@MOLECULE 109374191 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5893 6.1189 -0.0928 Cl 1 noname -0.0690 2 F1 1.6617 2.6655 2.5099 F 1 noname -0.1270 3 O1 0.5807 0.2485 2.7754 O.3 1 noname -0.1567 4 O2 1.7754 3.8629 0.1017 O.3 1 noname -0.1558 5 O3 1.1405 -3.2931 6.4339 O.3 1 noname -0.1957 6 O4 -1.1048 -0.2382 5.9989 O.2 1 noname -0.2827 7 N1 -0.3744 0.4502 0.5723 N.2 1 noname -0.1843 8 N2 0.3876 -2.3664 5.9744 N.2 1 noname -0.1716 9 N3 0.2205 2.2973 -0.7415 N.2 1 noname -0.1843 10 N4 -1.5006 -0.5309 3.8934 N.3 1 noname -0.0755 11 C1 1.3713 -1.7313 3.8322 C.2 1 noname 0.0143 12 C2 1.4098 -0.8462 2.7142 C.2 1 noname 0.0392 13 C3 2.4177 -2.7213 3.8071 C.2 1 noname -0.0125 14 C4 2.2912 -1.0477 1.6137 C.2 1 noname -0.0098 15 C5 0.3951 -1.6402 4.9118 C.2 1 noname 0.0922 16 C6 3.3501 -2.8589 2.7521 C.2 1 noname -0.0541 17 C7 3.2832 -2.0232 1.6265 C.2 1 noname -0.0317 18 C8 0.3042 0.9546 1.6420 C.2 1 noname 0.1362 19 C9 0.9394 2.1964 1.5284 C.2 1 noname 0.1475 20 C10 0.9102 2.8399 0.2910 C.2 1 noname 0.1362 21 C11 3.0746 3.4637 -0.2087 C.2 1 noname 0.0348 22 C12 -0.7203 -0.7943 4.9522 C.2 1 noname 0.0560 23 C13 4.0270 4.4956 -0.3605 C.2 1 noname 0.0240 24 C14 3.5212 2.1215 -0.4267 C.2 1 noname -0.0119 25 C15 5.3445 4.2016 -0.7590 C.2 1 noname -0.0184 26 C16 4.8336 1.8258 -0.8098 C.2 1 noname -0.0487 27 C17 5.7485 2.8742 -0.9871 C.2 1 noname -0.0566 28 C18 -0.4064 1.0993 -0.6213 C.2 1 noname 0.0651 29 C19 0.6320 -3.7410 7.6817 C.3 1 noname 0.0662 30 H1 2.5261 -3.3836 4.5761 H 1 noname 0.0630 31 H2 2.2258 -0.4810 0.7685 H 1 noname 0.0650 32 H3 4.1128 -3.5475 2.7918 H 1 noname 0.0622 33 H4 3.9359 -2.0980 0.8492 H 1 noname 0.0623 34 H5 2.8857 1.3351 -0.3326 H 1 noname 0.0650 35 H6 6.0094 4.9568 -0.8912 H 1 noname 0.0639 36 H7 5.1205 0.8589 -0.9729 H 1 noname 0.0623 37 H8 6.6996 2.6698 -1.2824 H 1 noname 0.0623 38 H9 -0.8460 0.6709 -1.4351 H 1 noname 0.1063 39 H10 -2.2336 0.0807 3.9241 H 1 noname 0.1275 40 H11 -1.2337 -0.8834 3.0253 H 1 noname 0.1275 41 H12 1.2734 -4.5305 8.0732 H 1 noname 0.0558 42 H13 -0.3779 -4.1277 7.5448 H 1 noname 0.0558 43 H14 0.6100 -2.9085 8.3850 H 1 noname 0.0558 @BOND 1 1 23 1 2 2 19 1 3 3 12 1 4 3 18 1 5 4 20 1 6 4 21 1 7 5 8 1 8 5 29 1 9 6 22 2 10 7 18 1 11 7 28 2 12 8 15 2 13 9 20 2 14 9 28 1 15 10 22 1 16 10 39 1 17 10 40 1 18 11 12 1 19 11 13 2 20 11 15 1 21 12 14 2 22 13 16 1 23 13 30 1 24 14 17 1 25 14 31 1 26 15 22 1 27 16 17 2 28 16 32 1 29 17 33 1 30 18 19 2 31 19 20 1 32 21 23 1 33 21 24 2 34 23 25 2 35 24 26 1 36 24 34 1 37 25 27 1 38 25 35 1 39 26 27 2 40 26 36 1 41 27 37 1 42 28 38 1 43 29 41 1 44 29 42 1 45 29 43 1 @SUBSTRUCTURE 1 noname 1