REMARK Name = BDB015505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.830 -0.062 0.554 0.00 0.00 +0.081 A ATOM 2 N LIG 1 0.722 1.090 1.248 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 -0.439 1.752 1.147 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -1.508 1.347 0.443 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 -1.350 0.195 -0.209 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -0.196 -0.546 -0.225 0.00 0.00 +0.073 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 3.569 -4.356 0.790 0.00 0.00 +0.049 C ATOM 8 C LIG 1 3.414 -2.870 0.757 0.00 0.00 +0.015 A ATOM 9 C LIG 1 4.670 -2.059 0.824 0.00 0.00 +0.254 A ATOM 10 O LIG 1 5.768 -2.607 0.862 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 4.502 -0.677 0.855 0.00 0.00 -0.306 N ATOM 12 C LIG 1 3.258 -0.074 0.759 0.00 0.00 +0.099 A ATOM 13 C LIG 1 2.121 -0.788 0.660 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.230 -2.240 0.684 0.00 0.00 +0.020 A BRANCH 11 15 ATOM 15 C LIG 1 5.709 0.160 0.888 0.00 0.00 +0.238 C BRANCH 15 16 ATOM 16 C LIG 1 6.290 0.474 -0.488 0.00 0.00 +0.407 C ATOM 17 F LIG 1 5.425 1.214 -1.223 0.00 0.00 -0.169 F ATOM 18 F LIG 1 7.426 1.203 -0.365 0.00 0.00 -0.169 F ATOM 19 F LIG 1 6.592 -0.630 -1.200 0.00 0.00 -0.169 F ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 5 20 ATOM 20 N LIG 1 -2.500 -0.137 -0.970 0.00 0.00 -0.203 N ATOM 21 H LIG 1 -3.157 0.638 -0.847 0.00 0.00 +0.175 HD BRANCH 20 22 ATOM 22 S LIG 1 -3.279 -1.568 -0.514 0.00 0.00 +0.047 S ATOM 23 O LIG 1 -2.296 -2.595 -0.244 0.00 0.00 -0.155 OA ATOM 24 O LIG 1 -4.266 -1.188 0.473 0.00 0.00 -0.155 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.138 -1.992 -2.044 0.00 0.00 +0.145 C ATOM 26 C LIG 1 -3.161 -2.217 -3.192 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -5.008 -3.227 -1.825 0.00 0.00 +0.033 C ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 5 20 BRANCH 3 28 ATOM 28 O LIG 1 -0.518 2.912 1.907 0.00 0.00 -0.421 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.488 3.811 1.541 0.00 0.00 +0.167 A ATOM 30 C LIG 1 -1.456 4.465 0.306 0.00 0.00 +0.168 A ATOM 31 F LIG 1 -0.479 4.202 -0.574 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -2.428 5.401 -0.026 0.00 0.00 +0.080 A ATOM 33 C LIG 1 -3.425 5.687 0.898 0.00 0.00 +0.126 A ATOM 34 F LIG 1 -4.368 6.587 0.590 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -3.460 5.061 2.143 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -2.480 4.123 2.472 0.00 0.00 +0.052 A ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 8