@MOLECULE DB03115 40 41 1 SMALL USER_CHARGES @ATOM 1 I1 0.8329 -2.2065 -1.1349 I 1 noname -0.0442 2 C1 1.6269 -0.3271 -1.0220 C.2 1 noname -0.0345 3 C2 2.3928 0.0117 0.1147 C.2 1 noname 0.0122 4 C3 1.3156 0.6081 -2.0451 C.2 1 noname -0.0413 5 C4 2.7205 1.3775 0.3113 C.2 1 noname 0.0251 6 C5 1.6320 1.9805 -1.8677 C.2 1 noname -0.0360 7 F1 3.3926 1.7111 1.3794 F 1 noname -0.1616 8 C6 2.2370 2.3475 -0.6280 C.2 1 noname 0.0205 9 N1 2.2403 3.6617 -0.2924 N.3 1 noname 0.0116 10 C7 1.2654 4.3377 0.4167 C.2 1 noname 0.0732 11 C8 1.5218 5.7065 0.7255 C.2 1 noname 0.0815 12 C9 0.0255 3.7453 0.8310 C.2 1 noname 0.0010 13 F2 2.6274 6.2878 0.3189 F 1 noname -0.1465 14 C10 0.5717 6.4410 1.4684 C.2 1 noname 0.1036 15 C11 -0.5446 2.4251 0.4939 C.2 1 noname 0.0432 16 C12 -0.8941 4.4747 1.5876 C.2 1 noname 0.0160 17 F3 0.7569 7.7199 1.6868 F 1 noname -0.1425 18 C13 -0.6147 5.8088 1.9125 C.2 1 noname 0.0273 19 O1 -0.1784 1.3475 1.3491 O.3 1 noname -0.2483 20 N2 -1.3197 2.2602 -0.5049 N.2 1 noname -0.1667 21 Br1 -1.9574 6.6603 2.8466 Br 1 noname -0.0475 22 O2 -1.7873 1.1128 -0.7599 O.3 1 noname -0.1855 23 C14 -2.6163 1.1845 -1.9106 C.3 1 noname 0.1055 24 C15 -3.1819 -0.2032 -2.2191 C.3 1 noname 0.1031 25 O3 -4.0109 -0.1315 -3.3697 O.3 1 noname -0.3881 26 C16 -2.0307 -1.1767 -2.4798 C.3 1 noname 0.0716 27 O4 -2.5556 -2.4647 -2.7661 O.3 1 noname -0.3935 28 H1 2.7201 -0.7551 0.8169 H 1 noname 0.0665 29 H2 0.8349 0.2734 -2.9643 H 1 noname 0.0634 30 H3 1.4210 2.7157 -2.6443 H 1 noname 0.0640 31 H4 3.0460 4.1873 -0.5999 H 1 noname 0.1344 32 H5 -1.8207 4.0075 1.9212 H 1 noname 0.0643 33 H6 -0.2710 1.6201 2.2649 H 1 noname 0.2200 34 H7 -3.4466 1.8330 -1.6308 H 1 noname 0.0623 35 H8 -1.9544 1.4688 -2.7286 H 1 noname 0.0623 36 H9 -3.8283 -0.5571 -1.4160 H 1 noname 0.0649 37 H10 -4.2244 -1.0192 -3.6661 H 1 noname 0.2106 38 H11 -1.5214 -0.8613 -3.3904 H 1 noname 0.0591 39 H12 -1.4688 -1.2912 -1.5528 H 1 noname 0.0591 40 H13 -2.7427 -2.9239 -1.9441 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 16 2 17 14 17 1 18 14 18 2 19 15 19 1 20 15 20 2 21 16 18 1 22 18 21 1 23 20 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 24 26 1 28 26 27 1 29 3 28 1 30 4 29 1 31 6 30 1 32 9 31 1 33 16 32 1 34 19 33 1 35 23 34 1 36 23 35 1 37 24 36 1 38 25 37 1 39 26 38 1 40 26 39 1 41 27 40 1 @SUBSTRUCTURE 1 noname 1