REMARK Name = BDB052167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.504 1.939 -2.392 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 3.856 1.073 -2.606 0.00 0.00 -0.294 N ATOM 3 C LIG 1 2.554 1.096 -3.117 0.00 0.00 +0.221 C ATOM 4 O LIG 1 2.249 0.481 -4.145 0.00 0.00 -0.275 OA BRANCH 2 5 ATOM 5 C LIG 1 4.230 1.654 -1.336 0.00 0.00 +0.077 C ATOM 6 C LIG 1 5.587 2.264 -1.086 0.00 0.00 +0.024 C ATOM 7 C LIG 1 4.382 3.144 -1.156 0.00 0.00 +0.024 C ENDBRANCH 2 5 BRANCH 2 8 ATOM 8 C LIG 1 4.814 0.141 -3.221 0.00 0.00 +0.144 C BRANCH 8 14 ATOM 9 C LIG 1 3.989 -3.157 -1.512 0.00 0.00 +0.042 A ATOM 10 N LIG 1 5.158 -3.534 -0.948 0.00 0.00 -0.258 NA ATOM 11 C LIG 1 6.224 -2.717 -1.128 0.00 0.00 +0.131 A ATOM 12 C LIG 1 6.190 -1.526 -1.843 0.00 0.00 +0.064 A ATOM 13 CL LIG 1 7.645 -0.614 -1.976 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 4.982 -1.135 -2.426 0.00 0.00 -0.009 A ATOM 15 C LIG 1 3.874 -1.989 -2.265 0.00 0.00 +0.030 A BRANCH 9 16 ATOM 16 C LIG 1 2.800 -4.075 -1.355 0.00 0.00 +0.057 C BRANCH 16 17 ATOM 17 C LIG 1 2.691 -4.731 0.026 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 2.495 -3.731 1.163 0.00 0.00 +0.160 C BRANCH 18 20 ATOM 19 C LIG 1 1.041 -2.078 2.000 0.00 0.00 +0.193 C ATOM 20 O LIG 1 1.308 -2.973 0.928 0.00 0.00 -0.383 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 8 14 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.182 1.152 -2.321 0.00 0.00 +0.049 C BRANCH 21 22 ATOM 22 C LIG 1 -0.775 1.702 -1.289 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -1.728 2.664 -1.639 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -2.603 3.176 -0.678 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -2.545 2.732 0.649 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -1.583 1.778 0.999 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -0.707 1.268 0.040 0.00 0.00 +0.004 A BRANCH 25 28 ATOM 28 C LIG 1 -3.508 3.261 1.684 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 -4.953 2.801 1.466 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 -5.158 1.298 1.654 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 O LIG 1 -4.832 0.950 3.008 0.00 0.00 -0.489 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.366 -0.273 3.334 0.00 0.00 +0.157 A ATOM 33 C LIG 1 -4.615 -1.443 3.178 0.00 0.00 +0.084 A ATOM 34 CL LIG 1 -3.002 -1.408 2.561 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -5.155 -2.683 3.536 0.00 0.00 +0.027 A ATOM 36 C LIG 1 -6.449 -2.769 4.067 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -7.012 -4.097 4.481 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -7.181 -1.593 4.264 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -6.643 -0.353 3.905 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 -7.591 1.063 4.198 0.00 0.00 -0.080 Cl ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 1.397 3.312 -3.082 0.00 0.00 +0.090 C BRANCH 41 42 ATOM 42 N LIG 1 0.681 3.306 -4.358 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 1.078 2.587 -4.971 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 0.818 4.196 -4.835 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17