REMARK Name = BDB030712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.652 -0.281 1.097 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.685 0.674 0.699 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.342 0.314 0.570 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.941 -1.007 0.834 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.895 -1.958 1.222 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -3.240 -1.595 1.350 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -8.361 -1.414 1.680 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.944 -0.027 1.481 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -7.050 0.436 2.568 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.609 -0.129 2.523 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -5.006 0.140 1.198 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.827 -0.407 0.090 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.268 0.155 0.175 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.428 -1.363 0.704 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.375 -0.463 0.339 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.550 -1.075 0.301 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.359 -2.386 0.648 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.020 -2.587 0.906 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.430 -3.369 0.711 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.666 -2.850 0.398 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.663 -1.921 -0.011 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.230 -4.542 1.009 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.827 -3.684 0.173 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.115 -3.055 0.704 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.463 -1.688 0.096 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 7.491 -1.684 -1.372 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 7.408 -0.300 -1.891 0.00 0.00 +0.112 C ATOM 28 C LIG 1 7.907 -0.205 -3.340 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.298 -0.532 -3.469 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.760 -1.433 -2.454 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.664 -2.382 -1.942 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.188 1.971 0.463 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.194 2.010 0.618 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.514 3.082 0.024 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.333 3.177 -0.270 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.352 4.293 -0.101 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -3.318 5.087 -1.251 0.00 0.00 +0.157 A ATOM 38 N LIG 1 -4.076 6.227 -1.349 0.00 0.00 -0.230 NA ATOM 39 C LIG 1 -4.851 6.566 -0.299 0.00 0.00 +0.130 A ATOM 40 CL LIG 1 -5.759 8.002 -0.510 0.00 0.00 -0.062 Cl ATOM 41 C LIG 1 -4.936 5.835 0.871 0.00 0.00 +0.041 A ATOM 42 C LIG 1 -4.170 4.678 0.972 0.00 0.00 +0.018 A BRANCH 37 43 ATOM 43 C LIG 1 -2.464 4.694 -2.450 0.00 0.00 +0.435 C ATOM 44 F LIG 1 -2.552 3.369 -2.764 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -2.842 5.340 -3.596 0.00 0.00 -0.164 F ATOM 46 F LIG 1 -1.143 4.983 -2.301 0.00 0.00 -0.164 F ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10