REMARK Name = BDB007338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.911 -1.092 -0.025 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.137 0.298 -0.633 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.592 0.640 -0.198 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.771 1.643 0.933 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.508 2.735 0.472 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.835 3.809 1.270 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.396 3.772 2.593 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.658 2.683 3.084 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.769 5.084 3.643 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.830 2.560 -0.862 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.337 3.216 -1.440 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.344 1.603 2.252 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -4.305 1.377 -1.366 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -4.382 1.032 -2.535 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -4.227 -0.734 0.184 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -3.236 -1.721 -0.262 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -3.280 -2.592 0.271 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.103 1.387 -0.398 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.277 1.449 0.734 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.389 0.516 1.692 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.658 2.474 0.896 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.649 2.541 2.301 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.793 3.458 -0.081 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.016 3.416 -1.216 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.955 2.393 -1.372 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 0.176 -1.381 -1.358 0.00 0.00 -0.314 N ATOM 27 H LIG 1 -0.006 -0.467 -1.744 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -0.816 -2.001 -0.630 0.00 0.00 +0.231 C ATOM 29 O LIG 1 -0.802 -3.214 -0.405 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 1.235 -2.138 -1.996 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 2.510 -1.309 -2.131 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 3.184 -1.082 -0.768 0.00 0.00 +0.086 C BRANCH 32 36 ATOM 33 N LIG 1 7.151 -0.292 0.396 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 6.175 0.806 0.556 0.00 0.00 +0.100 C ATOM 35 C LIG 1 4.713 0.315 0.477 0.00 0.00 +0.100 C ATOM 36 N LIG 1 4.354 -0.197 -0.865 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 5.525 -0.833 -1.504 0.00 0.00 +0.100 C ATOM 38 C LIG 1 6.629 -1.319 -0.534 0.00 0.00 +0.100 C BRANCH 33 40 ATOM 39 C LIG 1 8.972 1.371 0.911 0.00 0.00 +0.024 C ATOM 40 C LIG 1 8.517 0.166 0.068 0.00 0.00 +0.051 C ATOM 41 C LIG 1 9.536 -0.966 0.302 0.00 0.00 +0.024 C ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -5.639 -0.996 -0.380 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -6.479 -2.161 0.227 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -6.700 -1.958 1.735 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -5.845 -3.538 -0.008 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -7.861 -2.148 -0.465 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9