REMARK Name = BDB005740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.594 0.566 -0.558 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.510 -0.437 -0.273 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.554 0.243 0.351 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -3.679 -0.435 0.812 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -3.670 -1.799 0.606 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.670 -2.487 -0.002 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.300 1.581 0.420 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.575 -1.824 -0.461 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.123 1.776 -0.127 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.807 -2.619 1.056 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.785 -3.941 0.843 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.055 -4.468 0.392 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.925 -4.433 1.342 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.268 -5.604 1.334 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.652 -3.392 1.869 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.874 -2.207 1.657 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.580 -2.652 -1.117 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.514 -2.764 -2.512 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.446 -3.586 -3.096 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.557 -3.716 -4.803 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.310 -4.286 -2.270 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.271 -4.220 -0.918 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.318 -3.422 -0.378 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.447 2.939 -0.272 0.00 0.00 -0.283 N ATOM 25 H LIG 1 0.510 2.954 -0.611 0.00 0.00 +0.155 HD BRANCH 24 26 ATOM 26 C LIG 1 -0.839 4.242 0.119 0.00 0.00 +0.069 A ATOM 27 C LIG 1 0.092 5.285 -0.037 0.00 0.00 +0.144 A ATOM 28 F LIG 1 1.306 5.002 -0.539 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -0.197 6.602 0.312 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -1.449 6.910 0.833 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -2.395 5.898 0.995 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.092 4.576 0.640 0.00 0.00 +0.026 A ENDBRANCH 24 26 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 0.684 0.398 -1.232 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 4.183 -1.874 1.420 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.386 -0.414 1.000 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.343 0.512 1.650 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.265 1.026 0.689 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.834 -0.051 -0.312 0.00 0.00 +0.009 C ATOM 39 C LIG 1 3.032 -0.511 -1.169 0.00 0.00 +0.005 C ATOM 40 C LIG 1 4.396 -0.266 -0.522 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 6