REMARK Name = BDB005499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.577 -0.661 -0.531 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.628 0.050 0.223 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.563 -0.163 -0.400 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.984 0.231 -0.317 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.518 -0.430 -1.566 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.504 -1.185 -2.236 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.573 -1.847 -3.258 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.307 -0.967 -1.464 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.995 -1.317 -1.530 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.833 -0.263 -2.016 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.655 0.685 -1.522 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.958 0.863 -1.963 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.752 1.930 -1.371 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.524 0.081 -2.974 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.667 0.241 -3.396 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.630 -0.988 -3.514 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.258 -2.038 -4.727 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.380 -1.129 -3.050 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.683 -0.273 0.937 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.772 -1.647 1.229 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.422 -2.085 2.381 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.480 -3.402 2.624 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.997 -1.173 3.261 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.797 -1.708 4.687 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.922 0.192 2.988 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -3.269 0.639 1.834 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.870 0.350 -0.304 0.00 0.00 +0.230 A ATOM 28 C LIG 1 3.007 -0.725 -0.266 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.625 -1.922 -0.002 0.00 0.00 +0.131 A ATOM 30 N LIG 1 4.943 -2.051 0.263 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.703 -0.944 0.235 0.00 0.00 +0.220 A ATOM 32 N LIG 1 5.192 0.267 -0.044 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 7.062 -1.048 0.537 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.878 0.036 0.016 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.603 -2.393 0.404 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.319 2.608 -0.772 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.333 1.594 -0.601 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.897 0.816 1.437 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.311 2.226 1.397 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.489 0.058 2.699 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6