REMARK Name = BDB020641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.949 -1.714 -0.801 0.00 0.00 +0.110 A ATOM 2 N LIG 1 1.397 -3.069 -0.726 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.540 -4.162 -0.568 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.283 -5.324 -0.548 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.626 -4.939 -0.673 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 4.070 -6.130 -0.689 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 -0.850 -3.903 -0.449 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -1.291 -2.632 -0.486 0.00 0.00 +0.045 A ATOM 9 C LIG 1 2.686 -3.574 -0.768 0.00 0.00 +0.108 A ATOM 10 C LIG 1 -0.389 -1.489 -0.693 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.028 -0.134 -0.841 0.00 0.00 +0.048 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.756 -2.469 -0.276 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -3.061 -1.889 0.928 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -2.313 -1.571 1.534 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.576 -2.837 -1.107 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.401 -1.474 1.274 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 C LIG 1 -4.561 -0.019 0.941 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -3.869 0.916 1.890 0.00 0.00 +0.254 A ATOM 19 O LIG 1 -3.187 0.506 2.825 0.00 0.00 -0.268 OA ATOM 20 N LIG 1 -4.016 2.258 1.651 0.00 0.00 -0.326 N ATOM 21 H LIG 1 -3.544 2.870 2.305 0.00 0.00 +0.169 HD ATOM 22 C LIG 1 -4.729 2.787 0.605 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.773 4.279 0.492 0.00 0.00 +0.063 C ATOM 24 C LIG 1 -5.338 1.956 -0.253 0.00 0.00 +0.024 A ATOM 25 C LIG 1 -5.261 0.510 -0.088 0.00 0.00 -0.039 A ATOM 26 C LIG 1 -5.996 -0.275 -1.140 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 12 BRANCH 1 27 ATOM 27 N LIG 1 1.897 -0.680 -0.964 0.00 0.00 -0.313 N BRANCH 27 28 ATOM 28 C LIG 1 2.273 0.168 0.199 0.00 0.00 +0.078 C ATOM 29 C LIG 1 2.137 1.664 -0.102 0.00 0.00 +0.041 C ATOM 30 C LIG 1 2.700 2.481 1.052 0.00 0.00 +0.109 C ATOM 31 N LIG 1 4.097 2.166 1.333 0.00 0.00 -0.302 N ATOM 32 C LIG 1 4.813 3.064 2.114 0.00 0.00 +0.212 C ATOM 33 O LIG 1 4.290 4.056 2.623 0.00 0.00 -0.276 OA ATOM 34 C LIG 1 6.277 2.781 2.330 0.00 0.00 +0.109 C ATOM 35 C LIG 1 4.650 0.955 0.730 0.00 0.00 +0.109 C ATOM 36 C LIG 1 3.659 -0.204 0.754 0.00 0.00 +0.041 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 37 C LIG 1 1.792 0.135 -3.294 0.00 0.00 +0.024 C ATOM 38 C LIG 1 2.646 -0.529 -2.224 0.00 0.00 +0.103 C ENDBRANCH 27 38 ENDBRANCH 1 27 TORSDOF 6