@MOLECULE 66553973 42 44 1 SMALL USER_CHARGES @ATOM 1 Br1 2.0243 10.0080 -6.0249 Br 1 noname 0.0000 2 F1 6.7004 7.7606 -5.7434 F 1 noname 0.0000 3 F2 1.5012 7.8292 -3.9815 F 1 noname 0.0000 4 O1 2.6291 2.8825 4.7063 O.3 1 noname 0.0000 5 N1 6.0557 2.9920 -1.6550 N.3 1 noname 0.0000 6 N2 5.5554 4.8912 -2.9814 N.2 1 noname 0.0000 7 N3 3.1753 3.5205 3.7603 N.2 1 noname 0.0000 8 N4 7.2703 5.7942 -4.2532 N.2 1 noname 0.0000 9 C1 5.1312 2.6957 0.7126 C.3 1 noname 0.0000 10 C2 5.5183 3.5348 -0.4976 C.3 1 noname 0.0000 11 C3 4.5586 3.5306 1.8098 C.2 1 noname 0.0000 12 C4 6.4270 3.9349 -2.5262 C.2 1 noname 0.0000 13 C5 4.0665 2.8436 2.9505 C.2 1 noname 0.0000 14 C6 4.2780 4.9471 1.7166 C.2 1 noname 0.0000 15 C7 7.7797 3.8931 -2.9104 C.2 1 noname 0.0000 16 C8 5.9499 5.8484 -3.8661 C.2 1 noname 0.0000 17 C9 8.1857 4.8803 -3.8157 C.2 1 noname 0.0000 18 C10 5.0269 6.8143 -4.3515 C.2 1 noname 0.0000 19 C11 3.4504 5.6560 2.6041 C.2 1 noname 0.0000 20 C12 2.8461 4.8458 3.6003 C.2 1 noname 0.0000 21 C13 9.5671 4.9321 -4.2853 C.3 1 noname 0.0000 22 C14 5.4678 7.7784 -5.3276 C.2 1 noname 0.0000 23 C15 3.6568 6.8333 -3.8873 C.2 1 noname 0.0000 24 C16 2.7357 7.8024 -4.3913 C.2 1 noname 0.0000 25 C17 4.5599 8.7525 -5.8406 C.2 1 noname 0.0000 26 C18 3.2108 8.7433 -5.3606 C.2 1 noname 0.0000 27 H1 4.4043 1.9405 0.4135 H 1 noname 0.0000 28 H2 5.9658 2.0993 1.0812 H 1 noname 0.0000 29 H3 4.6949 4.2003 -0.7567 H 1 noname 0.0000 30 H4 6.2669 4.2410 -0.1383 H 1 noname 0.0000 31 H5 6.8216 2.4414 -1.4286 H 1 noname 0.0000 32 H6 4.3503 1.9179 3.1571 H 1 noname 0.0000 33 H7 4.6983 5.4521 0.9760 H 1 noname 0.0000 34 H8 8.4237 3.1882 -2.5518 H 1 noname 0.0000 35 H9 3.3023 6.6327 2.5401 H 1 noname 0.0000 36 H10 2.1667 5.2471 4.1982 H 1 noname 0.0000 37 H11 3.3464 6.1507 -3.1958 H 1 noname 0.0000 38 H12 9.5869 4.8190 -5.3692 H 1 noname 0.0000 39 H13 10.0081 5.8906 -4.0119 H 1 noname 0.0000 40 H14 10.1377 4.1252 -3.8254 H 1 noname 0.0000 41 H15 4.8643 9.4381 -6.5317 H 1 noname 0.0000 42 H16 2.9510 1.9568 4.7047 H 1 noname 0.0000 @BOND 1 1 26 1 2 2 22 1 3 3 24 1 4 4 7 1 5 4 42 1 6 5 10 1 7 5 12 1 8 5 31 1 9 6 12 2 10 6 16 1 11 7 13 1 12 7 20 2 13 8 16 2 14 8 17 1 15 9 10 1 16 9 11 1 17 9 27 1 18 9 28 1 19 10 29 1 20 10 30 1 21 11 13 2 22 11 14 1 23 12 15 1 24 13 32 1 25 14 19 2 26 14 33 1 27 15 17 2 28 15 34 1 29 16 18 1 30 17 21 1 31 18 22 1 32 18 23 2 33 19 20 1 34 19 35 1 35 20 36 1 36 21 38 1 37 21 39 1 38 21 40 1 39 22 25 2 40 23 24 1 41 23 37 1 42 24 26 2 43 25 26 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1