@MOLECULE 71587973 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 7.7234 1.0254 1.0667 S.3 1 noname -0.0515 2 F1 0.5749 5.9835 1.8850 F 1 noname -0.1639 3 F2 -4.4023 7.1203 1.3508 F 1 noname -0.1661 4 F3 -3.4973 7.9735 -0.5009 F 1 noname -0.1661 5 F4 -4.9118 6.2870 -0.6221 F 1 noname -0.1661 6 O1 13.4786 3.0884 1.8829 O.3 1 noname -0.3357 7 N1 2.7094 2.0948 0.7004 N.3 1 noname -0.3017 8 N2 10.4538 1.0787 1.2547 N.3 1 noname 0.0332 9 N3 9.5630 3.0501 0.8661 N.2 1 noname -0.1457 10 N4 10.8166 3.2121 1.1344 N.2 1 noname -0.1403 11 N5 14.5505 1.6930 3.2045 N.2 1 noname -0.1821 12 C1 1.1348 2.7411 2.4772 C.3 1 noname -0.0078 13 C2 0.5566 3.1518 1.1015 C.3 1 noname 0.0482 14 C3 -0.0449 1.9509 1.8869 C.3 1 noname -0.0340 15 C4 2.5053 2.1065 2.1815 C.3 1 noname 0.0046 16 C5 1.5985 2.8166 0.0241 C.3 1 noname 0.0087 17 C6 0.9007 3.4432 3.8470 C.3 1 noname -0.0575 18 C7 -0.4825 4.1607 0.7852 C.2 1 noname 0.0012 19 C8 4.0476 2.5312 0.2350 C.3 1 noname -0.0009 20 C9 -0.4543 5.4957 1.2517 C.2 1 noname 0.0310 21 C10 -1.5486 3.7559 -0.0541 C.2 1 noname -0.0354 22 C11 5.1539 1.5689 0.6855 C.3 1 noname -0.0308 23 C12 -1.5675 6.3349 1.0311 C.2 1 noname 0.0244 24 C13 -2.6449 4.6066 -0.2879 C.2 1 noname -0.0302 25 C14 -2.6924 5.9022 0.2831 C.2 1 noname -0.0006 26 C15 6.5270 2.2135 0.4121 C.3 1 noname 0.0021 27 C16 -3.8723 6.8048 0.1203 C.3 1 noname 0.4162 28 C17 9.3180 1.7437 1.0149 C.2 1 noname 0.0409 29 C18 11.3722 2.0339 1.4629 C.2 1 noname 0.0297 30 C19 10.5817 -0.3319 1.2211 C.3 1 noname -0.0403 31 C20 12.6877 1.9985 2.0297 C.2 1 noname 0.0892 32 C21 13.3785 1.1108 2.8637 C.2 1 noname 0.0802 33 C22 13.0313 -0.1806 3.4392 C.3 1 noname 0.0522 34 C23 14.6014 2.8943 2.6129 C.2 1 noname 0.0987 35 H1 -1.0128 2.1282 2.3616 H 1 noname 0.0282 36 H2 0.1848 0.9366 1.5508 H 1 noname 0.0282 37 H3 2.5184 1.0798 2.5523 H 1 noname 0.0436 38 H4 3.2807 2.6661 2.7189 H 1 noname 0.0436 39 H5 1.1866 2.1831 -0.7638 H 1 noname 0.0440 40 H6 1.9323 3.7452 -0.4459 H 1 noname 0.0440 41 H7 1.6035 3.0407 4.5733 H 1 noname 0.0237 42 H8 -0.1053 3.2658 4.2268 H 1 noname 0.0237 43 H9 1.0825 4.5146 3.8020 H 1 noname 0.0237 44 H10 4.0846 2.5638 -0.8561 H 1 noname 0.0430 45 H11 4.2436 3.5387 0.6148 H 1 noname 0.0430 46 H12 -1.5376 2.8278 -0.4823 H 1 noname 0.0626 47 H13 5.0487 0.6201 0.1556 H 1 noname 0.0288 48 H14 5.0563 1.3665 1.7539 H 1 noname 0.0288 49 H15 -1.5591 7.2725 1.4366 H 1 noname 0.0659 50 H16 -3.4140 4.2570 -0.8634 H 1 noname 0.0628 51 H17 6.6891 2.3696 -0.6585 H 1 noname 0.0385 52 H18 6.6036 3.1774 0.9235 H 1 noname 0.0385 53 H19 10.6875 -0.7225 2.2412 H 1 noname 0.0437 54 H20 9.6967 -0.7660 0.7558 H 1 noname 0.0437 55 H21 11.5036 -0.6002 0.7051 H 1 noname 0.0437 56 H22 12.9848 -0.0939 4.5248 H 1 noname 0.0296 57 H23 12.0609 -0.4990 3.0583 H 1 noname 0.0296 58 H24 13.7881 -0.9156 3.1655 H 1 noname 0.0296 59 H25 15.3140 3.6138 2.6784 H 1 noname 0.1124 @BOND 1 1 26 1 2 1 28 1 3 2 20 1 4 3 27 1 5 4 27 1 6 5 27 1 7 6 31 1 8 6 34 1 9 7 15 1 10 7 16 1 11 7 19 1 12 8 28 1 13 8 29 1 14 8 30 1 15 9 10 1 16 9 28 2 17 10 29 2 18 11 32 1 19 11 34 2 20 12 13 1 21 12 14 1 22 12 15 1 23 12 17 1 24 13 14 1 25 13 16 1 26 13 18 1 27 14 35 1 28 14 36 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 17 41 1 34 17 42 1 35 17 43 1 36 18 20 2 37 18 21 1 38 19 22 1 39 19 44 1 40 19 45 1 41 20 23 1 42 21 24 2 43 21 46 1 44 22 26 1 45 22 47 1 46 22 48 1 47 23 25 2 48 23 49 1 49 24 25 1 50 24 50 1 51 25 27 1 52 26 51 1 53 26 52 1 54 29 31 1 55 30 53 1 56 30 54 1 57 30 55 1 58 31 32 2 59 32 33 1 60 33 56 1 61 33 57 1 62 33 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1