REMARK Name = BDB030831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.583 -2.472 -1.778 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.992 -1.591 -0.769 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.742 -2.007 0.357 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.172 -1.040 1.407 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -1.821 0.301 1.224 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -1.912 0.615 0.260 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -2.041 1.378 2.202 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -3.532 1.601 2.529 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -3.646 2.511 3.540 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -4.194 2.136 1.464 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -4.251 0.320 2.946 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -3.365 -0.678 3.472 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -2.870 -1.509 2.466 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -3.188 -2.966 2.625 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -2.791 -3.827 1.614 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -3.115 -5.239 1.752 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -3.809 -3.339 3.622 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -2.075 -3.367 0.472 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -1.692 -4.252 -0.549 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.973 -3.806 -1.661 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -1.272 2.587 1.701 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -1.617 3.274 0.398 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -1.793 4.006 1.699 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 0.097 -2.064 -2.944 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.458 -2.845 -3.484 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 1.841 1.080 -2.477 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.120 -0.024 -2.211 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 0.871 -0.902 -3.200 0.00 0.00 +0.147 A ATOM 29 C LIG 1 1.323 -0.661 -4.491 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 1.050 -1.741 -5.802 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 2.027 0.504 -4.684 0.00 0.00 +0.137 A ATOM 32 N LIG 1 2.291 1.389 -3.704 0.00 0.00 -0.221 NA BRANCH 26 37 ATOM 33 C LIG 1 5.714 0.089 -0.433 0.00 0.00 +0.105 C ATOM 34 N LIG 1 4.451 0.677 -0.845 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 4.594 2.064 -1.329 0.00 0.00 +0.106 C ATOM 36 C LIG 1 3.247 2.826 -1.304 0.00 0.00 +0.092 C ATOM 37 N LIG 1 2.091 1.963 -1.424 0.00 0.00 -0.291 N ATOM 38 C LIG 1 2.252 1.568 -0.039 0.00 0.00 +0.092 C ATOM 39 C LIG 1 2.735 3.030 0.147 0.00 0.00 +0.047 C ATOM 40 C LIG 1 3.400 0.554 0.185 0.00 0.00 +0.106 C ENDBRANCH 26 37 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4