@MOLECULE 71587943 64 65 1 SMALL USER_CHARGES @ATOM 1 F1 2.8650 4.2295 6.0746 F 1 noname -0.1993 2 F2 4.0007 5.4896 4.7141 F 1 noname -0.1993 3 O1 2.3220 0.6501 0.2985 O.3 1 noname -0.3926 4 O2 -0.4221 2.8794 2.0447 O.3 1 noname -0.3923 5 O3 5.5328 4.3737 6.7884 O.3 1 noname -0.2705 6 O4 9.5523 0.3575 5.8809 O.2 1 noname -0.2969 7 N1 9.9136 1.7995 4.2006 N.3 1 noname -0.0807 8 C1 3.0554 2.7629 1.1566 C.3 1 noname -0.0029 9 C2 1.9725 2.8176 2.2413 C.3 1 noname 0.0087 10 C3 2.3537 2.0432 0.0256 C.3 1 noname 0.0604 11 C4 0.7828 3.3021 1.4235 C.3 1 noname 0.0632 12 C5 0.9305 2.6027 0.0629 C.3 1 noname 0.0001 13 C6 4.2293 1.9148 1.6502 C.3 1 noname -0.0291 14 C7 2.3549 3.6754 3.3251 C.2 1 noname -0.0554 15 C8 5.2390 1.8638 0.6388 C.2 1 noname -0.0882 16 C9 3.4185 3.3495 4.0498 C.2 1 noname -0.0380 17 C10 6.3583 1.1774 0.8506 C.2 1 noname -0.0883 18 C11 3.8397 4.1874 5.1113 C.3 1 noname 0.2895 19 C12 6.5522 0.4905 2.0897 C.3 1 noname -0.0346 20 C13 5.0926 3.5598 5.6877 C.3 1 noname 0.1209 21 C14 7.8005 1.0365 2.7858 C.3 1 noname -0.0415 22 C15 8.0078 0.3015 4.1115 C.3 1 noname 0.0215 23 C16 9.1990 0.8226 4.7758 C.2 1 noname 0.0371 24 C17 6.6595 3.8495 7.3441 C.2 1 noname -0.0004 25 C18 7.9569 4.2705 6.8604 C.2 1 noname -0.0305 26 C19 6.5455 2.9038 8.4336 C.2 1 noname -0.0305 27 C20 11.3020 1.8863 4.4305 C.3 1 noname -0.0002 28 C21 9.1393 3.7079 7.4320 C.2 1 noname -0.0522 29 C22 7.7276 2.3409 9.0056 C.2 1 noname -0.0522 30 C23 12.0478 1.7642 3.1001 C.3 1 noname -0.0522 31 C24 8.9855 2.7556 8.4806 C.2 1 noname -0.0724 32 H1 3.2863 3.7869 0.8630 H 1 noname 0.0339 33 H2 1.7170 1.8319 2.6395 H 1 noname 0.0376 34 H3 2.8426 2.1839 -0.9384 H 1 noname 0.0604 35 H4 0.8598 4.3802 1.2827 H 1 noname 0.0607 36 H5 0.2158 1.7824 -0.0035 H 1 noname 0.0319 37 H6 0.7507 3.3335 -0.7256 H 1 noname 0.0319 38 H7 3.8818 0.9049 1.8678 H 1 noname 0.0313 39 H8 4.6436 2.3594 2.5550 H 1 noname 0.0313 40 H9 1.8364 4.4938 3.5288 H 1 noname 0.0578 41 H10 1.8675 0.1840 -0.4340 H 1 noname 0.2104 42 H11 -1.1878 3.1912 1.5185 H 1 noname 0.2104 43 H12 5.1048 2.3394 -0.2191 H 1 noname 0.0572 44 H13 3.9183 2.5190 3.8479 H 1 noname 0.0635 45 H14 7.0574 1.1421 0.1504 H 1 noname 0.0572 46 H15 5.6831 0.6433 2.7297 H 1 noname 0.0310 47 H16 6.6796 -0.5750 1.8984 H 1 noname 0.0310 48 H17 4.8642 2.5562 6.0465 H 1 noname 0.0639 49 H18 5.8882 3.4940 4.9456 H 1 noname 0.0639 50 H19 7.6730 2.1020 2.9771 H 1 noname 0.0274 51 H20 8.6695 0.8837 2.1458 H 1 noname 0.0274 52 H21 7.1388 0.4543 4.7515 H 1 noname 0.0361 53 H22 8.1353 -0.7639 3.9202 H 1 noname 0.0361 54 H23 9.4756 2.4469 3.6262 H 1 noname 0.1309 55 H24 8.0267 4.9644 6.1162 H 1 noname 0.0650 56 H25 5.6271 2.6408 8.7909 H 1 noname 0.0650 57 H26 11.5348 2.8465 4.8907 H 1 noname 0.0430 58 H27 11.6112 1.0801 5.0957 H 1 noname 0.0430 59 H28 10.0646 3.9796 7.0998 H 1 noname 0.0623 60 H29 7.6726 1.6633 9.7660 H 1 noname 0.0623 61 H30 13.1211 1.8313 3.2778 H 1 noname 0.0243 62 H31 11.7385 2.5704 2.4349 H 1 noname 0.0243 63 H32 11.8150 0.8039 2.6399 H 1 noname 0.0243 64 H33 9.8292 2.3448 8.8806 H 1 noname 0.0622 @BOND 1 1 18 1 2 2 18 1 3 10 3 1 4 3 41 1 5 11 4 1 6 4 42 1 7 5 20 1 8 5 24 1 9 6 23 2 10 7 23 1 11 7 27 1 12 7 54 1 13 8 9 1 14 8 10 1 15 8 13 1 16 8 32 1 17 9 11 1 18 9 14 1 19 9 33 1 20 10 12 1 21 10 34 1 22 11 12 1 23 11 35 1 24 12 36 1 25 12 37 1 26 13 15 1 27 13 38 1 28 13 39 1 29 14 16 2 30 14 40 1 31 15 17 2 32 15 43 1 33 16 18 1 34 16 44 1 35 17 19 1 36 17 45 1 37 18 20 1 38 19 21 1 39 19 46 1 40 19 47 1 41 20 48 1 42 20 49 1 43 21 22 1 44 21 50 1 45 21 51 1 46 22 23 1 47 22 52 1 48 22 53 1 49 24 25 2 50 24 26 1 51 25 28 1 52 25 55 1 53 26 29 2 54 26 56 1 55 27 30 1 56 27 57 1 57 27 58 1 58 28 31 2 59 28 59 1 60 29 31 1 61 29 60 1 62 30 61 1 63 30 62 1 64 30 63 1 65 31 64 1 @SUBSTRUCTURE 1 noname 1