REMARK Name = BDB042829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.752 0.528 0.00 0.00 +0.088 C ATOM 2 C LIG 1 -1.343 0.891 -0.685 0.00 0.00 +0.090 C ATOM 3 C LIG 1 -2.227 -0.349 -0.842 0.00 0.00 +0.055 C ATOM 4 N LIG 1 -2.656 -0.644 -2.018 0.00 0.00 -0.279 NA ATOM 5 C LIG 1 -3.512 -1.803 -2.272 0.00 0.00 +0.221 C ATOM 6 C LIG 1 -3.977 -2.562 -1.053 0.00 0.00 +0.185 C ATOM 7 C LIG 1 -3.424 -2.201 0.260 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -3.787 -2.921 1.400 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -3.266 -2.543 2.628 0.00 0.00 +0.126 A ATOM 10 F LIG 1 -3.623 -3.213 3.731 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.380 -1.475 2.736 0.00 0.00 +0.062 A ATOM 12 C LIG 1 -1.976 -0.773 1.595 0.00 0.00 +0.040 A ATOM 13 O LIG 1 -4.784 -3.487 -1.130 0.00 0.00 -0.290 OA ATOM 14 C LIG 1 -2.543 -1.132 0.362 0.00 0.00 +0.028 A ATOM 15 N LIG 1 -1.137 0.336 1.731 0.00 0.00 -0.339 N ATOM 16 H LIG 1 -0.575 0.334 2.581 0.00 0.00 +0.146 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -2.146 2.197 -0.654 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -1.730 3.345 -1.356 0.00 0.00 +0.045 A ATOM 19 CL LIG 1 -0.280 3.384 -2.300 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 -2.474 4.530 -1.307 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.640 4.600 -0.550 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -4.060 3.486 0.166 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.320 2.301 0.119 0.00 0.00 +0.006 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 3.094 0.137 -0.298 0.00 0.00 -0.300 NA ATOM 25 C LIG 1 1.739 0.239 -0.855 0.00 0.00 +0.090 C ATOM 26 C LIG 1 0.787 -0.219 0.262 0.00 0.00 +0.025 C ATOM 27 C LIG 1 1.715 -0.421 1.463 0.00 0.00 +0.022 C ATOM 28 C LIG 1 3.030 -0.809 0.814 0.00 0.00 +0.085 C BRANCH 24 29 ATOM 29 C LIG 1 4.092 -0.217 -1.320 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 5.541 -0.228 -0.803 0.00 0.00 +0.174 C BRANCH 30 32 ATOM 31 C LIG 1 7.138 -1.478 0.398 0.00 0.00 +0.194 C ATOM 32 O LIG 1 5.818 -1.459 -0.128 0.00 0.00 -0.382 OA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 1 26 TORSDOF 5