REMARK Name = BDB031494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.705 -0.463 -0.229 0.00 0.00 -0.012 A ATOM 2 C LIG 1 0.909 0.155 0.755 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.460 -0.060 0.734 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.484 0.482 1.623 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.704 -0.013 1.204 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -2.582 -0.914 0.045 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.257 1.268 2.523 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.092 -0.851 -0.212 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.327 -1.473 -1.173 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.891 -2.264 -2.094 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.059 -1.284 -1.187 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.370 -0.487 -1.196 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.322 -1.329 -1.798 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.036 -0.921 -2.930 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.799 0.331 -3.488 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.687 0.835 -4.872 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.846 1.177 -2.932 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.136 0.770 -1.799 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.232 -0.264 -0.237 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.817 -0.880 1.038 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 3.781 -1.015 -1.332 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 3.721 -0.457 -2.126 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 3.581 1.262 -0.416 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 8.360 0.766 0.755 0.00 0.00 +0.105 C ATOM 25 N LIG 1 7.899 1.982 0.088 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 6.896 2.702 0.896 0.00 0.00 +0.099 C ATOM 27 C LIG 1 5.493 2.045 0.941 0.00 0.00 +0.100 C ATOM 28 N LIG 1 4.965 1.764 -0.401 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 5.929 1.016 -1.216 0.00 0.00 +0.100 C ATOM 30 C LIG 1 7.323 1.690 -1.241 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.731 -2.290 0.407 0.00 0.00 -0.345 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.772 -2.660 1.293 0.00 0.00 +0.198 C BRANCH 32 33 ATOM 33 C LIG 1 -3.865 -4.166 1.403 0.00 0.00 +0.090 C ATOM 34 C LIG 1 -3.652 -5.046 0.198 0.00 0.00 +0.040 C ATOM 35 C LIG 1 -2.643 -5.044 1.315 0.00 0.00 +0.040 C BRANCH 33 36 ATOM 36 O LIG 1 -4.890 -4.620 2.304 0.00 0.00 -0.386 OA ATOM 37 H LIG 1 -4.516 -4.860 3.169 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 38 ATOM 38 C LIG 1 -3.957 0.497 1.754 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 -4.519 1.713 1.050 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -5.665 1.534 0.342 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 -6.164 2.606 -0.321 0.00 0.00 +0.131 A ATOM 42 C LIG 1 -5.579 3.861 -0.305 0.00 0.00 +0.059 A ATOM 43 CL LIG 1 -6.265 5.167 -1.180 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -4.419 4.037 0.437 0.00 0.00 +0.023 A ATOM 45 C LIG 1 -3.880 2.951 1.127 0.00 0.00 +0.026 A ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11