REMARK Name = BDB023776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.796 0.292 1.973 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.527 -0.790 1.562 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.486 -0.341 0.672 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.390 -1.308 0.078 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.128 -2.591 0.526 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.885 -3.754 0.153 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.983 -4.909 0.554 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.194 -4.373 1.746 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.131 -2.904 1.450 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.272 -1.020 -0.723 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.336 1.064 0.545 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.299 -2.062 1.984 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.277 1.426 1.362 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.100 2.021 -0.231 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.487 2.833 -1.186 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -2.168 2.752 -1.415 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -4.246 3.735 -1.921 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -3.660 4.517 -2.842 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -5.622 3.853 -1.721 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -6.259 3.053 -0.764 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -5.484 2.137 -0.026 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -7.718 3.109 -0.455 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.205 2.468 0.469 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -8.503 3.909 -1.231 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -8.104 4.492 -1.959 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -9.486 3.986 -1.010 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -6.311 4.769 -2.479 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -5.661 5.200 -3.071 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.705 0.248 2.931 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.718 -1.159 1.538 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.119 -1.746 1.520 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.640 0.014 2.271 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.560 0.809 2.454 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 4.094 -1.492 -0.064 0.00 0.00 +0.124 A ATOM 35 N LIG 1 3.947 -2.673 -0.709 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 2.771 -3.330 -0.606 0.00 0.00 +0.134 A ATOM 37 C LIG 1 1.692 -2.869 0.122 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 0.244 -3.802 0.165 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 1.819 -1.649 0.788 0.00 0.00 +0.057 A ATOM 40 C LIG 1 3.034 -0.963 0.671 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 6.730 -1.547 -2.117 0.00 0.00 +0.029 C ATOM 42 C LIG 1 5.637 -0.592 -1.635 0.00 0.00 +0.086 C ATOM 43 N LIG 1 5.327 -0.872 -0.202 0.00 0.00 -0.307 N ATOM 44 C LIG 1 5.873 0.136 0.729 0.00 0.00 +0.086 C ATOM 45 C LIG 1 5.744 -0.217 2.208 0.00 0.00 +0.029 C ATOM 46 C LIG 1 5.402 1.576 0.380 0.00 0.00 +0.106 C ATOM 47 N LIG 1 5.276 1.843 -1.073 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 5.591 3.228 -1.395 0.00 0.00 +0.105 C ATOM 49 C LIG 1 6.083 0.891 -1.857 0.00 0.00 +0.106 C ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7