@MOLECULE 50363452 46 49 1 SMALL USER_CHARGES @ATOM 1 F1 4.2622 3.3908 2.2279 F 1 noname -0.1623 2 C1 3.3725 3.6876 1.3262 C.2 1 noname 0.0200 3 C2 2.5107 2.7061 0.8508 C.2 1 noname 0.0192 4 C3 3.2837 4.9861 0.8384 C.2 1 noname -0.0107 5 N1 2.5963 1.4542 1.3210 N.3 1 noname 0.0226 6 C4 1.5601 3.0232 -0.1126 C.2 1 noname -0.0413 7 C5 2.3331 5.3032 -0.1249 C.2 1 noname -0.0665 8 C6 1.6738 0.6883 0.7228 C.2 1 noname -0.0035 9 C7 1.4713 4.3217 -0.6004 C.2 1 noname -0.0647 10 N2 1.5957 0.4649 -0.6083 N.2 1 noname -0.2279 11 N3 0.6843 0.0252 1.3609 N.3 1 noname 0.0137 12 C8 0.5564 -0.3586 -0.7921 C.2 1 noname 0.0130 13 C9 -0.0192 -0.6654 0.4474 C.2 1 noname 0.0605 14 C10 0.4486 0.1524 2.7567 C.3 1 noname -0.0300 15 C11 -0.0255 -0.9483 -1.9338 C.2 1 noname 0.0482 16 N4 -1.0846 -1.5099 0.5934 N.2 1 noname -0.2292 17 C12 -0.5092 1.2963 3.0668 C.3 1 noname -0.0340 18 C13 -0.1945 -1.0339 3.4884 C.3 1 noname -0.0340 19 N5 -1.0916 -1.7967 -1.7384 N.2 1 noname -0.2521 20 C14 -1.6278 -2.0957 -0.5102 C.2 1 noname 0.0832 21 C15 -0.7731 1.0865 4.5494 C.3 1 noname -0.0514 22 C16 -0.7825 -0.4297 4.7623 C.3 1 noname -0.0514 23 N6 -2.6601 -2.9430 -0.3998 N.3 1 noname -0.0703 24 C17 -3.8698 -2.2234 -0.4836 C.3 1 noname 0.0000 25 C18 -5.0484 -3.1908 -0.3575 C.3 1 noname -0.0522 26 H1 3.9595 5.7558 1.2113 H 1 noname 0.0653 27 H2 3.2544 1.1371 2.0185 H 1 noname 0.1371 28 H3 0.8843 2.2535 -0.4854 H 1 noname 0.0640 29 H4 2.2635 6.3215 -0.5074 H 1 noname 0.0623 30 H5 0.7259 4.5704 -1.3558 H 1 noname 0.0623 31 H6 1.4962 0.2824 3.0282 H 1 noname 0.0510 32 H7 0.3398 -0.7531 -2.9420 H 1 noname 0.0865 33 H8 0.0268 2.2374 2.9434 H 1 noname 0.0285 34 H9 -1.4390 1.1236 2.5248 H 1 noname 0.0285 35 H10 -1.0233 -1.3935 2.8786 H 1 noname 0.0285 36 H11 0.6023 -1.7172 3.7825 H 1 noname 0.0285 37 H12 0.0802 1.4913 5.0934 H 1 noname 0.0267 38 H13 -1.7773 1.4557 4.7578 H 1 noname 0.0267 39 H14 -1.8235 -0.7468 4.8253 H 1 noname 0.0267 40 H15 -0.0948 -0.6518 5.5783 H 1 noname 0.0267 41 H16 -2.5473 -3.9390 -0.2763 H 1 noname 0.1311 42 H17 -3.8753 -1.5661 0.3858 H 1 noname 0.0430 43 H18 -3.8842 -1.7993 -1.4876 H 1 noname 0.0430 44 H19 -5.2628 -3.3668 0.6966 H 1 noname 0.0243 45 H20 -5.9257 -2.7595 -0.8397 H 1 noname 0.0243 46 H21 -4.7964 -4.1353 -0.8397 H 1 noname 0.0243 @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 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 13 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 16 20 2 22 17 21 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 23 24 1 28 24 25 1 29 4 26 1 30 5 27 1 31 6 28 1 32 7 29 1 33 9 30 1 34 14 31 1 35 15 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 18 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 @SUBSTRUCTURE 1 noname 1