@MOLECULE DB04234 56 56 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.8707 -1.6083 -0.5530 Br 1 noname -0.0508 2 C1 -0.0213 0.0050 -0.2008 C.2 1 noname -0.0227 3 C2 1.3572 0.1106 -0.3447 C.2 1 noname -0.0322 4 C3 -0.7639 1.1071 0.2067 C.2 1 noname -0.0322 5 C4 1.9931 1.3182 -0.0811 C.2 1 noname -0.0413 6 C5 -0.1280 2.3147 0.4704 C.2 1 noname -0.0413 7 C6 1.2505 2.4202 0.3265 C.2 1 noname -0.0406 8 C7 1.9184 3.6886 0.6034 C.3 1 noname 0.0828 9 O1 1.9736 4.4638 -0.5851 O.3 1 noname -0.1973 10 C8 2.5510 5.6840 -0.5689 C.2 1 noname 0.0511 11 O2 2.5996 6.3664 -1.6151 O.2 1 noname -0.2524 12 N1 3.0721 6.1636 0.5687 N.3 1 noname -0.0300 13 C9 3.6752 7.4380 0.5856 C.3 1 noname 0.0903 14 C10 4.1615 7.7284 1.9313 C.2 1 noname 0.0489 15 C11 2.6470 8.4943 0.1758 C.3 1 noname -0.0264 16 O3 5.3775 7.9455 2.1231 O.2 1 noname -0.2901 17 N2 3.3043 7.7622 2.9607 N.3 1 noname -0.0676 18 C12 3.3014 9.8771 0.1942 C.3 1 noname -0.0451 19 C13 3.7739 8.0427 4.2602 C.3 1 noname 0.0698 20 C14 2.2732 10.9334 -0.2156 C.3 1 noname -0.0627 21 C15 4.4745 9.8993 -0.7878 C.3 1 noname -0.0627 22 C16 2.6776 8.0220 5.1781 C.2 1 noname 0.1350 23 C17 4.4284 9.4256 4.2786 C.3 1 noname -0.0305 24 O4 2.6766 7.2341 6.1095 O.2 1 noname -0.2995 25 C18 4.9380 9.7300 5.6888 C.3 1 noname -0.0516 26 C19 5.5924 11.1128 5.7071 C.3 1 noname -0.0561 27 C20 6.1020 11.4172 7.1173 C.3 1 noname -0.0654 28 H1 1.9396 -0.7536 -0.6643 H 1 noname 0.0634 29 H2 -1.8449 1.0243 0.3196 H 1 noname 0.0634 30 H3 3.0741 1.4009 -0.1939 H 1 noname 0.0626 31 H4 -0.7104 3.1789 0.7899 H 1 noname 0.0626 32 H5 1.2875 4.2410 1.2998 H 1 noname 0.0625 33 H6 2.9508 3.4595 0.8673 H 1 noname 0.0625 34 H7 3.0119 5.5803 1.3911 H 1 noname 0.1343 35 H8 4.5242 7.3843 -0.0958 H 1 noname 0.0567 36 H9 2.3786 8.2869 -0.8600 H 1 noname 0.0290 37 H10 1.8773 8.5002 0.9476 H 1 noname 0.0290 38 H11 2.3306 7.5812 2.7624 H 1 noname 0.1318 39 H12 3.6645 10.0940 1.1988 H 1 noname 0.0298 40 H13 4.4543 7.2355 4.5314 H 1 noname 0.0548 41 H14 1.8371 11.3815 0.6773 H 1 noname 0.0233 42 H15 2.7628 11.7064 -0.8079 H 1 noname 0.0233 43 H16 1.4873 10.4649 -0.8079 H 1 noname 0.0233 44 H17 5.4125 9.9170 -0.2330 H 1 noname 0.0233 45 H18 4.4401 9.0085 -1.4151 H 1 noname 0.0233 46 H19 4.4065 10.7882 -1.4151 H 1 noname 0.0233 47 H20 1.7848 8.6473 5.1670 H 1 noname 0.1058 48 H21 5.3047 9.3676 3.6330 H 1 noname 0.0287 49 H22 3.6414 10.1490 4.0655 H 1 noname 0.0287 50 H23 4.0616 9.7880 6.3343 H 1 noname 0.0267 51 H24 5.7250 9.0066 5.9019 H 1 noname 0.0267 52 H25 6.4688 11.0548 5.0615 H 1 noname 0.0264 53 H26 4.8054 11.8362 5.4940 H 1 noname 0.0264 54 H27 6.2925 10.4823 7.6444 H 1 noname 0.0230 55 H28 7.0253 11.9930 7.0535 H 1 noname 0.0230 56 H29 5.3513 11.9930 7.6585 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 13 12 1 14 13 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 19 17 1 20 18 20 1 21 18 21 1 22 19 22 1 23 19 23 1 24 22 24 2 25 23 25 1 26 25 26 1 27 26 27 1 28 3 28 1 29 4 29 1 30 5 30 1 31 6 31 1 32 8 32 1 33 8 33 1 34 12 34 1 35 13 35 1 36 15 36 1 37 15 37 1 38 17 38 1 39 18 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 20 43 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 23 48 1 49 23 49 1 50 25 50 1 51 25 51 1 52 26 52 1 53 26 53 1 54 27 54 1 55 27 55 1 56 27 56 1 @SUBSTRUCTURE 1 noname 1