REMARK Name = BDB063083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.280 -0.978 0.164 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.244 -2.485 0.530 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -0.784 -3.199 -0.371 0.00 0.00 +0.107 C ATOM 4 C LIG 1 -2.181 -2.535 -0.364 0.00 0.00 +0.130 C ATOM 5 N LIG 1 -3.147 -3.552 0.155 0.00 0.00 -0.251 NA ATOM 6 C LIG 1 -2.407 -4.587 0.399 0.00 0.00 +0.174 C ATOM 7 C LIG 1 -2.265 -1.312 0.542 0.00 0.00 +0.034 C ATOM 8 N LIG 1 -1.099 -4.549 0.079 0.00 0.00 -0.312 N ATOM 9 H LIG 1 -0.459 -4.938 0.770 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.123 -0.309 0.324 0.00 0.00 +0.013 C ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 1.573 -3.178 0.412 0.00 0.00 +0.066 A ATOM 12 N LIG 1 1.906 -4.162 1.318 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 3.095 -4.579 0.969 0.00 0.00 +0.191 A ATOM 14 N LIG 1 3.548 -3.920 -0.139 0.00 0.00 -0.333 N ATOM 15 H LIG 1 4.430 -4.085 -0.600 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 2.582 -3.029 -0.517 0.00 0.00 +0.109 A BRANCH 13 17 ATOM 17 N LIG 1 3.835 -5.523 1.565 0.00 0.00 -0.329 N ATOM 18 H LIG 1 4.845 -5.447 1.552 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 3.491 -5.798 2.482 0.00 0.00 +0.145 HD ENDBRANCH 13 17 ENDBRANCH 2 11 BRANCH 6 20 ATOM 20 N LIG 1 -2.830 -5.741 0.936 0.00 0.00 -0.331 N ATOM 21 H LIG 1 -3.842 -5.795 0.940 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -2.410 -6.552 0.500 0.00 0.00 +0.145 HD ENDBRANCH 6 20 BRANCH 1 23 ATOM 23 C LIG 1 1.321 -0.195 1.003 0.00 0.00 +0.109 C BRANCH 23 25 ATOM 24 C LIG 1 2.426 1.358 -0.574 0.00 0.00 +0.261 C ATOM 25 N LIG 1 1.561 1.137 0.478 0.00 0.00 -0.310 N ATOM 26 H LIG 1 0.914 1.881 0.740 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.042 0.433 -1.099 0.00 0.00 -0.269 OA BRANCH 24 30 ATOM 28 C LIG 1 3.869 2.268 -3.114 0.00 0.00 +0.149 C ATOM 29 N LIG 1 3.182 3.140 -2.183 0.00 0.00 -0.345 N ATOM 30 C LIG 1 2.523 2.737 -1.029 0.00 0.00 +0.105 A ATOM 31 C LIG 1 2.031 3.903 -0.447 0.00 0.00 +0.047 A ATOM 32 C LIG 1 2.380 4.984 -1.275 0.00 0.00 +0.036 A ATOM 33 BR LIG 1 1.933 6.768 -0.931 0.00 0.00 -0.049 Br ATOM 34 C LIG 1 3.087 4.500 -2.341 0.00 0.00 +0.101 A ENDBRANCH 24 30 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 10 35 ATOM 35 C LIG 1 -1.425 0.631 -0.863 0.00 0.00 +0.108 C BRANCH 35 36 ATOM 36 N LIG 1 -2.367 1.676 -0.510 0.00 0.00 -0.310 N ATOM 37 H LIG 1 -3.351 1.463 -0.587 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -1.977 2.732 0.292 0.00 0.00 +0.260 C ATOM 39 O LIG 1 -0.829 2.829 0.722 0.00 0.00 -0.269 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.024 3.677 0.612 0.00 0.00 +0.103 A ATOM 41 N LIG 1 -4.202 3.853 -0.083 0.00 0.00 -0.345 N ATOM 42 H LIG 1 -4.468 3.361 -0.923 0.00 0.00 +0.167 HD ATOM 43 C LIG 1 -4.944 4.839 0.499 0.00 0.00 +0.083 A ATOM 44 BR LIG 1 -6.644 5.421 -0.108 0.00 0.00 -0.031 Br ATOM 45 C LIG 1 -4.252 5.337 1.572 0.00 0.00 +0.035 A ATOM 46 C LIG 1 -3.034 4.616 1.635 0.00 0.00 +0.033 A ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 10 35 TORSDOF 9