@MOLECULE 136508 57 62 1 SMALL USER_CHARGES @ATOM 1 P1 7.4805 2.3181 9.5660 P 1 noname 0.0198 2 O1 7.5837 3.5243 10.3458 O.2 1 noname -0.1955 3 O2 6.0389 1.7813 9.6391 O.3 1 noname -0.1397 4 O3 8.4508 1.2609 10.1250 O.3 1 noname -0.1638 5 O4 7.8415 2.6220 8.1001 O.3 1 noname -0.1638 6 C1 5.9372 0.5919 8.8701 C.3 1 noname 0.1491 7 N1 4.6173 0.1004 8.9370 N.3 1 noname 0.0161 8 N2 3.5629 0.7324 8.5511 N.2 1 noname -0.2576 9 C2 4.2564 -1.1002 9.4124 C.2 1 noname 0.0019 10 C3 2.4911 -0.0436 8.8001 C.2 1 noname 0.0955 11 N3 2.9269 -1.2063 9.3088 N.2 1 noname -0.1807 12 C4 1.1377 0.3488 8.7196 C.2 1 noname 0.0405 13 C5 0.0938 -0.6351 8.7617 C.2 1 noname 0.0653 14 C6 0.8879 1.7572 8.7704 C.2 1 noname 0.0012 15 F1 0.3609 -1.9033 8.6480 F 1 noname -0.1578 16 C7 -1.2405 -0.1789 8.9314 C.2 1 noname 0.0263 17 C8 -0.4415 2.1933 8.9456 C.2 1 noname -0.0277 18 C9 -1.5052 1.2315 9.0487 C.2 1 noname -0.0039 19 C10 -2.8397 1.7248 9.2654 C.2 1 noname 0.0614 20 C11 -3.2920 3.0295 9.3319 C.2 1 noname 0.0214 21 C12 -4.0238 0.9954 9.4676 C.2 1 noname 0.0444 22 N4 -2.6228 4.2050 9.1854 N.2 1 noname -0.1905 23 N5 -4.6189 3.0681 9.5747 N.3 1 noname -0.0572 24 N6 -5.0512 1.8477 9.6483 N.2 1 noname -0.2970 25 C13 -3.2579 5.4096 9.2909 C.2 1 noname 0.0804 26 C14 -5.3406 4.2211 9.7012 C.2 1 noname -0.0349 27 N7 -2.4635 6.5159 9.1002 N.3 1 noname -0.0672 28 C15 -4.6620 5.4620 9.5599 C.2 1 noname 0.0220 29 C16 -1.0654 6.4836 9.3763 C.2 1 noname 0.1415 30 C17 -2.8063 7.7198 8.4103 C.3 1 noname 0.0921 31 O5 -0.4816 6.0076 10.3739 O.2 1 noname -0.2289 32 O6 -0.4942 7.1262 8.2383 O.3 1 noname -0.1843 33 C18 -3.1608 8.8424 9.3378 C.2 1 noname 0.0079 34 C19 -1.5107 7.9152 7.5870 C.3 1 noname 0.0800 35 N8 -4.4381 9.3851 9.2749 N.2 1 noname -0.2286 36 C20 -2.2471 9.3364 10.3218 C.2 1 noname 0.0000 37 C21 -4.9121 10.3956 10.0957 C.2 1 noname 0.0513 38 C22 -2.6767 10.3716 11.1939 C.2 1 noname 0.0142 39 C23 -3.9973 10.8877 11.0667 C.2 1 noname 0.0574 40 F2 -4.3798 11.8411 11.8651 F 1 noname -0.1573 41 H1 8.4303 1.2833 11.0846 H 1 noname 0.2283 42 H2 7.9592 1.7979 7.6221 H 1 noname 0.2283 43 H3 6.1148 0.8700 7.8313 H 1 noname 0.0810 44 H4 6.5722 -0.1519 9.3514 H 1 noname 0.0810 45 H5 4.9279 -1.8591 9.8139 H 1 noname 0.1032 46 H6 1.6949 2.4839 8.6774 H 1 noname 0.0631 47 H7 -2.0534 -0.9040 8.9713 H 1 noname 0.0660 48 H8 -0.6448 3.2627 9.0007 H 1 noname 0.0629 49 H9 -4.1313 -0.0892 9.4824 H 1 noname 0.0864 50 H10 -6.4091 4.1540 9.9056 H 1 noname 0.0815 51 H11 -5.1932 6.4091 9.6533 H 1 noname 0.0670 52 H12 -3.7307 7.6375 7.8387 H 1 noname 0.0569 53 H13 -1.6561 7.4735 6.6012 H 1 noname 0.0594 54 H14 -1.1957 8.9548 7.6774 H 1 noname 0.0594 55 H15 -1.2391 8.9303 10.4059 H 1 noname 0.0643 56 H16 -5.9281 10.7747 9.9858 H 1 noname 0.0870 57 H17 -2.0004 10.7656 11.9524 H 1 noname 0.0654 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 12 1 12 10 11 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 23 26 1 28 23 24 1 29 25 27 1 30 25 28 1 31 26 28 2 32 27 29 1 33 30 27 1 34 29 31 2 35 29 32 1 36 30 33 1 37 30 34 1 38 32 34 1 39 33 35 2 40 33 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 39 40 1 46 4 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 9 45 1 51 14 46 1 52 16 47 1 53 17 48 1 54 21 49 1 55 26 50 1 56 28 51 1 57 30 52 1 58 34 53 1 59 34 54 1 60 36 55 1 61 37 56 1 62 38 57 1 @SUBSTRUCTURE 1 noname 1