REMARK Name = BDB063085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 -0.638 -0.031 0.00 0.00 +0.013 C ATOM 2 C LIG 1 -0.405 -1.378 0.581 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -1.501 -1.640 -0.494 0.00 0.00 +0.066 C ATOM 4 C LIG 1 -0.996 -2.160 -1.853 0.00 0.00 +0.107 C ATOM 5 C LIG 1 0.409 -1.720 -2.309 0.00 0.00 +0.130 C ATOM 6 N LIG 1 0.973 -2.876 -3.087 0.00 0.00 -0.251 NA ATOM 7 C LIG 1 0.221 -3.871 -2.720 0.00 0.00 +0.174 C ATOM 8 N LIG 1 -0.875 -3.606 -1.983 0.00 0.00 -0.312 N ATOM 9 H LIG 1 -1.092 -4.159 -1.157 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.402 -1.455 -1.180 0.00 0.00 +0.034 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.594 -2.527 0.042 0.00 0.00 +0.066 A ATOM 12 N LIG 1 -2.300 -3.788 0.528 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 -3.444 -4.280 0.933 0.00 0.00 +0.191 A ATOM 14 N LIG 1 -4.467 -3.395 0.734 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -5.428 -3.540 1.002 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 -3.943 -2.275 0.155 0.00 0.00 +0.109 A BRANCH 13 17 ATOM 17 N LIG 1 -3.665 -5.480 1.484 0.00 0.00 -0.329 N ATOM 18 H LIG 1 -2.892 -6.135 1.410 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -4.565 -5.932 1.371 0.00 0.00 +0.145 HD ENDBRANCH 13 17 ENDBRANCH 3 11 BRANCH 7 20 ATOM 20 N LIG 1 0.398 -5.150 -3.080 0.00 0.00 -0.331 N ATOM 21 H LIG 1 1.314 -5.328 -3.470 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 0.090 -5.840 -2.411 0.00 0.00 +0.145 HD ENDBRANCH 7 20 BRANCH 1 23 ATOM 23 C LIG 1 1.936 -0.360 0.994 0.00 0.00 +0.108 C BRANCH 23 25 ATOM 24 C LIG 1 2.380 2.050 0.729 0.00 0.00 +0.261 C ATOM 25 N LIG 1 2.775 0.742 0.565 0.00 0.00 -0.310 N ATOM 26 H LIG 1 3.744 0.552 0.345 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 1.302 2.347 1.243 0.00 0.00 -0.269 OA BRANCH 24 30 ATOM 28 C LIG 1 3.928 2.070 -1.980 0.00 0.00 +0.149 C ATOM 29 N LIG 1 4.066 3.021 -0.896 0.00 0.00 -0.345 N ATOM 30 C LIG 1 3.343 3.032 0.285 0.00 0.00 +0.105 A ATOM 31 C LIG 1 3.675 4.212 0.940 0.00 0.00 +0.047 A ATOM 32 C LIG 1 4.655 4.863 0.174 0.00 0.00 +0.036 A ATOM 33 BR LIG 1 5.459 6.486 0.641 0.00 0.00 -0.049 Br ATOM 34 C LIG 1 4.894 4.116 -0.949 0.00 0.00 +0.101 A ENDBRANCH 24 30 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 2 35 ATOM 35 C LIG 1 -1.004 -0.621 1.802 0.00 0.00 +0.109 C BRANCH 35 36 ATOM 36 N LIG 1 -1.137 0.810 1.583 0.00 0.00 -0.310 N ATOM 37 H LIG 1 -0.298 1.375 1.665 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -2.338 1.423 1.297 0.00 0.00 +0.260 C ATOM 39 O LIG 1 -3.385 0.789 1.207 0.00 0.00 -0.269 OA BRANCH 38 40 ATOM 40 C LIG 1 -2.281 2.859 1.095 0.00 0.00 +0.103 A ATOM 41 N LIG 1 -1.150 3.655 1.077 0.00 0.00 -0.356 N ATOM 42 H LIG 1 -0.198 3.322 1.196 0.00 0.00 +0.165 HD ATOM 43 C LIG 1 -1.490 4.965 0.850 0.00 0.00 +0.098 A ATOM 44 C LIG 1 -2.851 5.014 0.720 0.00 0.00 +0.036 A ATOM 45 BR LIG 1 -3.901 6.528 0.397 0.00 0.00 -0.049 Br ATOM 46 C LIG 1 -3.357 3.711 0.868 0.00 0.00 +0.047 A ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9