REMARK Name = BDB007352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.917 0.875 0.282 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.302 -0.504 0.582 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.313 -1.626 0.741 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.120 -2.260 1.970 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.886 -3.325 2.402 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.906 -3.758 1.555 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.135 -3.115 0.328 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.130 -3.521 -0.475 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.896 -5.081 2.042 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.104 -1.637 2.669 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -0.794 -1.871 3.602 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.348 -2.038 -0.084 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.591 -0.556 1.968 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.288 0.182 2.381 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.193 -0.663 -0.495 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.100 0.786 -0.960 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.799 1.695 -0.206 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.253 2.059 0.590 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.497 -1.617 -1.645 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.032 -2.919 -1.603 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.237 -3.829 -2.626 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 0.421 -5.417 -2.548 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.034 -3.463 -3.705 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.570 -2.178 -3.759 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.307 -1.263 -2.737 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.574 1.168 -0.713 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.476 0.440 -1.467 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.137 -0.145 -2.221 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.918 2.036 0.087 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.901 0.709 -1.399 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.521 0.128 -0.126 0.00 0.00 +0.055 C BRANCH 31 32 ATOM 32 C LIG 1 5.945 0.626 0.191 0.00 0.00 +0.088 C ATOM 33 C LIG 1 6.399 0.059 1.540 0.00 0.00 +0.044 C BRANCH 32 34 ATOM 34 O LIG 1 5.939 2.060 0.295 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 5.194 2.312 0.875 0.00 0.00 +0.210 HD ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 6.973 0.256 -0.896 0.00 0.00 +0.190 C BRANCH 36 37 ATOM 37 O LIG 1 6.740 1.014 -2.082 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 6.647 1.936 -1.763 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 39 ATOM 39 C LIG 1 -2.667 1.526 1.465 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.812 3.934 0.569 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.587 2.744 1.155 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.226 3.198 2.485 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.717 2.351 0.189 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 10