@MOLECULE DB03311 60 64 1 SMALL USER_CHARGES @ATOM 1 Br1 4.1428 -3.6415 -1.5454 Br 1 noname -0.0479 2 C1 3.8751 -2.3374 -0.2508 C.2 1 noname 0.0248 3 C2 4.6985 -2.2933 0.9197 C.2 1 noname 0.0665 4 C3 2.8413 -1.3581 -0.4060 C.2 1 noname 0.0203 5 O1 5.6565 -3.2313 1.0774 O.3 1 noname -0.2707 6 C4 4.5420 -1.2899 1.9285 C.2 1 noname 0.0248 7 C5 2.6434 -0.3624 0.6194 C.2 1 noname -0.0137 8 Br2 5.6547 -1.2599 3.4150 Br 1 noname -0.0479 9 C6 3.5147 -0.3140 1.7693 C.2 1 noname 0.0203 10 C7 1.4475 0.5252 0.4622 C.2 1 noname 0.0751 11 O2 0.6744 0.3337 -0.5012 O.2 1 noname -0.2940 12 C8 1.1488 1.6335 1.4209 C.2 1 noname 0.0459 13 C9 0.7547 2.9448 1.1296 C.2 1 noname 0.0408 14 C10 1.1506 1.5304 2.8162 C.2 1 noname 0.0953 15 C11 0.6208 3.5825 2.3784 C.2 1 noname 0.0532 16 C12 0.4176 3.5650 -0.1013 C.2 1 noname -0.0037 17 O3 0.8850 2.7296 3.3777 O.3 1 noname -0.3304 18 C13 1.4040 0.3000 3.5603 C.3 1 noname 0.0612 19 C14 0.1446 4.9046 2.4941 C.2 1 noname 0.0609 20 C15 -0.1344 4.8711 -0.0021 C.2 1 noname 0.0187 21 C16 0.1854 -0.0344 4.4229 C.3 1 noname -0.0593 22 C17 -0.2571 5.5090 1.2722 C.2 1 noname 0.0359 23 S1 -0.7607 7.1994 1.3929 S 1 noname -0.0954 24 O4 -1.2291 7.7527 -0.0417 O.2 1 noname -0.1951 25 O5 -1.9860 7.4090 2.4013 O.2 1 noname -0.1951 26 N1 0.6732 8.0813 1.8304 N.3 1 noname 0.0826 27 C18 1.8153 8.1356 1.0716 C.2 1 noname 0.0083 28 C19 2.9465 8.8688 1.5721 C.2 1 noname -0.0201 29 C20 1.8453 7.4728 -0.1984 C.2 1 noname -0.0201 30 C21 4.1446 8.9057 0.7933 C.2 1 noname 0.0174 31 C22 3.0042 7.4809 -0.9758 C.2 1 noname 0.0174 32 C23 4.1198 8.1792 -0.4483 C.2 1 noname 0.0047 33 S2 5.4985 8.0957 -1.5310 S 1 noname -0.0906 34 O6 6.8369 8.5307 -0.7565 O.2 1 noname -0.1939 35 O7 5.6455 6.6141 -2.1447 O.2 1 noname -0.1939 36 N2 5.2021 9.2305 -2.7796 N.3 1 noname 0.1249 37 C24 6.0491 9.2798 -3.7976 C.2 1 noname 0.1022 38 S3 6.1472 10.4247 -5.1212 S.3 1 noname -0.1788 39 N3 7.0707 8.4326 -4.0642 N.2 1 noname -0.2129 40 C25 7.4978 9.7263 -6.0157 C.2 1 noname 0.0337 41 C26 7.8179 8.6375 -5.1795 C.2 1 noname 0.0311 42 H1 2.2114 -1.3703 -1.2955 H 1 noname 0.0643 43 H2 5.8080 -3.3796 2.0137 H 1 noname 0.2182 44 H3 3.3960 0.4649 2.5226 H 1 noname 0.0643 45 H4 0.5727 3.0705 -1.0602 H 1 noname 0.0630 46 H5 1.5043 -0.4870 2.8129 H 1 noname 0.0334 47 H6 2.2326 0.5217 4.2328 H 1 noname 0.0334 48 H7 0.0912 5.4193 3.4534 H 1 noname 0.0667 49 H8 -0.4644 5.3845 -0.9053 H 1 noname 0.0639 50 H9 0.4548 0.0395 5.4765 H 1 noname 0.0234 51 H10 -0.6189 0.6677 4.2034 H 1 noname 0.0234 52 H11 -0.1477 -1.0488 4.2034 H 1 noname 0.0234 53 H12 0.8718 8.6448 2.6448 H 1 noname 0.1506 54 H13 2.8964 9.3892 2.5285 H 1 noname 0.0640 55 H14 0.9679 6.9515 -0.5813 H 1 noname 0.0640 56 H15 5.0250 9.4553 1.1265 H 1 noname 0.0639 57 H16 3.0362 6.9716 -1.9389 H 1 noname 0.0639 58 H17 4.4773 9.9186 -2.9258 H 1 noname 0.1530 59 H18 8.0452 9.9338 -6.9351 H 1 noname 0.0756 60 H19 8.6409 7.9559 -5.3947 H 1 noname 0.0848 @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 6 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 2 12 10 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 17 1 21 16 20 2 22 18 21 1 23 19 22 2 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 2 39 33 36 1 40 36 37 1 41 37 38 1 42 37 39 2 43 38 40 1 44 39 41 1 45 40 41 2 46 4 42 1 47 5 43 1 48 9 44 1 49 16 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 21 52 1 57 26 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 36 58 1 63 40 59 1 64 41 60 1 @SUBSTRUCTURE 1 noname 1