REMARK Name = BDB005425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.127 0.274 1.016 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.218 0.582 -0.001 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.002 0.567 0.599 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.423 0.743 0.238 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.041 0.603 1.603 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -2.065 0.338 2.611 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.222 0.175 3.811 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.803 0.333 1.916 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.510 0.175 2.195 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.416 0.729 1.835 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.312 1.428 0.809 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.833 2.031 -0.151 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.691 1.380 1.039 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.587 2.012 0.083 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -7.226 0.872 2.207 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.443 0.344 3.151 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.110 -0.281 4.609 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -5.020 0.260 2.945 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.889 -0.319 -0.748 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.872 -1.689 -0.426 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.283 -2.647 -1.357 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.714 -2.246 -2.618 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.219 -3.425 -3.765 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.738 -0.896 -2.958 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.326 0.061 -2.028 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.178 -0.991 0.321 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.564 0.118 0.864 0.00 0.00 +0.097 A ATOM 28 C LIG 1 3.436 1.073 1.331 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.779 0.993 1.212 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.280 -0.113 0.635 0.00 0.00 +0.221 A ATOM 31 N LIG 1 4.514 -1.114 0.174 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.665 -0.224 0.508 0.00 0.00 -0.295 N ATOM 33 C LIG 1 7.358 -0.990 -0.478 0.00 0.00 +0.141 C ATOM 34 C LIG 1 8.577 -0.080 -0.244 0.00 0.00 +0.149 C ATOM 35 C LIG 1 7.594 0.857 0.482 0.00 0.00 +0.141 C BRANCH 34 36 ATOM 36 O LIG 1 9.668 -0.636 0.528 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 10.171 0.133 0.843 0.00 0.00 +0.210 HD ENDBRANCH 34 36 ENDBRANCH 30 32 BRANCH 26 39 ATOM 38 C LIG 1 3.088 -3.202 -0.462 0.00 0.00 +0.279 C ATOM 39 O LIG 1 2.367 -2.025 -0.114 0.00 0.00 -0.479 OA ENDBRANCH 26 39 ENDBRANCH 1 27 BRANCH 2 40 ATOM 40 C LIG 1 0.447 0.935 -1.398 0.00 0.00 +0.083 C ATOM 41 C LIG 1 0.736 -0.272 -2.286 0.00 0.00 +0.030 C ATOM 42 C LIG 1 1.480 2.045 -1.595 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 7