.0930 -4.7428 0.6365 H 1 noname 0.0295 46 H16 8.8189 -4.9508 0.2538 H 1 noname 0.0295 47 H17 8.7467 -4.7720 -5.3196 H 1 noname 0.0295 48 H18 8.4932 -3.0312 -5.5906 H 1 noname 0.0295 49 H19 9.9410 -3.5951 -4.7223 H 1 noname 0.0295 50 H20 -3.5397 1.2304 -3.1548 H 1 noname 0.0624 51 H21 -1.0941 7.1168 -5.1859 H 1 noname 0.0874 52 H22 1.1409 6.1461 -6.1385 H 1 noname 0.0874 @BOND 1 1 22 1 2 2 16 2 3 3 12 1 4 3 13 1 5 3 16 1 6 4 14 1 7 4 15 1 8 4 17 1 9 5 17 1 10 5 20 2 11 6 17 2 12 6 21 1 13 7 8 1 14 7 9 1 15 7 19 1 16 8 30 2 17 9 29 2 18 10 11 1 19 10 13 1 20 10 14 1 21 10 32 1 22 11 12 1 23 11 15 1 24 11 31 1 25 12 33 1 26 12 34 1 27 13 35 1 28 13 36 1 29 14 39 1 30 14 40 1 31 15 37 1 32 15 38 1 33 16 18 1 34 18 19 2 35 18 22 1 36 19 24 1 37 20 23 1 38 20 26 1 39 21 23 2 40 21 27 1 41 22 25 2 42 23 41 1 43 24 28 2 44 24 42 1 45 25 28 1 46 25 43 1 47 26 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 29 30 1 55 29 52 1 56 30 51 1 @SUBSTRUCTURE 1 noname 1