REMARK Name = BDB060401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.019 -1.191 0.705 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.458 -1.728 0.514 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.761 -2.160 -0.814 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.850 -3.136 -1.332 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -0.584 -2.573 -1.348 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.970 -2.200 0.087 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.361 -1.772 0.147 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.314 -2.676 0.445 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.483 -2.052 0.406 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.265 -0.749 0.049 0.00 0.00 +0.115 A ATOM 11 C LIG 1 -2.913 -0.556 -0.137 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.314 0.237 -0.119 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -6.519 0.128 0.590 0.00 0.00 +0.152 A ATOM 14 F LIG 1 -6.694 -0.883 1.458 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -7.544 1.067 0.432 0.00 0.00 +0.095 A ATOM 16 CL LIG 1 -8.999 0.872 1.347 0.00 0.00 -0.079 Cl ATOM 17 C LIG 1 -7.366 2.135 -0.452 0.00 0.00 +0.062 A ATOM 18 CL LIG 1 -8.576 3.342 -0.710 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -6.172 2.257 -1.167 0.00 0.00 +0.022 A ATOM 20 C LIG 1 -5.153 1.315 -1.003 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 2.525 -0.717 1.002 0.00 0.00 +0.251 C ATOM 22 N LIG 1 2.817 0.430 0.237 0.00 0.00 -0.272 N ATOM 23 C LIG 1 2.053 0.813 -0.955 0.00 0.00 +0.138 C ATOM 24 O LIG 1 3.047 -0.949 2.100 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 3.870 1.347 0.634 0.00 0.00 +0.037 A ATOM 26 C LIG 1 3.834 2.696 0.226 0.00 0.00 +0.040 A ATOM 27 C LIG 1 4.870 3.572 0.610 0.00 0.00 +0.041 A ATOM 28 C LIG 1 5.952 3.147 1.378 0.00 0.00 +0.078 A ATOM 29 N LIG 1 6.893 4.119 1.673 0.00 0.00 -0.247 NA ATOM 30 C LIG 1 6.523 5.261 1.141 0.00 0.00 +0.157 A ATOM 31 C LIG 1 5.998 1.801 1.773 0.00 0.00 +0.031 A ATOM 32 S LIG 1 5.054 5.252 0.263 0.00 0.00 -0.075 S ATOM 33 C LIG 1 4.967 0.925 1.397 0.00 0.00 +0.025 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 -0.260 0.216 2.627 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -0.283 -1.108 2.109 0.00 0.00 -0.374 OA ENDBRANCH 1 35 BRANCH 5 36 ATOM 36 O LIG 1 -0.645 -1.407 -2.188 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -0.685 -1.734 -3.108 0.00 0.00 +0.210 HD ENDBRANCH 5 36 BRANCH 4 38 ATOM 38 C LIG 1 1.341 -3.526 -2.731 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 0.446 -4.432 -3.361 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 0.688 -5.332 -3.076 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 8