@MOLECULE 116192 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 4.5491 2.1583 -1.7324 F 1 noname -0.1568 2 C1 3.2778 1.9706 -1.9350 C.2 1 noname 0.0676 3 C2 2.2900 2.6439 -1.1500 C.2 1 noname 0.0465 4 C3 2.8094 1.0851 -2.9491 C.2 1 noname 0.0321 5 C4 2.6838 3.6560 -0.1682 C.2 1 noname 0.0324 6 C5 0.8831 2.4555 -1.2867 C.2 1 noname 0.0037 7 C6 1.3990 0.8867 -3.1484 C.2 1 noname -0.0001 8 O1 2.7478 3.3915 1.0518 O.2 1 noname -0.2913 9 N1 3.0046 5.0138 -0.6866 N.3 1 noname -0.0633 10 C7 0.4414 1.5699 -2.3006 C.2 1 noname -0.0216 11 C8 0.8916 0.0191 -4.1887 C.2 1 noname 0.0476 12 C9 3.1413 5.9234 0.4967 C.3 1 noname 0.0190 13 C10 2.2700 5.5399 -1.9028 C.3 1 noname 0.0190 14 N2 -0.3500 0.3483 -4.6877 N.2 1 noname -0.2222 15 C11 1.5550 -1.1529 -4.7237 C.2 1 noname 0.0406 16 C12 1.8134 6.6852 0.8372 C.3 1 noname 0.0121 17 C13 1.1932 6.6297 -1.6369 C.3 1 noname 0.0121 18 C14 -1.0104 -0.3812 -5.6281 C.2 1 noname 0.0454 19 C15 2.7300 -1.6320 -4.4126 C.1 1 noname -0.0101 20 C16 0.8422 -1.8932 -5.6954 C.2 1 noname 0.0370 21 N3 0.7413 6.6068 -0.2185 N.3 1 noname -0.2932 22 N4 -0.3952 -1.4955 -6.1064 N.2 1 noname -0.2309 23 C17 3.8150 -2.1025 -4.1557 C.1 1 noname -0.0269 24 C18 1.4389 -3.0978 -6.2651 C.3 1 noname 0.0467 25 C19 -0.0072 7.8493 0.0093 C.3 1 noname 0.0611 26 C20 4.9919 -2.6136 -3.8780 C.2 1 noname -0.0258 27 C21 0.5408 -4.3007 -5.9694 C.3 1 noname -0.0597 28 C22 -1.0745 7.6775 1.0480 C.2 1 noname 0.1369 29 C23 5.9206 -1.8658 -3.0911 C.2 1 noname 0.0129 30 C24 5.3690 -3.9161 -4.3468 C.2 1 noname -0.0243 31 N5 -1.8280 8.6825 1.5287 N.2 1 noname -0.0843 32 N6 -1.4376 6.5031 1.5972 N.2 1 noname -0.1350 33 N7 7.1423 -2.4466 -2.8202 N.2 1 noname -0.2633 34 C25 6.6400 -4.4916 -4.0510 C.2 1 noname -0.0315 35 O2 -2.6498 8.1423 2.3839 O.3 1 noname -0.2569 36 C26 -2.4422 6.7993 2.4400 C.2 1 noname 0.1529 37 C27 7.5198 -3.6984 -3.2610 C.2 1 noname 0.0173 38 N8 8.7311 -4.1741 -2.9413 N.3 1 noname -0.1209 39 H1 3.5313 0.5587 -3.5734 H 1 noname 0.0660 40 H2 0.1716 2.9693 -0.6402 H 1 noname 0.0631 41 H3 -0.6300 1.4149 -2.4278 H 1 noname 0.0629 42 H4 3.3539 5.2656 1.3395 H 1 noname 0.0449 43 H5 3.8698 6.6762 0.1956 H 1 noname 0.0449 44 H6 3.0394 6.0227 -2.5053 H 1 noname 0.0449 45 H7 1.7305 4.6784 -2.2962 H 1 noname 0.0449 46 H8 1.3857 6.1830 1.7050 H 1 noname 0.0444 47 H9 2.0721 7.7427 0.8921 H 1 noname 0.0444 48 H10 1.6741 7.5980 -1.7759 H 1 noname 0.0444 49 H11 0.3162 6.3668 -2.2284 H 1 noname 0.0444 50 H12 -1.9963 -0.0837 -5.9852 H 1 noname 0.1061 51 H13 1.4437 -2.9481 -7.3448 H 1 noname 0.0329 52 H14 2.3774 -3.2486 -5.7316 H 1 noname 0.0329 53 H15 0.7121 8.5604 0.4158 H 1 noname 0.0515 54 H16 -0.5173 8.0664 -0.9292 H 1 noname 0.0515 55 H17 0.4464 -4.4271 -4.8909 H 1 noname 0.0234 56 H18 -0.4450 -4.1334 -6.4033 H 1 noname 0.0234 57 H19 0.9812 -5.1983 -6.4033 H 1 noname 0.0234 58 H20 5.7010 -0.8705 -2.7047 H 1 noname 0.0853 59 H21 4.6644 -4.4891 -4.9495 H 1 noname 0.0637 60 H22 6.9228 -5.4818 -4.4084 H 1 noname 0.0656 61 H23 -2.9874 6.0833 3.0550 H 1 noname 0.1149 62 H24 8.8678 -5.1676 -2.8209 H 1 noname 0.1257 63 H25 9.5073 -3.5393 -2.8209 H 1 noname 0.1257 @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 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 2 34 28 32 1 35 29 33 1 36 30 34 2 37 31 35 1 38 32 36 2 39 33 37 2 40 34 37 1 41 35 36 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 29 58 1 63 30 59 1 64 34 60 1 65 36 61 1 66 38 62 1 67 38 63 1 @SUBSTRUCTURE 1 noname 1