@MOLECULE 50300075 61 66 1 SMALL USER_CHARGES @ATOM 1 F1 2.7856 8.7058 0.6433 F 1 noname -0.1691 2 C1 2.3448 7.4076 0.6560 C.3 1 noname 0.4059 3 F2 1.6667 7.1667 1.8230 F 1 noname -0.1691 4 F3 1.5086 7.1985 -0.4101 F 1 noname -0.1691 5 C2 3.5429 6.4612 0.5578 C.3 1 noname 0.0427 6 N1 3.0896 5.1261 0.5709 N.3 1 noname 0.0499 7 N2 2.9149 4.3810 1.6140 N.2 1 noname -0.2868 8 C3 2.7565 4.3844 -0.4953 C.2 1 noname 0.1134 9 C4 2.4737 3.1431 1.3009 C.2 1 noname 0.0339 10 N3 2.7425 4.7289 -1.7893 N.2 1 noname -0.2417 11 C5 2.3773 3.1279 -0.0717 C.2 1 noname -0.0155 12 C6 2.3504 3.8284 -2.7408 C.2 1 noname 0.0748 13 C7 1.9838 2.1570 -1.0186 C.2 1 noname 0.0581 14 N4 1.9990 2.5684 -2.3064 N.2 1 noname -0.2572 15 C8 2.2980 4.1924 -4.1039 C.2 1 noname -0.0180 16 N5 1.4623 0.9179 -0.7652 N.3 1 noname -0.0826 17 C9 1.8755 3.1716 -5.0139 C.2 1 noname -0.0118 18 C10 2.6716 5.5211 -4.5204 C.2 1 noname -0.0118 19 C11 0.2898 0.7522 0.0373 C.3 1 noname 0.0397 20 C12 1.6983 -0.2643 -1.5566 C.3 1 noname 0.0397 21 C13 1.8494 3.4856 -6.3706 C.2 1 noname -0.0218 22 C14 2.6328 5.8540 -5.8838 C.2 1 noname -0.0218 23 C15 0.5351 -0.3894 1.0963 C.3 1 noname 0.0628 24 C16 -0.6515 0.3201 -1.1142 C.3 1 noname -0.0333 25 C17 2.0245 -1.4789 -0.6011 C.3 1 noname 0.0628 26 C18 0.2787 -0.3622 -2.1653 C.3 1 noname -0.0333 27 C19 2.2239 4.8303 -6.7800 C.2 1 noname -0.0033 28 O1 0.9911 -1.6206 0.4360 O.3 1 noname -0.3780 29 N6 2.2167 5.2782 -8.0575 N.3 1 noname -0.1234 30 C20 1.2994 4.7002 -8.9339 C.2 1 noname 0.1210 31 O2 0.4798 3.8782 -8.4703 O.2 1 noname -0.2543 32 N7 1.2433 4.9856 -10.2958 N.3 1 noname -0.1180 33 C21 0.3071 4.3374 -11.0378 C.2 1 noname 0.0128 34 C22 0.2930 4.7160 -12.4080 C.2 1 noname 0.0221 35 C23 -0.6500 3.3350 -10.5988 C.2 1 noname -0.0159 36 N8 -0.6323 4.0949 -13.1986 N.2 1 noname -0.2473 37 C24 -1.6009 2.7010 -11.4243 C.2 1 noname -0.0194 38 C25 -1.5352 3.1471 -12.7747 C.2 1 noname -0.0041 39 H1 4.0057 6.5991 -0.4195 H 1 noname 0.0585 40 H2 4.1390 6.5724 1.4636 H 1 noname 0.0585 41 H3 2.2465 2.3374 1.9991 H 1 noname 0.0865 42 H4 1.5801 2.1766 -4.6810 H 1 noname 0.0630 43 H5 2.9850 6.2776 -3.8010 H 1 noname 0.0630 44 H6 -0.0096 1.6367 0.5995 H 1 noname 0.0495 45 H7 2.5239 -0.1833 -2.2635 H 1 noname 0.0495 46 H8 1.5495 2.7141 -7.0797 H 1 noname 0.0639 47 H9 2.9050 6.8520 -6.2275 H 1 noname 0.0639 48 H10 1.3650 -0.0804 1.7318 H 1 noname 0.0583 49 H11 -0.4273 -0.6422 1.5414 H 1 noname 0.0583 50 H12 -1.3250 -0.4413 -0.7208 H 1 noname 0.0284 51 H13 -1.0569 1.2257 -1.5655 H 1 noname 0.0284 52 H14 1.9631 -2.3925 -1.1924 H 1 noname 0.0583 53 H15 2.9406 -1.2399 -0.0609 H 1 noname 0.0583 54 H16 0.2644 0.2456 -3.0701 H 1 noname 0.0284 55 H17 0.0119 -1.4179 -2.2138 H 1 noname 0.0284 56 H18 2.8600 6.0033 -8.3412 H 1 noname 0.1385 57 H19 1.8672 5.6472 -10.7353 H 1 noname 0.1385 58 H20 0.9679 5.4565 -12.8373 H 1 noname 0.0856 59 H21 -0.6551 3.0301 -9.5523 H 1 noname 0.0640 60 H22 -2.3051 1.9527 -11.0606 H 1 noname 0.0639 61 H23 -2.2134 2.7408 -13.5251 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 20 25 1 27 20 26 1 28 21 27 2 29 22 27 1 30 23 28 1 31 24 26 1 32 25 28 1 33 27 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 34 36 1 41 35 37 2 42 36 38 2 43 37 38 1 44 5 39 1 45 5 40 1 46 9 41 1 47 17 42 1 48 18 43 1 49 19 44 1 50 20 45 1 51 21 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 24 51 1 57 25 52 1 58 25 53 1 59 26 54 1 60 26 55 1 61 29 56 1 62 32 57 1 63 34 58 1 64 35 59 1 65 37 60 1 66 38 61 1 @SUBSTRUCTURE 1 noname 1