REMARK Name = BDB053666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.048 -2.329 -1.457 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.174 -3.026 -0.620 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.158 -2.346 0.060 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.006 -0.964 -0.095 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.863 -0.271 -0.938 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.883 -0.950 -1.616 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.043 -0.360 0.632 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.613 -0.954 1.232 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.457 0.959 0.627 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.983 1.879 -0.035 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.596 1.215 1.635 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -3.285 -0.055 2.007 0.00 0.00 -0.288 NA ATOM 13 C LIG 1 -4.085 0.116 3.228 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -5.398 0.761 2.799 0.00 0.00 +0.170 C ATOM 15 C LIG 1 -5.664 0.157 1.413 0.00 0.00 +0.217 C ATOM 16 C LIG 1 -4.301 -0.411 0.978 0.00 0.00 +0.132 C BRANCH 14 17 ATOM 17 O LIG 1 -6.455 0.455 3.706 0.00 0.00 -0.387 OA ATOM 18 H LIG 1 -6.213 0.814 4.577 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 15 19 ATOM 19 O LIG 1 -6.089 1.216 0.545 0.00 0.00 -0.482 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.996 0.888 -0.426 0.00 0.00 +0.156 A ATOM 21 C LIG 1 -7.092 -0.341 -1.083 0.00 0.00 +0.165 A ATOM 22 F LIG 1 -6.247 -1.345 -0.805 0.00 0.00 -0.202 F ATOM 23 C LIG 1 -8.054 -0.553 -2.069 0.00 0.00 +0.042 A ATOM 24 C LIG 1 -8.921 0.479 -2.428 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -8.823 1.717 -1.794 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.862 1.920 -0.799 0.00 0.00 +0.048 A ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 S LIG 1 3.334 -3.206 -2.321 0.00 0.00 -0.048 S BRANCH 27 34 ATOM 28 C LIG 1 6.106 -1.059 -0.615 0.00 0.00 +0.153 A ATOM 29 C LIG 1 6.752 -2.063 0.193 0.00 0.00 +0.105 A ATOM 30 N LIG 1 6.280 -3.340 0.126 0.00 0.00 -0.234 N ATOM 31 C LIG 1 7.021 -4.140 0.953 0.00 0.00 +0.113 A ATOM 32 C LIG 1 7.980 -3.361 1.563 0.00 0.00 +0.022 A ATOM 33 N LIG 1 5.249 -3.739 -0.623 0.00 0.00 -0.139 NA ATOM 34 C LIG 1 4.714 -2.780 -1.311 0.00 0.00 +0.214 A ATOM 35 C LIG 1 7.809 -2.038 1.083 0.00 0.00 +0.033 A ATOM 36 N LIG 1 5.117 -1.472 -1.345 0.00 0.00 -0.203 NA BRANCH 28 37 ATOM 37 N LIG 1 6.564 0.244 -0.580 0.00 0.00 -0.281 N ATOM 38 H LIG 1 7.367 0.414 0.006 0.00 0.00 +0.155 HD BRANCH 37 44 ATOM 39 C LIG 1 5.865 4.830 -2.284 0.00 0.00 +0.065 C ATOM 40 C LIG 1 5.793 3.392 -1.948 0.00 0.00 +0.035 A ATOM 41 N LIG 1 4.806 2.576 -2.422 0.00 0.00 -0.280 N ATOM 42 H LIG 1 4.027 2.816 -3.028 0.00 0.00 +0.189 HD ATOM 43 N LIG 1 4.920 1.306 -2.015 0.00 0.00 -0.158 NA ATOM 44 C LIG 1 6.009 1.281 -1.245 0.00 0.00 +0.146 A ATOM 45 C LIG 1 6.589 2.577 -1.175 0.00 0.00 +0.068 A ENDBRANCH 37 44 ENDBRANCH 28 37 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 10