REMARK Name = BDB007403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.254 1.978 1.629 0.00 0.00 +0.106 C ATOM 2 N LIG 1 -0.010 1.677 0.224 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 -1.246 0.880 -0.009 0.00 0.00 +0.077 C ATOM 4 C LIG 1 -0.826 -0.624 0.009 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -1.552 -1.411 -1.070 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -2.331 -2.404 -0.473 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -3.114 -3.281 -1.195 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.105 -3.143 -2.585 0.00 0.00 +0.078 A ATOM 9 C LIG 1 -2.329 -2.147 -3.200 0.00 0.00 +0.142 A ATOM 10 F LIG 1 -2.327 -2.018 -4.535 0.00 0.00 -0.204 F ATOM 11 CL LIG 1 -4.062 -4.213 -3.537 0.00 0.00 -0.081 Cl ATOM 12 N LIG 1 -2.182 -2.360 0.902 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -2.630 -2.978 1.565 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -1.546 -1.269 -2.449 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -1.296 -1.363 1.289 0.00 0.00 +0.230 C ATOM 16 O LIG 1 -0.953 -1.143 2.440 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 0.730 -0.611 -0.038 0.00 0.00 +0.066 C ATOM 18 C LIG 1 1.039 0.842 -0.439 0.00 0.00 +0.152 C ENDROOT BRANCH 17 19 ATOM 19 C LIG 1 1.399 -1.728 -0.825 0.00 0.00 -0.040 A ATOM 20 C LIG 1 2.011 -1.535 -2.074 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.603 -2.608 -2.747 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.343 -2.347 -4.279 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.601 -3.884 -2.192 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.006 -4.091 -0.951 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.415 -3.023 -0.274 0.00 0.00 +0.004 A ENDBRANCH 17 19 BRANCH 18 26 ATOM 26 C LIG 1 2.484 1.330 -0.226 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.122 0.925 0.928 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.601 0.466 1.662 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 3.044 2.040 -1.062 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.482 1.333 1.222 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.495 0.529 0.407 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.931 0.940 0.724 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 7.139 2.329 0.433 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.779 2.507 -0.456 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 7.947 0.128 -0.086 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 9.268 0.534 0.268 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 9.227 1.506 0.369 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 18 26 BRANCH 3 38 ATOM 38 C LIG 1 -2.508 1.238 0.801 0.00 0.00 +0.020 C BRANCH 38 39 ATOM 39 C LIG 1 -3.036 2.645 0.484 0.00 0.00 +0.006 C BRANCH 39 40 ATOM 40 C LIG 1 -4.268 3.018 1.319 0.00 0.00 +0.035 C BRANCH 40 41 ATOM 41 C LIG 1 -5.471 2.149 1.043 0.00 0.00 -0.047 A ATOM 42 C LIG 1 -6.153 2.244 -0.177 0.00 0.00 +0.003 A ATOM 43 C LIG 1 -7.256 1.429 -0.437 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.689 0.513 0.520 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.020 0.413 1.739 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.917 1.227 2.000 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 3 38 TORSDOF 12