REMARK Name = BDB037393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.912 -2.036 0.250 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.632 -0.841 0.427 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -1.060 0.414 0.516 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.080 1.275 0.982 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.213 0.602 1.152 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 0.386 0.651 0.279 0.00 0.00 +0.085 C ATOM 7 C LIG 1 1.172 -0.617 0.646 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.000 -0.606 0.564 0.00 0.00 -0.216 N ATOM 9 C LIG 1 0.495 -1.945 0.216 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.213 -2.921 -0.040 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.502 1.139 -1.161 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.205 0.335 -2.277 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.342 0.835 -3.575 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.781 2.137 -3.768 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.915 2.610 -5.014 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.090 2.951 -2.689 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.954 2.454 -1.391 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.126 -1.321 0.084 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.349 -1.217 0.762 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.473 -1.891 0.281 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.387 -2.647 -0.887 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.183 -2.715 -1.588 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.056 -2.044 -1.111 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 -1.906 2.608 1.268 0.00 0.00 -0.267 N ATOM 25 H LIG 1 -0.989 3.002 1.109 0.00 0.00 +0.156 HD ATOM 26 C LIG 1 -2.806 3.538 1.710 0.00 0.00 +0.236 C ATOM 27 O LIG 1 -2.362 4.679 1.890 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.260 3.165 2.004 0.00 0.00 +0.163 C ATOM 29 CL LIG 1 -5.294 4.630 1.868 0.00 0.00 -0.112 Cl ATOM 30 C LIG 1 -4.403 2.588 3.404 0.00 0.00 +0.034 C ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 31 ATOM 31 N LIG 1 2.561 -0.624 0.178 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.893 -1.513 -0.187 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.473 0.302 0.625 0.00 0.00 +0.245 C ATOM 34 O LIG 1 3.169 1.226 1.371 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 4.883 0.121 0.182 0.00 0.00 +0.037 A ATOM 36 C LIG 1 5.905 0.663 0.973 0.00 0.00 +0.025 A ATOM 37 C LIG 1 7.251 0.530 0.597 0.00 0.00 +0.056 A ATOM 38 C LIG 1 7.558 -0.161 -0.585 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.543 -0.688 -1.385 0.00 0.00 +0.001 A ATOM 40 C LIG 1 5.206 -0.544 -1.007 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 8.345 1.092 1.472 0.00 0.00 +0.417 C ATOM 42 F LIG 1 8.014 2.284 2.039 0.00 0.00 -0.166 F ATOM 43 F LIG 1 9.510 1.311 0.800 0.00 0.00 -0.166 F ATOM 44 F LIG 1 8.659 0.259 2.502 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -1.351 -4.191 -0.963 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.471 -3.389 0.329 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8