REMARK Name = BDB005523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.925 -0.384 0.112 0.00 0.00 -0.320 N ATOM 2 C LIG 1 0.372 -0.672 -0.189 0.00 0.00 +0.077 A ATOM 3 C LIG 1 1.661 0.023 -0.382 0.00 0.00 +0.161 C ATOM 4 N LIG 1 2.518 -1.150 -0.767 0.00 0.00 -0.253 N ATOM 5 C LIG 1 1.799 -2.383 -0.738 0.00 0.00 +0.272 C ATOM 6 O LIG 1 2.179 -3.517 -0.979 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 0.453 -2.010 -0.381 0.00 0.00 +0.150 A ATOM 8 N LIG 1 -0.747 -2.605 -0.206 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -1.600 -1.609 0.036 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 3.880 -1.008 -1.177 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.723 -2.121 -1.330 0.00 0.00 +0.046 A ATOM 12 C LIG 1 6.058 -1.970 -1.726 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 7.059 -3.363 -1.889 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.570 -0.704 -1.977 0.00 0.00 +0.142 A ATOM 15 F LIG 1 7.845 -0.535 -2.356 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.760 0.413 -1.837 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.427 0.261 -1.441 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 2.143 0.730 0.876 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.473 0.022 2.045 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.900 0.697 3.192 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.001 2.085 3.181 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.522 2.917 4.593 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.678 2.806 2.034 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.251 2.132 0.888 0.00 0.00 +0.007 A ENDBRANCH 3 18 BRANCH 9 25 ATOM 25 C LIG 1 -3.023 -1.847 0.230 0.00 0.00 +0.097 A ATOM 26 C LIG 1 -4.035 -1.350 -0.569 0.00 0.00 +0.230 A ATOM 27 N LIG 1 -5.348 -1.584 -0.358 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -5.653 -2.400 0.652 0.00 0.00 +0.216 A ATOM 29 N LIG 1 -4.764 -2.955 1.477 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 -3.463 -2.684 1.232 0.00 0.00 +0.131 A BRANCH 28 31 ATOM 31 N LIG 1 -6.984 -2.654 0.890 0.00 0.00 -0.327 N ATOM 32 H LIG 1 -7.565 -1.911 0.532 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -7.121 -2.943 1.849 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 26 34 ATOM 34 O LIG 1 -3.679 -0.519 -1.616 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 -4.730 -0.321 -2.558 0.00 0.00 +0.279 C ENDBRANCH 26 34 ENDBRANCH 9 25 BRANCH 1 36 ATOM 36 C LIG 1 -1.409 0.951 0.460 0.00 0.00 +0.112 C ATOM 37 C LIG 1 -2.552 1.005 1.476 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 C LIG 1 -1.707 1.787 -0.800 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 -0.820 3.953 -0.389 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -0.636 2.709 -1.059 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8