REMARK Name = BDB005734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.159 1.301 -0.114 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.532 0.112 0.222 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.454 -0.913 0.057 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.513 -0.290 -0.600 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.611 -1.024 -1.040 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.564 -2.375 -0.765 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.560 -3.001 -0.096 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.495 -2.282 0.351 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.303 1.055 -0.707 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.670 -3.250 -1.190 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.626 -4.554 -0.887 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.903 -5.032 -0.377 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.742 -5.104 -1.382 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.061 -6.279 -1.302 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.474 -4.118 -2.000 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.726 -2.904 -1.847 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.527 -3.015 1.152 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.237 -2.661 2.478 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.701 -3.391 3.202 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.083 -2.955 4.817 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.321 -4.467 2.588 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.062 -4.853 1.317 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.138 -4.129 0.639 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 -0.150 4.471 1.375 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -0.193 2.938 1.423 0.00 0.00 +0.140 C ATOM 26 N LIG 1 -0.601 2.528 0.069 0.00 0.00 -0.293 N ATOM 27 C LIG 1 -1.268 3.678 -0.599 0.00 0.00 +0.109 C ATOM 28 C LIG 1 -1.328 4.780 0.466 0.00 0.00 +0.058 C BRANCH 24 30 ATOM 29 C LIG 1 -0.137 6.427 2.718 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -0.292 5.014 2.683 0.00 0.00 -0.378 OA ENDBRANCH 24 30 BRANCH 27 31 ATOM 31 C LIG 1 -0.465 4.100 -1.831 0.00 0.00 +0.235 C ATOM 32 F LIG 1 -1.019 5.216 -2.378 0.00 0.00 -0.247 F ENDBRANCH 27 31 ENDBRANCH 1 26 BRANCH 2 33 ATOM 33 C LIG 1 0.881 -0.048 0.530 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.870 0.509 -0.523 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.714 -0.148 -1.906 0.00 0.00 +0.005 C ATOM 36 C LIG 1 2.215 -1.591 -1.947 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.654 -1.746 -1.435 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.671 -1.219 -2.451 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.830 -1.077 -0.064 0.00 0.00 +0.003 C ATOM 40 C LIG 1 3.321 0.365 -0.029 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7