REMARK Name = BDB040917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.652 -1.333 -0.590 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.290 -0.229 0.009 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.630 0.898 0.460 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.639 1.857 0.692 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.850 1.360 0.419 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.489 3.272 1.112 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.149 0.982 0.560 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.440 -0.444 0.521 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.646 0.030 0.204 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.240 -1.323 -0.559 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.451 -2.022 -1.309 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.329 1.919 -0.545 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.014 1.742 -1.906 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.507 2.620 -2.873 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.323 3.676 -2.492 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.796 4.516 -3.423 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.659 3.871 -1.161 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.167 2.996 -0.192 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.745 -0.861 0.338 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.552 -2.184 0.749 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.647 -3.039 0.894 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.938 -2.572 0.649 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.139 -1.244 0.275 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -6.048 -0.385 0.130 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.891 -0.486 0.322 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.215 -1.076 -0.439 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.765 0.002 1.261 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.393 0.521 2.308 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.215 -0.140 0.961 0.00 0.00 +0.040 A ATOM 30 C LIG 1 4.695 -0.198 -0.350 0.00 0.00 +0.051 A ATOM 31 C LIG 1 6.063 -0.312 -0.566 0.00 0.00 +0.124 A ATOM 32 F LIG 1 6.526 -0.361 -1.822 0.00 0.00 -0.205 F ATOM 33 C LIG 1 6.963 -0.368 0.494 0.00 0.00 +0.041 A ATOM 34 C LIG 1 6.495 -0.310 1.812 0.00 0.00 -0.047 A ATOM 35 C LIG 1 7.456 -0.323 2.963 0.00 0.00 +0.044 C ATOM 36 C LIG 1 5.117 -0.179 2.036 0.00 0.00 +0.016 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 38 ATOM 37 C LIG 1 -2.140 -3.660 -1.385 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -2.284 -2.162 -1.625 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 5