REMARK Name = BDB042423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.040 0.341 -0.699 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.269 -0.849 -0.610 0.00 0.00 +0.090 A ATOM 3 C LIG 1 0.131 -0.778 -0.489 0.00 0.00 +0.154 A ATOM 4 F LIG 1 0.843 -1.920 -0.449 0.00 0.00 -0.203 F ATOM 5 C LIG 1 0.807 0.450 -0.452 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.034 1.617 -0.555 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.361 1.563 -0.682 0.00 0.00 +0.026 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.892 3.311 0.994 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.456 2.087 0.325 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -4.564 1.299 1.201 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -4.103 -0.011 0.528 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.440 0.231 -0.779 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -4.192 1.151 -1.659 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.753 2.399 -0.935 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 2.273 0.530 -0.331 0.00 0.00 -0.015 A ATOM 16 C LIG 1 3.118 -0.172 -1.205 0.00 0.00 +0.010 A ATOM 17 C LIG 1 4.513 -0.085 -1.100 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.098 0.706 -0.114 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.270 1.407 0.767 0.00 0.00 +0.024 A ATOM 20 C LIG 1 2.876 1.321 0.659 0.00 0.00 +0.010 A BRANCH 18 21 ATOM 21 N LIG 1 6.484 0.844 0.058 0.00 0.00 -0.284 N ATOM 22 H LIG 1 6.819 1.444 0.811 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 7.507 0.285 -0.683 0.00 0.00 +0.231 C ATOM 24 O LIG 1 7.400 -0.460 -1.652 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 8.888 0.667 -0.130 0.00 0.00 +0.175 C BRANCH 25 26 ATOM 26 N LIG 1 8.823 1.917 0.664 0.00 0.00 -0.322 NA ATOM 27 H LIG 1 8.667 2.691 0.014 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 9.752 2.085 1.056 0.00 0.00 +0.119 HD ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 5 15 BRANCH 2 29 ATOM 29 N LIG 1 -1.950 -2.099 -0.703 0.00 0.00 -0.294 N ATOM 30 H LIG 1 -2.936 -1.896 -0.886 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 -1.883 -3.130 0.277 0.00 0.00 +0.149 A ATOM 32 C LIG 1 -2.569 -4.316 0.001 0.00 0.00 +0.103 A ATOM 33 C LIG 1 -2.548 -5.226 1.050 0.00 0.00 +0.155 A ATOM 34 CL LIG 1 -3.412 -6.716 0.953 0.00 0.00 -0.060 Cl ATOM 35 N LIG 1 -1.867 -5.085 2.200 0.00 0.00 -0.222 NA ATOM 36 C LIG 1 -1.201 -3.934 2.312 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -1.188 -2.940 1.417 0.00 0.00 -0.219 NA BRANCH 32 38 ATOM 38 N LIG 1 -3.389 -4.447 -1.148 0.00 0.00 -0.353 N ATOM 39 H LIG 1 -2.994 -3.933 -1.936 0.00 0.00 +0.143 HD ATOM 40 H LIG 1 -3.576 -5.421 -1.379 0.00 0.00 +0.143 HD ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 2 29 TORSDOF 8