@MOLECULE 136452 54 59 1 SMALL USER_CHARGES @ATOM 1 F1 1.8676 -3.5622 3.5235 F 1 noname -0.1578 2 C1 2.2590 -2.3726 3.1710 C.2 1 noname 0.0652 3 C2 3.4217 -1.7733 3.7554 C.2 1 noname 0.0404 4 C3 1.5506 -1.6295 2.1990 C.2 1 noname 0.0262 5 C4 4.0180 -2.3452 4.8880 C.2 1 noname 0.0921 6 C5 3.9183 -0.4845 3.3803 C.2 1 noname 0.0010 7 C6 2.0182 -0.3164 1.8338 C.2 1 noname -0.0041 8 N1 5.1966 -1.9773 5.4211 N.2 1 noname -0.2705 9 N2 3.3824 -3.1474 5.7526 N.2 1 noname -0.1846 10 C7 3.2010 0.2471 2.4172 C.2 1 noname -0.0277 11 C8 1.3144 0.4471 0.8582 C.2 1 noname 0.0614 12 N3 5.2633 -2.4739 6.6056 N.3 1 noname -0.0026 13 C9 4.1595 -3.1993 6.8393 C.2 1 noname -0.0102 14 C10 1.6561 1.6935 0.3274 C.2 1 noname 0.0214 15 C11 0.1262 0.1464 0.1802 C.2 1 noname 0.0444 16 N4 2.7285 2.4947 0.5221 N.2 1 noname -0.1911 17 N5 0.7012 2.0795 -0.5415 N.3 1 noname -0.0577 18 N6 -0.1920 1.1668 -0.6396 N.2 1 noname -0.2971 19 C12 2.8480 3.6916 -0.1523 C.2 1 noname 0.0801 20 C13 0.7094 3.2685 -1.2207 C.2 1 noname -0.0350 21 N7 3.9660 4.4417 0.1323 N.3 1 noname -0.0698 22 C14 1.8206 4.1261 -1.0395 C.2 1 noname 0.0215 23 C15 4.6106 4.4820 1.3820 C.2 1 noname 0.1401 24 C16 4.7777 5.1395 -0.7870 C.3 1 noname 0.0529 25 O1 4.1480 4.7340 2.5157 O.2 1 noname -0.2293 26 O2 5.9397 4.1544 0.9891 O.3 1 noname -0.1849 27 C17 4.6287 4.5147 -2.1756 C.3 1 noname -0.0200 28 C18 6.1732 4.8413 -0.2414 C.3 1 noname 0.0746 29 C19 5.5089 5.2714 -3.1724 C.3 1 noname -0.0361 30 C20 5.0614 3.0481 -2.1241 C.3 1 noname -0.0361 31 C21 5.3599 4.6466 -4.5611 C.3 1 noname -0.0045 32 C22 4.9124 2.4233 -3.5127 C.3 1 noname -0.0045 33 N8 5.2662 3.2042 -4.6828 N.3 1 noname -0.3166 34 H1 0.6610 -2.0606 1.7399 H 1 noname 0.0660 35 H2 4.8250 -0.0683 3.8194 H 1 noname 0.0631 36 H3 3.5563 1.2360 2.1273 H 1 noname 0.0629 37 H4 6.0384 -2.3223 7.2352 H 1 noname 0.1766 38 H5 3.9322 -3.7402 7.7579 H 1 noname 0.1028 39 H6 -0.4709 -0.7603 0.2776 H 1 noname 0.0864 40 H7 -0.1269 3.5196 -1.8731 H 1 noname 0.0815 41 H8 1.8826 5.0811 -1.5613 H 1 noname 0.0670 42 H9 4.4955 6.1912 -0.8364 H 1 noname 0.0505 43 H10 3.5872 4.5754 -2.4915 H 1 noname 0.0321 44 H11 6.6674 4.1338 -0.9073 H 1 noname 0.0590 45 H12 6.6604 5.7828 0.0120 H 1 noname 0.0590 46 H13 5.1106 6.2839 -3.2385 H 1 noname 0.0283 47 H14 6.5422 5.1113 -2.8645 H 1 noname 0.0283 48 H15 6.1257 3.0421 -1.8889 H 1 noname 0.0283 49 H16 4.3560 2.5347 -1.4707 H 1 noname 0.0283 50 H17 4.4007 4.9965 -4.9425 H 1 noname 0.0428 51 H18 6.2793 4.8873 -5.0949 H 1 noname 0.0428 52 H19 5.6159 1.5911 -3.5406 H 1 noname 0.0428 53 H20 3.8459 2.2399 -3.6427 H 1 noname 0.0428 54 H21 5.4443 2.7511 -5.5677 H 1 noname 0.1222 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 1 34 27 30 1 35 29 31 1 36 30 32 1 37 31 33 1 38 32 33 1 39 4 34 1 40 6 35 1 41 10 36 1 42 12 37 1 43 13 38 1 44 15 39 1 45 20 40 1 46 22 41 1 47 24 42 1 48 27 43 1 49 28 44 1 50 28 45 1 51 29 46 1 52 29 47 1 53 30 48 1 54 30 49 1 55 31 50 1 56 31 51 1 57 32 52 1 58 32 53 1 59 33 54 1 @SUBSTRUCTURE 1 noname 1