REMARK Name = BDB031787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.330 -1.245 2.047 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.555 -1.833 1.029 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.220 -1.437 0.889 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.393 -0.514 1.726 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.730 -0.390 1.229 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -1.925 -1.194 0.181 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.363 0.045 2.772 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.747 -1.800 -0.005 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.666 -2.460 -0.769 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.708 -0.331 2.915 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.615 0.699 -1.955 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.663 0.342 -0.603 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.529 -0.668 -0.202 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.816 -1.311 1.126 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.791 -1.606 2.204 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.894 -2.325 0.817 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.147 -2.248 -0.541 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.835 -2.824 -1.001 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.422 -3.063 1.631 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.833 -0.523 2.403 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.355 -1.278 -1.159 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.352 -0.934 -2.493 0.00 0.00 +0.027 A ATOM 23 C LIG 1 4.465 0.069 -2.885 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 1.741 2.131 -1.662 0.00 0.00 +0.277 C ATOM 25 O LIG 1 2.791 1.651 -2.495 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.638 0.424 1.817 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -2.348 0.961 2.624 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.844 0.943 1.283 0.00 0.00 +0.146 A ATOM 29 C LIG 1 -4.785 1.488 2.150 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 -4.531 1.622 3.848 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 -5.953 1.948 1.584 0.00 0.00 +0.136 A ATOM 32 N LIG 1 -6.217 1.892 0.264 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 -5.259 1.345 -0.508 0.00 0.00 +0.134 A ATOM 34 N LIG 1 -4.085 0.880 -0.043 0.00 0.00 -0.215 NA BRANCH 33 35 ATOM 35 C LIG 1 -5.503 1.240 -1.996 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -5.678 2.625 -2.618 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -6.708 0.348 -2.290 0.00 0.00 +0.015 C ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5