REMARK Name = BDB037855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.921 1.845 -1.692 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.218 1.069 -1.435 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.199 -0.157 -0.806 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.544 -0.412 -0.429 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.350 0.571 -0.869 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 1.059 -0.902 -0.530 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.197 -0.324 -1.403 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.560 1.348 -1.663 0.00 0.00 -0.217 N ATOM 9 C LIG 1 2.171 1.226 -1.475 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.223 1.873 -1.420 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.030 -1.571 0.346 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.029 -1.380 1.306 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.647 -0.077 1.657 0.00 0.00 +0.193 C ATOM 14 C LIG 1 -4.752 -0.241 2.745 0.00 0.00 +0.122 C ATOM 15 N LIG 1 -5.742 -1.314 2.513 0.00 0.00 -0.301 NA ATOM 16 C LIG 1 -6.893 -0.845 1.745 0.00 0.00 +0.105 C ATOM 17 C LIG 1 -5.141 -2.512 1.888 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -3.604 -2.555 1.964 0.00 0.00 +0.125 C ATOM 19 O LIG 1 -1.537 -2.682 0.150 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -2.663 0.911 2.167 0.00 0.00 +0.086 C ATOM 21 N LIG 1 -1.909 1.698 2.569 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 1.281 -0.852 0.978 0.00 0.00 -0.037 A ATOM 23 C LIG 1 1.426 0.345 1.702 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.628 0.324 3.084 0.00 0.00 +0.038 A ATOM 25 C LIG 1 1.697 -0.891 3.752 0.00 0.00 +0.123 A ATOM 26 F LIG 1 1.890 -0.908 5.078 0.00 0.00 -0.205 F ATOM 27 C LIG 1 1.566 -2.088 3.064 0.00 0.00 +0.038 A ATOM 28 C LIG 1 1.360 -2.069 1.684 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -2.172 2.154 -2.663 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -3.503 2.565 -2.497 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -4.129 3.330 -3.483 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.440 3.670 -4.646 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.127 3.238 -4.830 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.494 2.474 -3.847 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 3.528 -0.770 -1.014 0.00 0.00 -0.298 N ATOM 36 H LIG 1 4.217 -0.081 -0.711 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.948 -2.072 -1.111 0.00 0.00 +0.265 C ATOM 38 O LIG 1 3.229 -2.979 -1.518 0.00 0.00 -0.268 OA BRANCH 37 39 ATOM 39 C LIG 1 5.339 -2.279 -0.680 0.00 0.00 +0.147 A ATOM 40 N LIG 1 6.118 -1.262 -0.255 0.00 0.00 -0.160 NA ATOM 41 N LIG 1 7.307 -1.851 0.055 0.00 0.00 -0.178 N ATOM 42 C LIG 1 7.296 -3.205 -0.172 0.00 0.00 +0.118 A ATOM 43 C LIG 1 6.043 -3.509 -0.644 0.00 0.00 +0.054 A BRANCH 41 44 ATOM 44 C LIG 1 8.444 -1.067 0.565 0.00 0.00 +0.506 C ATOM 45 F LIG 1 9.523 -1.857 0.827 0.00 0.00 -0.149 F ATOM 46 F LIG 1 8.143 -0.424 1.723 0.00 0.00 -0.149 F ATOM 47 F LIG 1 8.858 -0.130 -0.328 0.00 0.00 -0.149 F ENDBRANCH 41 44 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 49 ATOM 48 C LIG 1 0.947 3.919 -0.323 0.00 0.00 +0.025 C ATOM 49 C LIG 1 0.911 3.313 -1.721 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8