REMARK Name = BDB037823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.385 -0.963 0.107 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.982 -0.756 -0.181 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.810 0.479 -0.215 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -3.154 0.173 -0.913 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.753 -1.192 -0.483 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.882 -2.298 -0.428 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.969 -1.292 -0.273 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.509 -2.015 -0.384 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.414 -2.872 -0.460 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.695 -2.270 0.059 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.903 0.992 1.217 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.428 0.235 2.280 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.506 0.769 3.568 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.066 2.064 3.804 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.144 2.573 5.041 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.550 2.839 2.776 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.471 2.307 1.487 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -0.270 -4.124 -1.119 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.802 -4.962 -0.775 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.979 -6.180 -1.435 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.104 -6.557 -2.451 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.944 -5.714 -2.820 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.128 -4.495 -2.163 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.171 1.212 -0.732 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.085 0.886 -0.435 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.012 2.474 -1.248 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.008 2.818 -1.862 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.139 3.424 -1.045 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.014 3.316 0.045 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.060 4.241 0.214 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.220 5.268 -0.730 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.340 5.386 -1.806 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.299 4.471 -1.960 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.016 4.111 1.375 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.437 3.575 2.484 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.546 5.301 1.769 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.075 3.307 1.080 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -3.464 -3.576 0.003 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -3.632 -3.652 1.516 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.414 0.059 0.484 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.828 0.368 0.193 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.718 -0.422 0.093 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.807 -1.429 0.012 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.793 1.545 0.535 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 5.205 -1.254 -1.044 0.00 0.00 +0.019 C ATOM 46 C LIG 1 5.125 -0.326 -0.072 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 6.261 0.158 0.805 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 7.586 -0.404 0.478 0.00 0.00 -0.293 NA ATOM 49 C LIG 1 8.209 0.328 -0.639 0.00 0.00 +0.120 C ATOM 50 C LIG 1 9.266 0.941 0.312 0.00 0.00 +0.089 C ATOM 51 C LIG 1 9.157 2.447 0.508 0.00 0.00 +0.044 C ATOM 52 C LIG 1 8.600 0.097 1.426 0.00 0.00 +0.120 C BRANCH 50 53 ATOM 53 O LIG 1 10.648 0.604 0.025 0.00 0.00 -0.386 OA ATOM 54 H LIG 1 10.816 0.960 -0.864 0.00 0.00 +0.210 HD ENDBRANCH 50 53 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12