@MOLECULE DB03758 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7116 1.8446 0.2556 Cl 1 noname -0.0698 2 C1 2.0528 1.5381 0.2389 C.2 1 noname 0.0222 3 C2 1.1219 2.6070 0.3303 C.2 1 noname 0.0608 4 C3 1.5622 0.1938 0.1320 C.2 1 noname 0.0510 5 O1 1.5713 3.8779 0.4042 O.3 1 noname -0.2731 6 C4 -0.2782 2.3550 0.3450 C.2 1 noname 0.0213 7 C5 0.1345 -0.0507 0.1170 C.2 1 noname 0.0229 8 C6 2.5687 -0.9035 0.0571 C.3 1 noname 0.0378 9 C7 -0.7907 1.0323 0.2448 C.2 1 noname 0.0609 10 C8 -0.4596 -1.3987 -0.0444 C.2 1 noname 0.0985 11 C9 3.4524 -0.8614 -1.2043 C.2 1 noname 0.0956 12 O2 -2.1210 0.8041 0.2698 O.3 1 noname -0.2743 13 O3 -0.3875 -2.3144 0.8034 O.2 1 noname -0.2551 14 O4 -1.1234 -1.5059 -1.2982 O.3 1 noname -0.2033 15 O5 4.0277 0.1729 -1.6066 O.2 1 noname -0.2997 16 C10 3.5485 -2.1225 -1.8679 C.2 1 noname 0.0242 17 C11 -0.9590 -2.8476 -1.7195 C.3 1 noname 0.0674 18 C12 3.8162 -2.0443 -3.1716 C.2 1 noname -0.0366 19 C13 -0.7175 -2.8012 -3.2316 C.3 1 noname 0.0031 20 C14 0.2629 -3.4537 -1.0263 C.3 1 noname -0.0379 21 C15 3.8619 -3.0404 -4.0685 C.2 1 noname -0.0559 22 C16 0.7649 -2.5000 -3.4665 C.3 1 noname 0.0908 23 C17 2.7983 -3.5330 -4.7279 C.2 1 noname -0.0564 24 O6 1.2858 -3.8176 -3.3135 O.3 1 noname -0.3649 25 C18 1.3834 -3.2634 -4.6197 C.3 1 noname 0.1028 26 H1 1.6613 4.1324 1.3254 H 1 noname 0.2182 27 H2 -0.9715 3.1913 0.4348 H 1 noname 0.0678 28 H3 3.2338 -0.7383 0.9047 H 1 noname 0.0400 29 H4 1.9848 -1.8217 -0.0066 H 1 noname 0.0400 30 H5 -2.4199 0.7528 1.1807 H 1 noname 0.2182 31 H6 3.4233 -3.0994 -1.4010 H 1 noname 0.0659 32 H7 -1.8622 -3.3914 -1.4430 H 1 noname 0.0607 33 H8 4.0230 -1.0435 -3.5506 H 1 noname 0.0623 34 H9 -0.9052 -3.8034 -3.6169 H 1 noname 0.0321 35 H10 -1.2817 -1.9534 -3.6203 H 1 noname 0.0321 36 H11 0.1360 -3.3907 0.0545 H 1 noname 0.0257 37 H12 0.3662 -4.4983 -1.3197 H 1 noname 0.0257 38 H13 1.1571 -2.9038 -1.3197 H 1 noname 0.0257 39 H14 4.8361 -3.4827 -4.2770 H 1 noname 0.0620 40 H15 0.9129 -1.4718 -3.1362 H 1 noname 0.0635 41 H16 3.1349 -4.2635 -5.4635 H 1 noname 0.0604 42 H17 1.0730 -3.2365 -5.6642 H 1 noname 0.0676 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 2 16 11 16 1 17 14 17 1 18 16 18 2 19 17 19 1 20 17 20 1 21 18 21 1 22 19 22 1 23 21 23 2 24 22 24 1 25 22 25 1 26 23 25 1 27 25 24 1 28 5 26 1 29 6 27 1 30 8 28 1 31 8 29 1 32 12 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1