REMARK Name = BDB055086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.028 0.046 -1.067 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.380 0.017 -0.994 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.159 0.958 -1.672 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -0.511 1.941 -2.426 0.00 0.00 +0.145 A ATOM 5 F LIG 1 -1.241 2.857 -3.085 0.00 0.00 -0.204 F ATOM 6 C LIG 1 0.874 1.993 -2.519 0.00 0.00 +0.042 A ATOM 7 C LIG 1 1.640 1.046 -1.841 0.00 0.00 +0.026 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.572 0.996 -1.647 0.00 0.00 -0.279 N ATOM 9 H LIG 1 -2.981 1.770 -2.163 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -3.427 0.129 -1.001 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -3.115 -0.872 -0.366 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.875 0.416 -1.169 0.00 0.00 +0.059 A ATOM 13 C LIG 1 -5.452 1.683 -0.997 0.00 0.00 +0.095 A ATOM 14 CL LIG 1 -4.509 3.064 -0.534 0.00 0.00 -0.079 Cl ATOM 15 C LIG 1 -6.841 1.837 -1.165 0.00 0.00 +0.142 A ATOM 16 C LIG 1 -7.631 0.752 -1.553 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -7.058 -0.509 -1.703 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -5.690 -0.680 -1.500 0.00 0.00 +0.015 A BRANCH 15 19 ATOM 19 O LIG 1 -7.396 3.084 -1.035 0.00 0.00 -0.470 OA BRANCH 19 20 ATOM 20 C LIG 1 -8.278 3.307 0.098 0.00 0.00 +0.189 C ATOM 21 C LIG 1 -8.315 4.836 0.261 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -7.767 2.698 1.415 0.00 0.00 +0.072 C BRANCH 20 23 ATOM 23 C LIG 1 -9.658 2.842 -0.182 0.00 0.00 +0.110 C ATOM 24 N LIG 1 -10.736 2.467 -0.397 0.00 0.00 -0.192 NA ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 25 C LIG 1 1.621 -2.275 -0.920 0.00 0.00 +0.137 C ATOM 26 N LIG 1 1.790 -0.925 -0.364 0.00 0.00 -0.288 N BRANCH 26 27 ATOM 27 C LIG 1 3.079 -0.712 0.205 0.00 0.00 +0.127 A ATOM 28 N LIG 1 4.027 -1.670 0.095 0.00 0.00 -0.223 NA ATOM 29 C LIG 1 5.203 -1.378 0.682 0.00 0.00 +0.132 A ATOM 30 C LIG 1 5.535 -0.227 1.381 0.00 0.00 +0.099 A ATOM 31 N LIG 1 6.825 -0.199 1.877 0.00 0.00 -0.223 NA ATOM 32 C LIG 1 7.435 -1.323 1.571 0.00 0.00 +0.167 A ATOM 33 C LIG 1 4.542 0.749 1.502 0.00 0.00 +0.034 A ATOM 34 S LIG 1 6.534 -2.435 0.650 0.00 0.00 -0.032 S ATOM 35 C LIG 1 3.305 0.484 0.906 0.00 0.00 +0.046 A BRANCH 32 36 ATOM 36 N LIG 1 8.738 -1.518 1.939 0.00 0.00 -0.264 N ATOM 37 H LIG 1 9.159 -0.702 2.363 0.00 0.00 +0.157 HD ATOM 38 C LIG 1 9.593 -2.579 1.843 0.00 0.00 +0.222 C ATOM 39 O LIG 1 10.773 -2.421 2.148 0.00 0.00 -0.275 OA BRANCH 38 40 ATOM 40 C LIG 1 9.138 -3.926 1.415 0.00 0.00 +0.075 C ATOM 41 C LIG 1 8.310 -4.794 2.338 0.00 0.00 +0.013 C ATOM 42 C LIG 1 9.739 -5.150 2.080 0.00 0.00 +0.013 C ENDBRANCH 38 40 ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 9