@MOLECULE 172218 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 5.6539 -1.0753 2.2948 F 1 noname -0.1570 2 C1 4.3660 -1.0445 2.4760 C.2 1 noname 0.0637 3 C2 3.7867 -0.4566 3.6466 C.2 1 noname 0.0393 4 C3 3.4649 -1.5938 1.5202 C.2 1 noname 0.0195 5 C4 4.5765 0.2755 4.6565 C.2 1 noname 0.0311 6 C5 2.3932 -0.4784 3.9347 C.2 1 noname -0.0003 7 C6 2.0155 -1.5682 1.7227 C.2 1 noname -0.0104 8 O1 4.2541 0.2410 5.8637 O.2 1 noname -0.2914 9 N1 5.7469 1.0445 4.2177 N.3 1 noname -0.0634 10 C7 1.5225 -1.0340 2.9626 C.2 1 noname -0.0350 11 C8 1.0563 -2.0385 0.7030 C.2 1 noname -0.0052 12 C9 6.6574 1.4503 5.3085 C.3 1 noname 0.0189 13 C10 5.7809 1.9273 3.0157 C.3 1 noname 0.0189 14 C11 -0.3032 -2.5071 0.9437 C.2 1 noname 0.0144 15 C12 1.5362 -2.0142 -0.6489 C.2 1 noname -0.0206 16 C13 8.0426 1.0225 4.7652 C.3 1 noname 0.0116 17 C14 7.1511 1.5807 2.3610 C.3 1 noname 0.0116 18 C15 -0.9650 -2.5631 2.0859 C.1 1 noname -0.0194 19 C16 -1.0779 -2.9877 -0.1383 C.2 1 noname 0.0216 20 C17 0.7266 -2.4957 -1.7034 C.2 1 noname -0.0093 21 N2 8.2867 1.4649 3.3435 N.3 1 noname -0.3009 22 C18 -1.6126 -2.6255 3.1026 C.1 1 noname -0.0286 23 N3 -0.5244 -2.9631 -1.3879 N.2 1 noname -0.2584 24 C19 -2.4302 -3.4957 0.0739 C.3 1 noname 0.0440 25 C20 9.3565 0.6578 2.7589 C.3 1 noname -0.0045 26 C21 -2.3105 -2.6892 4.2383 C.2 1 noname -0.0250 27 C22 -2.5031 -4.9559 -0.3770 C.3 1 noname -0.0597 28 C23 10.6370 0.8391 3.5765 C.3 1 noname -0.0524 29 C24 -1.7830 -2.1032 5.4313 C.2 1 noname 0.0132 30 C25 -3.5872 -3.3399 4.3017 C.2 1 noname -0.0240 31 N4 -2.5453 -2.2015 6.5823 N.2 1 noname -0.2618 32 C26 -4.3566 -3.4296 5.4997 C.2 1 noname -0.0301 33 C27 -3.7732 -2.8254 6.6491 C.2 1 noname 0.0184 34 N5 -4.4291 -2.8635 7.8170 N.3 1 noname -0.1129 35 C28 -4.6824 -1.5481 8.2570 C.3 1 noname -0.0101 36 H1 3.8904 -2.0399 0.6213 H 1 noname 0.0660 37 H2 2.0042 -0.0812 4.8723 H 1 noname 0.0631 38 H3 0.4531 -1.0508 3.1726 H 1 noname 0.0629 39 H4 6.6250 2.5377 5.3763 H 1 noname 0.0449 40 H5 6.4169 0.8424 6.1807 H 1 noname 0.0449 41 H6 4.9821 1.6029 2.3489 H 1 noname 0.0449 42 H7 5.8118 2.9584 3.3678 H 1 noname 0.0449 43 H8 2.5283 -1.6250 -0.8778 H 1 noname 0.0645 44 H9 8.7853 1.5483 5.3652 H 1 noname 0.0444 45 H10 8.0390 -0.0671 4.7344 H 1 noname 0.0444 46 H11 7.0442 0.5852 1.9302 H 1 noname 0.0444 47 H12 7.4109 2.4256 1.7233 H 1 noname 0.0444 48 H13 1.0609 -2.5064 -2.7408 H 1 noname 0.0839 49 H14 -2.5923 -3.4754 1.1516 H 1 noname 0.0329 50 H15 -3.0754 -2.9149 -0.5853 H 1 noname 0.0329 51 H16 9.0421 -0.3803 2.8661 H 1 noname 0.0427 52 H17 9.5379 1.0727 1.7674 H 1 noname 0.0427 53 H18 -2.5356 -5.6051 0.4979 H 1 noname 0.0234 54 H19 -3.4018 -5.1070 -0.9751 H 1 noname 0.0234 55 H20 -1.6240 -5.1958 -0.9751 H 1 noname 0.0234 56 H21 10.3974 0.8051 4.6393 H 1 noname 0.0243 57 H22 11.3376 0.0394 3.3363 H 1 noname 0.0243 58 H23 11.0882 1.8018 3.3363 H 1 noname 0.0243 59 H24 -0.8205 -1.5926 5.4627 H 1 noname 0.0853 60 H25 -3.9927 -3.7884 3.3948 H 1 noname 0.0637 61 H26 -5.3259 -3.9268 5.5346 H 1 noname 0.0656 62 H27 -4.6851 -3.7241 8.2797 H 1 noname 0.1292 63 H28 -4.6870 -1.5241 9.3467 H 1 noname 0.0396 64 H29 -3.9041 -0.8834 7.8822 H 1 noname 0.0396 65 H30 -5.6519 -1.2200 7.8822 H 1 noname 0.0396 @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 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 20 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 32 61 1 65 34 62 1 66 35 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1