@MOLECULE 56643509 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 0.5359 2.7004 0.4759 S.3 1 noname -0.0130 2 F1 -6.5374 0.3471 -2.8890 F 1 noname -0.2509 3 O1 3.1916 2.0931 0.4319 O.2 1 noname -0.2575 4 N1 2.9285 -2.1592 -2.2460 N.3 1 noname -0.3019 5 N2 1.5293 0.4687 0.0822 N.3 1 noname -0.1151 6 C1 2.4761 -2.1795 -3.6474 C.3 1 noname -0.0017 7 C2 2.4543 -3.3679 -1.4974 C.3 1 noname -0.0017 8 C3 3.4798 -2.9572 -4.5216 C.3 1 noname -0.0404 9 C4 3.3533 -4.6141 -1.6650 C.3 1 noname -0.0404 10 C5 3.0961 -5.2496 -3.0668 C.3 1 noname -0.0520 11 C6 3.4778 -4.5127 -4.3919 C.3 1 noname -0.0520 12 C7 2.2273 -1.0012 -1.7191 C.3 1 noname 0.0119 13 C8 2.5376 -0.4958 -0.2889 C.3 1 noname 0.0245 14 C9 0.1567 0.2451 0.1010 C.2 1 noname 0.0062 15 C10 -0.6459 1.4265 0.2240 C.2 1 noname 0.0035 16 C11 2.0022 1.7221 0.3306 C.2 1 noname 0.1321 17 C12 -0.5439 -1.0112 -0.0354 C.2 1 noname -0.0251 18 C13 -2.7047 0.1998 0.0139 C.2 1 noname -0.0461 19 C14 -2.0648 1.4642 0.1731 C.2 1 noname -0.0210 20 C15 -1.9651 -1.0220 -0.0812 C.2 1 noname -0.0436 21 C16 -4.1622 0.1498 -0.0544 C.3 1 noname 0.0076 22 C17 -4.6093 0.2814 -1.5117 C.3 1 noname -0.0205 23 C18 -6.1368 0.2291 -1.5832 C.3 1 noname 0.0898 24 H1 1.4370 -3.6098 -1.8050 H 1 noname 0.0430 25 H2 2.4626 -3.0923 -0.4429 H 1 noname 0.0430 26 H3 1.4975 -2.6559 -3.7064 H 1 noname 0.0430 27 H4 2.4275 -1.1458 -3.9900 H 1 noname 0.0430 28 H5 3.1161 -5.3405 -0.8877 H 1 noname 0.0279 29 H6 4.3896 -4.2927 -1.5605 H 1 noname 0.0279 30 H7 3.3427 -2.6796 -5.5667 H 1 noname 0.0279 31 H8 4.4620 -2.5919 -4.2217 H 1 noname 0.0279 32 H9 2.0632 -5.5924 -3.1262 H 1 noname 0.0267 33 H10 3.7022 -6.1549 -3.1015 H 1 noname 0.0267 34 H11 2.9199 -4.9458 -5.2221 H 1 noname 0.0267 35 H12 4.5181 -4.7748 -4.5848 H 1 noname 0.0267 36 H13 1.1525 -1.1468 -1.8277 H 1 noname 0.0444 37 H14 2.4498 -0.1645 -2.3812 H 1 noname 0.0444 38 H15 2.5115 -1.3346 0.4066 H 1 noname 0.0453 39 H16 3.5369 -0.0613 -0.2622 H 1 noname 0.0453 40 H17 -0.0220 -1.8853 -0.0985 H 1 noname 0.0639 41 H18 -2.5899 2.3357 0.2454 H 1 noname 0.0637 42 H19 -4.5816 0.9690 0.5297 H 1 noname 0.0317 43 H20 -4.5125 -0.8004 0.3487 H 1 noname 0.0317 44 H21 -2.4614 -1.9073 -0.1825 H 1 noname 0.0626 45 H22 -4.2591 1.2317 -1.9148 H 1 noname 0.0296 46 H23 -4.1900 -0.5377 -2.0958 H 1 noname 0.0296 47 H24 -6.5561 1.0483 -0.9991 H 1 noname 0.0623 48 H25 -6.4870 -0.7211 -1.1801 H 1 noname 0.0623 @BOND 1 1 15 1 2 1 16 1 3 2 23 1 4 3 16 2 5 4 6 1 6 4 7 1 7 4 12 1 8 5 13 1 9 5 14 1 10 5 16 1 11 6 8 1 12 6 26 1 13 6 27 1 14 7 9 1 15 7 24 1 16 7 25 1 17 8 11 1 18 8 30 1 19 8 31 1 20 9 10 1 21 9 28 1 22 9 29 1 23 10 11 1 24 10 32 1 25 10 33 1 26 11 34 1 27 11 35 1 28 12 13 1 29 12 36 1 30 12 37 1 31 13 38 1 32 13 39 1 33 14 15 2 34 14 17 1 35 15 19 1 36 17 20 2 37 17 40 1 38 18 19 2 39 18 20 1 40 18 21 1 41 19 41 1 42 20 44 1 43 21 22 1 44 21 42 1 45 21 43 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 @SUBSTRUCTURE 1 noname 1