@MOLECULE 119025643 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.9743 0.9469 3.8616 Cl 1 noname -0.0634 2 F1 5.6464 -4.7173 -0.3131 F 1 noname -0.2422 3 F2 11.0094 -0.0748 5.8846 F 1 noname -0.1557 4 O1 10.3948 -0.9355 -0.3191 O.2 1 noname -0.2950 5 N1 8.5118 -2.0983 0.3235 N.3 1 noname -0.0678 6 N2 3.6202 -2.9539 0.6969 N.3 1 noname -0.3066 7 N3 0.3366 -3.0583 1.1377 N.2 1 noname -0.2131 8 N4 1.7763 -2.1274 2.7384 N.2 1 noname -0.2131 9 C1 5.8856 -3.3626 -0.1728 C.3 1 noname 0.1255 10 C2 6.8449 -2.9255 -1.3502 C.3 1 noname -0.0042 11 C3 6.4529 -3.1738 1.2883 C.3 1 noname -0.0042 12 C4 7.9868 -3.2051 1.1576 C.3 1 noname 0.0092 13 C5 7.8477 -1.8229 -0.9384 C.3 1 noname 0.0092 14 C6 4.5588 -2.6018 -0.3457 C.3 1 noname 0.0300 15 C7 9.6409 -1.3393 0.6260 C.2 1 noname 0.0146 16 C8 2.4535 -2.1484 0.3968 C.3 1 noname 0.0561 17 C9 10.0228 -0.9732 1.9605 C.2 1 noname -0.0058 18 C10 1.5024 -2.4451 1.4496 C.2 1 noname 0.0565 19 C11 11.2335 -0.2785 2.2358 C.2 1 noname 0.0288 20 C12 9.1665 -1.1820 3.0777 C.2 1 noname -0.0006 21 C13 11.5776 0.0564 3.5590 C.2 1 noname 0.0506 22 C14 9.5665 -1.0428 4.4032 C.2 1 noname 0.0148 23 C15 10.7629 -0.3617 4.6396 C.2 1 noname 0.0654 24 C16 -0.5790 -3.3538 2.0894 C.2 1 noname 0.0110 25 C17 0.9002 -2.4000 3.7364 C.2 1 noname 0.0110 26 C18 -0.3291 -3.0258 3.4408 C.2 1 noname 0.0101 27 C19 -1.3095 -3.3200 4.4929 C.3 1 noname 0.0160 28 H1 6.3238 -2.5972 -2.2406 H 1 noname 0.0313 29 H2 6.0949 -2.2511 1.7952 H 1 noname 0.0313 30 H3 6.1863 -4.0133 1.9476 H 1 noname 0.0313 31 H4 7.4601 -3.7800 -1.6380 H 1 noname 0.0313 32 H5 8.4185 -3.3747 2.1288 H 1 noname 0.0437 33 H6 7.3298 -0.8659 -0.8752 H 1 noname 0.0437 34 H7 8.5865 -1.6409 -1.7189 H 1 noname 0.0437 35 H8 8.1392 -4.1215 0.5874 H 1 noname 0.0437 36 H9 4.1277 -2.8396 -1.3181 H 1 noname 0.0461 37 H10 4.7224 -1.5258 -0.2865 H 1 noname 0.0461 38 H11 3.3799 -3.9442 0.6187 H 1 noname 0.1227 39 H12 2.0388 -2.4533 -0.5640 H 1 noname 0.0512 40 H13 2.7684 -1.1056 0.4357 H 1 noname 0.0512 41 H14 11.8357 0.0335 1.4523 H 1 noname 0.0647 42 H15 8.1845 -1.4292 2.9872 H 1 noname 0.0631 43 H16 8.9261 -1.3905 5.1462 H 1 noname 0.0654 44 H17 -1.4445 -3.8112 1.7967 H 1 noname 0.0843 45 H18 1.1576 -2.1359 4.6900 H 1 noname 0.0843 46 H19 -2.2414 -2.7972 4.2776 H 1 noname 0.0281 47 H20 -1.4947 -4.3936 4.5270 H 1 noname 0.0281 48 H21 -0.9205 -2.9877 5.4553 H 1 noname 0.0281 @BOND 1 1 21 1 2 2 9 1 3 3 23 1 4 4 15 2 5 5 12 1 6 5 13 1 7 5 15 1 8 6 14 1 9 6 16 1 10 6 38 1 11 7 18 2 12 7 24 1 13 8 18 1 14 8 25 2 15 9 10 1 16 9 11 1 17 9 14 1 18 10 13 1 19 10 28 1 20 10 31 1 21 11 12 1 22 11 29 1 23 11 30 1 24 12 32 1 25 12 35 1 26 13 33 1 27 13 34 1 28 14 36 1 29 14 37 1 30 15 17 1 31 16 18 1 32 16 39 1 33 16 40 1 34 17 19 2 35 17 20 1 36 19 21 1 37 19 41 1 38 20 22 2 39 20 42 1 40 21 23 2 41 22 23 1 42 22 43 1 43 24 26 2 44 24 44 1 45 25 26 1 46 25 45 1 47 26 27 1 48 27 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1