REMARK Name = BDB018007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.311 0.441 -0.748 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.543 -0.394 -1.570 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.960 -1.391 -2.162 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.044 -0.113 -1.622 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.665 -0.802 -0.443 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.937 0.046 -0.284 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.645 -0.144 1.038 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.935 -0.631 0.809 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.816 -0.911 1.831 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.368 -0.684 3.133 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.077 -0.188 3.386 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.420 -1.012 4.457 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.169 -0.759 -0.552 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.032 -1.070 -0.975 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.203 0.090 2.330 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.437 1.438 -0.493 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.064 -0.365 -1.301 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.015 -0.336 -2.522 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.396 1.362 -1.551 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.785 2.281 -1.257 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.703 1.661 -0.219 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.863 -2.308 -0.537 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.741 -3.086 0.627 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.433 -2.481 1.786 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.931 -4.468 0.604 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.782 -5.398 2.046 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.247 -5.107 -0.591 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.371 -4.356 -1.759 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.182 -2.970 -1.732 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.319 -0.472 0.413 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.808 -0.980 -0.781 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.493 -0.681 -1.162 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.666 0.134 -0.373 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.214 0.653 0.814 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.527 0.359 1.203 0.00 0.00 +0.017 A BRANCH 30 37 ATOM 36 O LIG 1 8.421 0.064 1.378 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.700 -0.766 0.854 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.056 -2.052 0.656 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.325 -2.639 0.386 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -2.515 2.400 -0.779 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.064 3.813 -0.558 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.688 4.299 0.822 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.951 4.792 0.174 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6