REMARK Name = BDB012072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.442 0.791 -0.627 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.861 -0.386 0.282 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.405 -0.218 0.452 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.770 -0.102 1.932 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.630 -1.138 2.288 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.120 -1.298 3.567 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.720 -0.361 4.519 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.861 0.699 4.183 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.297 -0.500 6.136 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.904 -1.924 1.184 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.513 -2.729 1.172 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.380 0.836 2.877 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.261 -1.454 0.048 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.376 -1.955 -1.060 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.769 1.074 -0.326 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.488 1.791 -0.340 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.465 2.572 -0.996 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.385 -1.766 -0.140 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.013 -2.683 0.848 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.039 -2.312 2.137 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.462 -3.961 0.516 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.964 -5.062 1.740 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.511 -4.355 -0.819 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.107 -3.466 -1.814 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.340 -2.184 -1.479 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.967 0.455 -0.267 0.00 0.00 -0.281 N ATOM 27 H LIG 1 1.746 -0.517 -0.455 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 0.956 1.395 -0.319 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.123 2.609 -0.209 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.156 -0.500 0.009 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.338 0.651 0.016 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.902 1.896 0.300 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.268 2.006 0.579 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.078 0.867 0.585 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.520 -0.385 0.289 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.536 0.932 0.874 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.297 0.036 0.532 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 7.996 2.013 1.573 0.00 0.00 -0.325 N ATOM 39 H LIG 1 7.384 2.620 2.099 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.966 1.972 1.862 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 4.292 -2.869 -0.247 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.509 -1.680 -0.285 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.347 0.869 -1.748 0.00 0.00 +0.029 C BRANCH 43 44 ATOM 44 C LIG 1 -3.587 2.149 -2.542 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -2.485 2.666 -3.450 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.687 2.000 -4.051 0.00 0.00 +0.010 C BRANCH 44 47 ATOM 47 C LIG 1 -4.508 3.154 -1.891 0.00 0.00 +0.220 C ATOM 48 F LIG 1 -3.811 3.828 -0.939 0.00 0.00 -0.248 F ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 8