REMARK Name = BDB018060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.475 0.311 -0.315 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.683 -0.334 -1.274 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.027 -1.308 -1.946 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.235 0.135 -1.407 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.669 -0.629 -0.414 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.831 0.360 -0.183 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.674 0.059 1.032 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.991 -0.179 0.632 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.995 -0.492 1.524 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.643 -0.565 2.872 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.324 -0.327 3.297 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.850 -0.948 4.040 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.110 -0.045 -0.743 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.960 -0.151 -1.276 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.325 -0.009 2.372 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.099 1.644 -0.116 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.895 0.298 -1.332 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.725 0.495 -2.526 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.044 1.625 -1.145 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.204 2.371 -0.697 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.976 1.536 0.310 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.057 -2.053 -0.781 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.154 -3.017 0.238 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.884 -2.658 1.504 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.525 -4.334 -0.037 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.649 -5.493 1.231 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.807 -4.719 -1.345 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.716 -3.780 -2.371 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.346 -2.460 -2.092 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.285 -1.158 0.986 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.782 -1.515 -0.266 0.00 0.00 +0.015 A ATOM 32 C LIG 1 4.536 -1.037 -0.696 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.756 -0.196 0.109 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.273 0.139 1.374 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.518 -0.336 1.813 0.00 0.00 +0.015 A BRANCH 30 39 ATOM 36 N LIG 1 8.286 -1.014 2.379 0.00 0.00 -0.325 N ATOM 37 H LIG 1 9.237 -1.322 2.541 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 8.062 -0.061 2.623 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 7.612 -1.690 1.398 0.00 0.00 +0.242 C ATOM 40 O LIG 1 8.109 -2.672 0.863 0.00 0.00 -0.270 OA ENDBRANCH 30 39 ENDBRANCH 1 33 BRANCH 16 41 ATOM 41 C LIG 1 -1.847 2.882 0.067 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.712 3.336 -1.068 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.506 4.613 -0.913 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.218 3.295 -0.971 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 5