REMARK Name = BDB008479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.456 -1.540 -3.650 0.00 0.00 +0.135 C ATOM 2 N LIG 1 1.560 -0.802 -2.784 0.00 0.00 -0.269 N ATOM 3 C LIG 1 1.911 0.425 -2.134 0.00 0.00 +0.163 C ATOM 4 C LIG 1 0.626 0.778 -1.422 0.00 0.00 -0.003 C ATOM 5 C LIG 1 -0.270 -0.225 -1.503 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.345 -1.285 -2.346 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -0.148 -2.365 -2.622 0.00 0.00 -0.270 OA ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.584 -0.344 -0.994 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -1.989 -1.022 0.193 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -3.369 -0.843 0.311 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -4.108 -1.348 1.389 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -3.410 -2.058 2.369 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -2.036 -2.264 2.279 0.00 0.00 +0.021 A ATOM 14 CL LIG 1 -4.273 -2.693 3.719 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.780 -0.116 -0.784 0.00 0.00 -0.360 N ATOM 16 H LIG 1 -4.737 0.157 -0.963 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 -1.315 -1.752 1.195 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -2.710 0.186 -1.585 0.00 0.00 +0.092 A ENDBRANCH 5 8 BRANCH 3 19 ATOM 19 O LIG 1 2.127 1.373 -3.163 0.00 0.00 -0.367 OA ATOM 20 H LIG 1 1.504 1.113 -3.862 0.00 0.00 +0.212 HD ENDBRANCH 3 19 BRANCH 3 21 ATOM 21 C LIG 1 3.173 0.346 -1.231 0.00 0.00 +0.095 C BRANCH 21 22 ATOM 22 C LIG 1 3.046 -0.400 0.083 0.00 0.00 -0.043 A ATOM 23 C LIG 1 2.860 -1.789 0.122 0.00 0.00 +0.005 A ATOM 24 C LIG 1 2.735 -2.459 1.342 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.803 -1.745 2.535 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 2.629 -2.567 4.035 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 3.007 -0.369 2.518 0.00 0.00 +0.020 A ATOM 28 C LIG 1 3.134 0.299 1.298 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 29 ATOM 29 C LIG 1 0.546 2.137 -0.776 0.00 0.00 +0.071 C BRANCH 29 30 ATOM 30 C LIG 1 -0.573 2.399 0.204 0.00 0.00 -0.043 A ATOM 31 C LIG 1 -0.534 1.852 1.496 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -1.583 2.069 2.391 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -2.673 2.843 2.003 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -3.978 3.094 3.097 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -2.718 3.412 0.733 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -1.671 3.192 -0.165 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 6