REMARK Name = BDB042428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.394 -1.048 -0.040 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -4.092 0.329 -0.237 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.762 0.743 -0.408 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -1.693 -0.162 -0.311 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -2.011 -1.502 -0.062 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -1.035 -2.418 0.054 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -3.330 -1.944 0.069 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -6.878 -5.350 -1.374 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -6.931 -3.989 -0.845 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -6.206 -3.897 0.439 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -6.150 -2.463 1.019 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -5.745 -1.431 0.038 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -6.407 -1.581 -1.281 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -6.346 -3.031 -1.806 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 -0.299 0.296 -0.464 0.00 0.00 -0.015 A ATOM 16 C LIG 1 0.175 1.416 0.243 0.00 0.00 +0.009 A ATOM 17 C LIG 1 1.495 1.861 0.101 0.00 0.00 +0.013 A ATOM 18 C LIG 1 2.373 1.184 -0.752 0.00 0.00 +0.037 A ATOM 19 C LIG 1 1.913 0.081 -1.476 0.00 0.00 +0.013 A ATOM 20 C LIG 1 0.593 -0.360 -1.328 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 3.785 1.617 -0.938 0.00 0.00 +0.244 C ATOM 22 N LIG 1 4.381 2.239 0.141 0.00 0.00 -0.311 N ATOM 23 H LIG 1 3.922 2.204 1.041 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 4.368 1.386 -1.991 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 5.779 2.622 0.108 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 C LIG 1 6.699 1.435 0.391 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 8.170 1.872 0.360 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 N LIG 1 9.168 0.822 0.575 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 9.157 -0.252 -0.434 0.00 0.00 +0.112 C ATOM 30 C LIG 1 8.661 -1.600 0.115 0.00 0.00 +0.175 C ATOM 31 O LIG 1 9.423 -2.074 1.235 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 10.002 -1.017 2.013 0.00 0.00 +0.175 C ATOM 33 C LIG 1 9.192 0.287 1.946 0.00 0.00 +0.112 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 34 ATOM 34 N LIG 1 -5.184 1.237 -0.326 0.00 0.00 -0.296 N ATOM 35 H LIG 1 -6.011 0.741 0.023 0.00 0.00 +0.154 HD BRANCH 34 36 ATOM 36 C LIG 1 -5.245 2.584 0.130 0.00 0.00 +0.148 A ATOM 37 C LIG 1 -6.444 3.271 -0.095 0.00 0.00 +0.102 A ATOM 38 C LIG 1 -6.476 4.538 0.473 0.00 0.00 +0.155 A ATOM 39 CL LIG 1 -7.894 5.516 0.389 0.00 0.00 -0.060 Cl ATOM 40 N LIG 1 -5.451 5.147 1.094 0.00 0.00 -0.222 NA ATOM 41 C LIG 1 -4.343 4.413 1.181 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -4.184 3.161 0.731 0.00 0.00 -0.219 NA BRANCH 37 43 ATOM 43 N LIG 1 -7.576 2.625 -0.651 0.00 0.00 -0.353 N ATOM 44 H LIG 1 -8.264 3.287 -1.008 0.00 0.00 +0.143 HD ATOM 45 H LIG 1 -7.301 1.938 -1.352 0.00 0.00 +0.143 HD ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 2 34 TORSDOF 10