REMARK Name = BDB030834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.337 2.880 -1.596 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.808 1.742 -0.935 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.174 1.560 -0.597 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.645 0.338 0.116 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -1.673 -0.620 0.422 0.00 0.00 -0.337 N ATOM 6 H LIG 1 -1.080 -0.845 -0.370 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -1.783 -1.681 1.413 0.00 0.00 +0.077 C ATOM 8 C LIG 1 -2.870 -2.696 1.071 0.00 0.00 +0.063 C ATOM 9 C LIG 1 -4.114 -2.108 0.421 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -4.521 -0.889 1.033 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -3.957 0.236 0.431 0.00 0.00 +0.207 A ATOM 12 C LIG 1 -4.930 1.335 0.120 0.00 0.00 +0.295 A ATOM 13 N LIG 1 -4.457 2.443 -0.566 0.00 0.00 -0.308 N ATOM 14 C LIG 1 -5.403 3.502 -0.888 0.00 0.00 +0.152 C ATOM 15 O LIG 1 -6.110 1.210 0.456 0.00 0.00 -0.264 OA ATOM 16 C LIG 1 -3.088 2.572 -0.934 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -2.630 3.701 -1.627 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -1.281 3.842 -1.962 0.00 0.00 +0.025 A ENDROOT BRANCH 7 19 ATOM 19 C LIG 1 -1.935 -1.095 2.798 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -0.791 -0.360 3.454 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -1.211 -1.705 3.975 0.00 0.00 +0.005 C ENDBRANCH 7 19 BRANCH 1 22 ATOM 22 N LIG 1 0.994 3.071 -2.010 0.00 0.00 -0.298 N ATOM 23 H LIG 1 1.183 4.041 -2.253 0.00 0.00 +0.154 HD BRANCH 22 26 ATOM 24 C LIG 1 3.410 0.756 -0.571 0.00 0.00 +0.220 A ATOM 25 N LIG 1 2.241 1.368 -0.834 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 2.212 2.414 -1.688 0.00 0.00 +0.147 A ATOM 27 C LIG 1 3.372 2.838 -2.326 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 3.414 4.157 -3.432 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 4.521 2.156 -2.018 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.560 1.125 -1.155 0.00 0.00 -0.221 NA BRANCH 24 38 ATOM 31 C LIG 1 5.533 -3.246 -0.850 0.00 0.00 +0.015 C ATOM 32 C LIG 1 4.379 -2.246 -0.821 0.00 0.00 +0.073 C ATOM 33 C LIG 1 3.042 -2.943 -0.583 0.00 0.00 +0.254 C ATOM 34 F LIG 1 2.790 -3.809 -1.600 0.00 0.00 -0.205 F ATOM 35 F LIG 1 3.113 -3.700 0.546 0.00 0.00 -0.205 F ATOM 36 C LIG 1 1.867 -1.990 -0.452 0.00 0.00 +0.094 C ATOM 37 C LIG 1 2.168 -0.959 0.626 0.00 0.00 +0.114 C ATOM 38 N LIG 1 3.437 -0.301 0.331 0.00 0.00 -0.299 N ATOM 39 C LIG 1 4.593 -1.199 0.275 0.00 0.00 +0.117 C ENDBRANCH 24 38 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 4