@MOLECULE 213784 52 57 1 SMALL USER_CHARGES @ATOM 1 F1 1.5856 -7.0781 0.3630 F 1 noname -0.1661 2 C1 1.9887 -5.9442 -0.2937 C.3 1 noname 0.4161 3 F2 3.1555 -6.1968 -0.9678 F 1 noname -0.1661 4 F3 2.1944 -4.9385 0.6150 F 1 noname -0.1661 5 C2 0.9563 -5.5385 -1.2431 C.2 1 noname -0.0003 6 C3 0.3187 -4.2601 -1.1486 C.2 1 noname 0.0064 7 C4 0.5417 -6.4014 -2.3036 C.2 1 noname -0.0214 8 C5 -0.7383 -3.8207 -2.0296 C.2 1 noname -0.0070 9 C6 -0.4589 -6.0421 -3.2568 C.2 1 noname -0.0424 10 N1 -1.3945 -2.5425 -1.8557 N.3 1 noname -0.1044 11 C7 -1.0778 -4.7621 -3.0996 C.2 1 noname -0.0252 12 C8 -2.4055 -2.1636 -2.8482 C.2 1 noname 0.0557 13 C9 -1.1900 -1.5018 -0.8584 C.2 1 noname 0.0536 14 O1 -3.4212 -2.8378 -3.1246 O.2 1 noname -0.2687 15 N2 -2.0547 -0.8739 -3.4746 N.3 1 noname -0.0437 16 C10 -0.7417 -1.6609 0.4910 C.2 1 noname 0.0532 17 C11 -1.4929 -0.1268 -1.2052 C.2 1 noname 0.0308 18 C12 -2.1368 0.2122 -2.4817 C.3 1 noname 0.0351 19 C13 -1.6933 -0.7054 -4.8271 C.3 1 noname -0.0041 20 N3 -0.5563 -2.8510 1.1380 N.2 1 noname -0.2182 21 C14 -0.4826 -0.4946 1.3032 C.2 1 noname 0.0298 22 C15 -1.2674 0.9820 -0.3680 C.2 1 noname 0.0230 23 C16 -0.0833 -2.9946 2.4196 C.2 1 noname 0.0258 24 N4 -0.7460 0.7520 0.8509 N.2 1 noname -0.2323 25 C17 0.0171 -0.5605 2.6124 C.2 1 noname 0.0059 26 C18 0.0939 -4.3011 2.9775 C.2 1 noname -0.0281 27 C19 0.2233 -1.8275 3.1704 C.2 1 noname -0.0027 28 C20 -0.7432 -5.3762 2.5584 C.2 1 noname 0.0164 29 C21 1.1430 -4.5776 3.9112 C.2 1 noname -0.0089 30 N5 -0.5998 -6.6218 3.1114 N.2 1 noname -0.2488 31 C22 1.3382 -5.8985 4.3492 C.2 1 noname -0.0053 32 C23 0.3931 -6.8631 4.0136 C.2 1 noname 0.0662 33 C24 2.3471 -6.4825 5.0828 C.2 1 noname -0.0325 34 N6 0.7546 -8.0032 4.6074 N.3 1 noname -0.0411 35 C25 1.9586 -7.8161 5.2148 C.2 1 noname -0.1141 36 H1 0.6565 -3.5844 -0.3629 H 1 noname 0.0645 37 H2 1.0116 -7.3812 -2.3898 H 1 noname 0.0628 38 H3 -0.7377 -6.7146 -4.0680 H 1 noname 0.0623 39 H4 -1.8426 -4.4920 -3.8278 H 1 noname 0.0639 40 H5 -1.5645 1.0428 -2.8949 H 1 noname 0.0487 41 H6 -3.1964 0.3380 -2.2589 H 1 noname 0.0487 42 H7 -1.5685 -1.6823 -5.2942 H 1 noname 0.0399 43 H8 -2.4759 -0.1518 -5.3460 H 1 noname 0.0399 44 H9 -0.7563 -0.1518 -4.8865 H 1 noname 0.0399 45 H10 -1.4940 2.0073 -0.6605 H 1 noname 0.0843 46 H11 0.2383 0.3444 3.1784 H 1 noname 0.0646 47 H12 0.6200 -1.9046 4.1827 H 1 noname 0.0646 48 H13 -1.5114 -5.2427 1.7968 H 1 noname 0.0847 49 H14 1.7906 -3.7855 4.2871 H 1 noname 0.0637 50 H15 3.2451 -6.0006 5.4694 H 1 noname 0.0643 51 H16 0.2133 -8.8558 4.5988 H 1 noname 0.1537 52 H17 2.5178 -8.6024 5.7218 H 1 noname 0.0789 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 1 23 17 18 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 24 2 28 23 26 1 29 23 27 2 30 25 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 33 1 37 31 32 1 38 32 34 1 39 33 35 2 40 34 35 1 41 6 36 1 42 7 37 1 43 9 38 1 44 11 39 1 45 18 40 1 46 18 41 1 47 19 42 1 48 19 43 1 49 19 44 1 50 22 45 1 51 25 46 1 52 27 47 1 53 28 48 1 54 29 49 1 55 33 50 1 56 34 51 1 57 35 52 1 @SUBSTRUCTURE 1 noname 1