REMARK Name = BDB027350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.226 -1.578 -0.633 0.00 0.00 +0.073 A ATOM 2 N LIG 1 -1.601 -1.990 0.490 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.527 -1.273 0.906 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.005 -0.153 0.262 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.660 0.254 -0.909 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.771 -0.482 -1.361 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.531 -4.055 -1.865 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -5.731 -2.689 -1.679 0.00 0.00 +0.066 A ATOM 9 C LIG 1 -4.669 -1.865 -1.271 0.00 0.00 +0.054 A ATOM 10 CL LIG 1 -5.041 -0.188 -1.025 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -3.381 -2.388 -1.048 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -3.209 -3.773 -1.227 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -4.266 -4.592 -1.635 0.00 0.00 +0.046 A BRANCH 7 15 ATOM 14 C LIG 1 -7.795 -4.474 -2.466 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -6.474 -4.962 -2.260 0.00 0.00 -0.495 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 1.105 0.547 0.735 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.408 0.310 0.082 0.00 0.00 +0.129 C ATOM 18 C LIG 1 3.327 -0.680 0.884 0.00 0.00 +0.064 C ATOM 19 C LIG 1 3.427 -0.153 2.336 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.055 0.063 2.981 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.156 0.962 2.138 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 2.705 -2.026 0.929 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 3.236 -2.701 1.471 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 2.529 -2.393 -0.005 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.721 -0.731 0.174 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 5.770 -1.613 0.863 0.00 0.00 +0.371 C ATOM 27 F LIG 1 6.148 -1.087 2.053 0.00 0.00 -0.206 F ATOM 28 F LIG 1 6.891 -1.623 0.089 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 5.245 0.602 -0.001 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 6.205 0.517 -0.164 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 -0.246 1.486 -1.682 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -0.348 2.711 -0.908 0.00 0.00 -0.310 N ATOM 33 C LIG 1 0.616 3.679 -0.819 0.00 0.00 +0.166 A ATOM 34 C LIG 1 0.061 4.655 -0.007 0.00 0.00 +0.147 A ATOM 35 C LIG 1 0.862 5.776 0.267 0.00 0.00 +0.147 A ATOM 36 N LIG 1 2.111 5.822 -0.251 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 2.514 4.800 -1.038 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -1.216 4.306 0.385 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 1.834 3.689 -1.386 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -1.431 3.137 -0.183 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 0.442 6.835 1.064 0.00 0.00 -0.341 N ATOM 42 H LIG 1 1.222 7.340 1.463 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.328 6.589 1.676 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10