REMARK Name = BDB022347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.154 -0.089 -0.667 0.00 0.00 +0.044 A ATOM 2 C LIG 1 -1.778 -0.216 -0.122 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -1.177 -1.472 0.010 0.00 0.00 +0.145 A ATOM 4 N LIG 1 0.061 -1.641 0.535 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 0.744 -0.531 0.909 0.00 0.00 +0.136 A ATOM 6 C LIG 1 0.283 0.771 0.765 0.00 0.00 +0.052 A ATOM 7 N LIG 1 -1.866 -2.624 -0.431 0.00 0.00 -0.296 N ATOM 8 C LIG 1 -1.196 -3.905 -0.296 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -3.108 -2.553 -1.016 0.00 0.00 +0.254 A ATOM 10 O LIG 1 -3.731 -3.520 -1.453 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.015 0.904 0.260 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.737 -1.216 -1.101 0.00 0.00 +0.094 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -3.720 1.189 -0.662 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -3.602 1.603 0.265 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -5.156 1.440 -2.681 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -5.056 1.592 -1.164 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -6.201 0.969 -0.365 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -6.266 1.285 0.950 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -7.246 0.696 1.662 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -8.154 -0.183 1.122 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -8.008 -0.436 -0.220 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -7.051 0.123 -0.983 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 0.988 1.916 1.178 0.00 0.00 -0.297 N ATOM 24 H LIG 1 0.554 2.783 0.875 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 2.389 2.100 1.328 0.00 0.00 +0.147 A ATOM 26 C LIG 1 2.857 3.283 1.883 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 1.829 4.576 2.358 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 4.218 3.384 2.022 0.00 0.00 +0.137 A ATOM 29 N LIG 1 5.078 2.416 1.652 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 4.564 1.295 1.124 0.00 0.00 +0.220 A ATOM 31 N LIG 1 3.241 1.118 0.966 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 5.422 0.285 0.740 0.00 0.00 -0.299 N ATOM 33 C LIG 1 4.860 -0.906 0.111 0.00 0.00 +0.114 C ATOM 34 C LIG 1 5.905 -2.007 0.090 0.00 0.00 +0.094 C ATOM 35 C LIG 1 7.134 -1.549 -0.669 0.00 0.00 +0.252 C ATOM 36 F LIG 1 8.220 -2.192 -0.159 0.00 0.00 -0.206 F ATOM 37 F LIG 1 7.041 -1.957 -1.965 0.00 0.00 -0.206 F ATOM 38 C LIG 1 7.387 -0.055 -0.657 0.00 0.00 +0.094 C ATOM 39 C LIG 1 6.850 0.560 0.624 0.00 0.00 +0.114 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6