@MOLECULE 71586818 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3574 2.2470 2.8503 Cl 1 noname -0.0531 2 Cl2 1.4805 7.1905 0.6835 Cl 1 noname -0.0681 3 Cl3 4.0425 6.7915 8.4838 Cl 1 noname -0.0537 4 Cl4 5.4074 1.6368 8.1107 Cl 1 noname -0.0691 5 O1 1.4808 3.6093 5.3831 O.3 1 noname -0.1787 6 O2 1.9012 6.1550 6.6521 O.3 1 noname -0.1328 7 O3 2.0912 4.3642 0.6803 O.3 1 noname -0.1324 8 O4 5.5369 4.3343 9.1141 O.3 1 noname -0.2616 9 O5 -0.2167 6.6797 6.1614 O.2 1 noname -0.2509 10 O6 3.1578 3.0534 -0.7799 O.2 1 noname -0.2507 11 C1 1.0801 5.8289 4.4445 C.2 1 noname 0.0325 12 C2 1.3702 4.4608 4.2940 C.2 1 noname 0.0910 13 C3 2.5513 3.8218 6.2302 C.2 1 noname 0.0357 14 C4 1.0382 6.7126 3.3340 C.2 1 noname 0.0477 15 C5 2.7465 5.0863 6.8491 C.2 1 noname 0.0735 16 C6 3.3729 2.7143 6.5965 C.2 1 noname 0.0282 17 C7 1.4861 3.9348 3.0012 C.2 1 noname 0.0691 18 C8 1.3435 6.1923 2.0521 C.2 1 noname 0.0324 19 C9 0.8877 6.2390 5.7705 C.2 1 noname 0.1162 20 C10 1.6269 4.7997 1.8987 C.2 1 noname 0.0917 21 C11 3.7844 5.2676 7.7764 C.2 1 noname 0.0570 22 C12 4.3913 2.8988 7.5701 C.2 1 noname 0.0193 23 C13 4.5850 4.1717 8.1481 C.2 1 noname 0.0578 24 C14 0.6726 8.1431 3.5572 C.3 1 noname 0.0227 25 C15 3.1381 1.3697 5.9806 C.3 1 noname 0.0229 26 C16 4.9822 4.0626 10.4139 C.3 1 noname 0.0424 27 C17 3.0780 3.4455 0.4020 C.2 1 noname 0.1589 28 C18 4.0902 2.9112 1.3314 C.3 1 noname 0.0224 29 H1 1.3614 8.6141 4.2658 H 1 noname 0.0280 30 H2 0.6711 8.7538 2.6591 H 1 noname 0.0280 31 H3 -0.3442 8.1828 3.9577 H 1 noname 0.0280 32 H4 2.1205 1.0311 6.1798 H 1 noname 0.0281 33 H5 3.3097 1.4272 4.9083 H 1 noname 0.0281 34 H6 3.7952 0.5834 6.3439 H 1 noname 0.0281 35 H7 5.7712 4.1857 11.1510 H 1 noname 0.0535 36 H8 4.1763 4.7600 10.6531 H 1 noname 0.0535 37 H9 4.6013 3.0404 10.4942 H 1 noname 0.0535 38 H10 4.0448 3.4091 2.3050 H 1 noname 0.0336 39 H11 3.9334 1.8407 1.4632 H 1 noname 0.0336 40 H12 5.0744 2.9996 0.8714 H 1 noname 0.0336 @BOND 1 1 17 1 2 2 18 1 3 3 21 1 4 4 22 1 5 5 12 1 6 5 13 1 7 6 15 1 8 6 19 1 9 7 20 1 10 7 27 1 11 8 23 1 12 8 26 1 13 9 19 2 14 10 27 2 15 11 12 1 16 11 14 2 17 11 19 1 18 12 17 2 19 13 15 1 20 13 16 2 21 14 18 1 22 14 24 1 23 15 21 2 24 16 22 1 25 16 25 1 26 17 20 1 27 18 20 2 28 21 23 1 29 22 23 2 30 24 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 25 33 1 35 25 34 1 36 26 35 1 37 26 36 1 38 26 37 1 39 27 28 1 40 28 38 1 41 28 39 1 42 28 40 1 @SUBSTRUCTURE 1 noname 1