REMARK Name = BDB005910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.622 -2.943 -0.028 0.00 0.00 +0.112 A ATOM 2 N LIG 1 3.150 -1.746 0.319 0.00 0.00 -0.241 NA ATOM 3 C LIG 1 2.355 -0.699 0.662 0.00 0.00 +0.099 A ATOM 4 C LIG 1 0.970 -0.889 0.621 0.00 0.00 +0.097 A ATOM 5 C LIG 1 0.436 -2.127 0.267 0.00 0.00 +0.095 A ATOM 6 N LIG 1 -0.930 -2.110 0.295 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 -1.268 -0.899 0.663 0.00 0.00 +0.200 A ATOM 8 N LIG 1 -0.151 -0.096 0.810 0.00 0.00 -0.306 N ATOM 9 C LIG 1 1.265 -3.198 -0.066 0.00 0.00 +0.061 A ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -2.528 -0.416 0.832 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -3.563 -1.057 -0.010 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.953 -0.621 0.473 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -5.853 -1.085 -0.658 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -5.021 -0.834 -1.923 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -5.286 -1.181 1.740 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -4.120 -1.308 2.582 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -3.578 -0.586 -1.457 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -2.985 -0.307 2.254 0.00 0.00 +0.136 C ENDBRANCH 7 10 BRANCH 1 23 ATOM 19 O LIG 1 4.443 -7.153 -1.042 0.00 0.00 -0.221 OA ATOM 20 C LIG 1 4.378 -5.952 -0.835 0.00 0.00 +0.440 A ATOM 21 O LIG 1 5.431 -5.077 -0.846 0.00 0.00 -0.295 OA ATOM 22 N LIG 1 4.884 -3.794 -0.531 0.00 0.00 -0.053 NA ATOM 23 C LIG 1 3.615 -3.990 -0.374 0.00 0.00 +0.201 A ATOM 24 N LIG 1 3.256 -5.272 -0.555 0.00 0.00 -0.270 N ATOM 25 H LIG 1 2.364 -5.723 -0.468 0.00 0.00 +0.174 HD ENDBRANCH 1 23 BRANCH 3 26 ATOM 26 C LIG 1 3.049 0.522 1.030 0.00 0.00 +0.022 A ATOM 27 C LIG 1 3.830 1.220 0.099 0.00 0.00 +0.033 A ATOM 28 C LIG 1 4.486 2.387 0.479 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 5.421 3.271 -0.655 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 4.348 2.826 1.786 0.00 0.00 +0.130 A ATOM 31 N LIG 1 3.616 2.176 2.724 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 3.013 1.029 2.328 0.00 0.00 +0.120 A ENDBRANCH 3 26 BRANCH 8 33 ATOM 33 C LIG 1 -0.200 1.344 1.040 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 C LIG 1 0.276 2.173 -0.131 0.00 0.00 -0.025 A ATOM 35 C LIG 1 0.953 3.377 0.116 0.00 0.00 +0.044 A ATOM 36 C LIG 1 1.383 4.177 -0.941 0.00 0.00 +0.135 A ATOM 37 F LIG 1 2.041 5.310 -0.661 0.00 0.00 -0.205 F ATOM 38 C LIG 1 1.141 3.821 -2.263 0.00 0.00 +0.090 A ATOM 39 C LIG 1 0.437 2.636 -2.518 0.00 0.00 +0.015 A ATOM 40 C LIG 1 0.000 1.827 -1.463 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 1.625 4.716 -3.363 0.00 0.00 +0.420 C ATOM 42 F LIG 1 1.066 5.957 -3.320 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.337 4.232 -4.606 0.00 0.00 -0.166 F ATOM 44 F LIG 1 2.972 4.901 -3.348 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 6