REMARK Name = BDB017990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.069 0.509 -0.290 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -1.264 0.669 0.358 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.447 -0.212 1.578 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.807 0.577 2.672 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.056 0.047 3.920 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -1.929 -1.336 4.057 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.557 -2.147 2.970 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -2.228 -2.064 5.590 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.840 1.916 2.312 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -2.026 2.691 2.933 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.310 -1.584 1.715 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.483 2.098 0.979 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.332 3.182 0.440 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -2.261 0.329 -0.773 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -1.542 0.787 -2.047 0.00 0.00 +0.104 C ATOM 16 C LIG 1 -1.409 -0.352 -3.032 0.00 0.00 +0.218 C ATOM 17 O LIG 1 -2.319 -1.029 -3.479 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 -0.087 -0.504 -3.364 0.00 0.00 -0.314 N ATOM 19 H LIG 1 0.203 -1.181 -4.058 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 0.752 0.486 -2.763 0.00 0.00 +0.123 C ATOM 21 C LIG 1 -0.089 1.102 -1.639 0.00 0.00 +0.088 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 -3.699 0.782 -0.575 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -4.171 2.055 -0.926 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -3.334 2.948 -1.472 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -5.501 2.423 -0.702 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -6.061 3.994 -1.134 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -6.389 1.522 -0.118 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -5.943 0.253 0.241 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -4.613 -0.112 0.016 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 1 30 ATOM 30 C LIG 1 1.174 1.104 0.481 0.00 0.00 +0.121 C BRANCH 30 33 ATOM 31 C LIG 1 4.137 -1.201 -0.246 0.00 0.00 +0.121 A ATOM 32 C LIG 1 2.882 -0.733 0.157 0.00 0.00 +0.050 A ATOM 33 C LIG 1 2.537 0.623 0.037 0.00 0.00 -0.030 A ATOM 34 C LIG 1 3.479 1.516 -0.486 0.00 0.00 +0.005 A ATOM 35 C LIG 1 4.734 1.057 -0.884 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.063 -0.297 -0.764 0.00 0.00 +0.045 A BRANCH 31 37 ATOM 37 O LIG 1 4.323 -2.543 -0.068 0.00 0.00 -0.492 OA BRANCH 37 39 ATOM 38 C LIG 1 6.614 -3.107 0.491 0.00 0.00 +0.048 C ATOM 39 C LIG 1 5.518 -3.146 -0.560 0.00 0.00 +0.225 C ENDBRANCH 37 39 ENDBRANCH 31 37 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 5