@MOLECULE DB01903 33 34 1 SMALL USER_CHARGES @ATOM 1 Br1 1.9733 2.8316 -2.1122 Br 1 noname -0.0451 2 C1 1.2036 2.0508 -0.6135 C.2 1 noname 0.0595 3 C2 0.9944 2.7538 0.5975 C.2 1 noname 0.0634 4 C3 0.7744 0.6976 -0.5839 C.2 1 noname -0.0149 5 O1 1.3801 4.0451 0.6769 O.3 1 noname -0.2510 6 N1 0.4103 2.1645 1.6981 N.2 1 noname -0.1207 7 N2 0.1968 0.1193 0.5345 N.3 1 noname 0.0628 8 C4 -0.0069 0.8593 1.6880 C.2 1 noname 0.1110 9 C5 -0.2060 -1.2575 0.3988 C.3 1 noname 0.1256 10 O2 -0.5552 0.3514 2.6899 O.2 1 noname -0.2473 11 O3 -1.5545 -1.3243 -0.0689 O.3 1 noname -0.3537 12 C6 -0.1419 -2.2067 1.6166 C.3 1 noname 0.0167 13 C7 -1.8032 -2.7282 0.0102 C.3 1 noname 0.1100 14 C8 -1.1844 -3.2720 1.3016 C.3 1 noname 0.0864 15 C9 -3.3124 -2.9790 0.0228 C.3 1 noname 0.0913 16 O4 -0.5344 -4.5054 1.0323 O.3 1 noname -0.3900 17 O5 -3.8880 -2.4627 -1.1682 O.3 1 noname -0.1525 18 P1 -5.4072 -2.7151 -1.1555 P 1 noname 0.0149 19 O6 -5.9909 -2.1915 -2.3633 O.2 1 noname -0.1967 20 O7 -6.0339 -2.0133 0.0636 O.3 1 noname -0.1645 21 O8 -5.6753 -4.2292 -1.0702 O.3 1 noname -0.1645 22 H1 0.8947 0.0695 -1.4666 H 1 noname 0.0771 23 H2 1.4563 4.3002 1.5992 H 1 noname 0.2199 24 H3 0.5327 -1.5599 -0.3435 H 1 noname 0.0788 25 H4 0.8356 -2.6891 1.6209 H 1 noname 0.0335 26 H5 -0.4824 -1.6575 2.4944 H 1 noname 0.0335 27 H6 -1.3402 -3.1678 -0.8733 H 1 noname 0.0656 28 H7 -1.8782 -3.5146 2.1065 H 1 noname 0.0630 29 H8 -3.4762 -4.0558 -0.0181 H 1 noname 0.0605 30 H9 -3.7454 -2.3923 0.8330 H 1 noname 0.0605 31 H10 -0.3079 -4.9352 1.8602 H 1 noname 0.2105 32 H11 -6.3527 -2.6731 0.6838 H 1 noname 0.2283 33 H12 -5.7223 -4.4944 -0.1487 H 1 noname 0.2283 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 6 8 1 8 9 7 1 9 7 8 1 10 8 10 2 11 9 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 18 21 1 23 4 22 1 24 5 23 1 25 9 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 20 32 1 34 21 33 1 @SUBSTRUCTURE 1 noname 1