REMARK Name = BDB044087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.998 0.586 0.145 0.00 0.00 -0.311 N ATOM 2 H LIG 1 -0.874 0.606 -0.862 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.075 -0.126 0.875 0.00 0.00 +0.215 C ATOM 4 O LIG 1 -0.264 -0.531 2.017 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.384 0.778 0.596 0.00 0.00 +0.090 C BRANCH 5 6 ATOM 6 C LIG 1 -2.577 2.214 1.167 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.649 2.470 2.378 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -2.097 3.619 3.286 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -2.957 4.631 2.548 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -4.221 3.982 1.988 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.031 2.523 1.559 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -3.346 0.483 -0.599 0.00 0.00 +0.107 C BRANCH 12 17 ATOM 13 C LIG 1 -4.981 -3.652 -2.571 0.00 0.00 +0.105 C ATOM 14 N LIG 1 -5.338 -2.506 -1.736 0.00 0.00 -0.303 NA ATOM 15 C LIG 1 -4.520 -2.461 -0.508 0.00 0.00 +0.099 C ATOM 16 C LIG 1 -3.067 -1.963 -0.707 0.00 0.00 +0.100 C ATOM 17 N LIG 1 -2.938 -0.676 -1.429 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 -3.744 -0.748 -2.669 0.00 0.00 +0.100 C ATOM 19 C LIG 1 -5.200 -1.237 -2.476 0.00 0.00 +0.099 C ENDBRANCH 12 17 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 1.220 -0.349 0.128 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 2.185 -1.229 0.929 0.00 0.00 +0.113 C ATOM 22 N LIG 1 3.511 -1.204 0.307 0.00 0.00 -0.338 N ATOM 23 C LIG 1 3.919 -2.164 -0.588 0.00 0.00 +0.105 A ATOM 24 C LIG 1 5.185 -1.799 -1.007 0.00 0.00 +0.041 A ATOM 25 C LIG 1 5.558 -0.605 -0.322 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.105 -3.298 -0.959 0.00 0.00 +0.261 C ATOM 27 O LIG 1 3.390 -4.117 -1.824 0.00 0.00 -0.269 OA ATOM 28 N LIG 1 1.926 -3.410 -0.252 0.00 0.00 -0.308 N ATOM 29 H LIG 1 1.449 -4.288 -0.413 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 4.489 -0.267 0.490 0.00 0.00 +0.095 A ATOM 31 C LIG 1 1.726 -2.699 1.003 0.00 0.00 +0.130 C BRANCH 25 32 ATOM 32 C LIG 1 6.785 0.172 -0.423 0.00 0.00 -0.015 A ATOM 33 C LIG 1 7.483 0.225 -1.637 0.00 0.00 +0.028 A ATOM 34 C LIG 1 8.661 0.966 -1.737 0.00 0.00 +0.042 A ATOM 35 CL LIG 1 9.505 1.028 -3.237 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 9.161 1.659 -0.637 0.00 0.00 +0.020 A ATOM 37 C LIG 1 8.477 1.609 0.576 0.00 0.00 +0.002 A ATOM 38 C LIG 1 7.296 0.870 0.682 0.00 0.00 +0.008 A ENDBRANCH 25 32 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7