REMARK Name = BDB010604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.030 -0.239 0.361 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.319 -1.571 0.369 0.00 0.00 +0.115 A ATOM 3 C LIG 1 0.065 -2.002 1.629 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.148 -3.240 2.105 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -0.782 -4.027 1.223 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -1.173 -3.716 -0.029 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 0.712 -1.028 2.325 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.926 -2.472 -0.498 0.00 0.00 +0.102 A ATOM 9 C LIG 1 0.740 0.009 1.522 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.069 -5.399 1.697 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.689 -5.761 2.933 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.212 -5.196 3.616 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.069 -7.035 3.100 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.895 -7.708 4.102 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.688 -7.457 1.950 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.667 -6.344 1.047 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.287 -2.215 -1.881 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.322 -1.951 -2.863 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.715 -1.700 -4.174 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.453 -1.341 -5.378 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -2.066 -1.732 -4.478 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.031 -2.001 -3.567 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.617 -2.255 -2.301 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 1.354 1.206 1.732 0.00 0.00 -0.289 N ATOM 25 C LIG 1 2.833 1.251 1.465 0.00 0.00 +0.132 C ATOM 26 C LIG 1 3.631 0.637 2.645 0.00 0.00 +0.187 C ATOM 27 O LIG 1 3.346 1.337 3.870 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 1.948 1.226 4.184 0.00 0.00 +0.179 C ATOM 29 C LIG 1 1.070 1.811 3.064 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 3.195 0.706 0.086 0.00 0.00 -0.025 A ATOM 31 C LIG 1 3.504 -0.649 -0.130 0.00 0.00 +0.008 A ATOM 32 C LIG 1 3.787 -1.120 -1.414 0.00 0.00 +0.038 A ATOM 33 C LIG 1 3.760 -0.242 -2.489 0.00 0.00 +0.123 A ATOM 34 F LIG 1 4.020 -0.699 -3.720 0.00 0.00 -0.205 F ATOM 35 C LIG 1 3.456 1.100 -2.306 0.00 0.00 +0.038 A ATOM 36 C LIG 1 3.174 1.574 -1.023 0.00 0.00 +0.008 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 37 ATOM 37 C LIG 1 -0.309 0.759 -0.641 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -3.433 4.602 -0.761 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -1.965 4.168 -0.714 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -1.580 3.345 -1.951 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.152 1.928 -1.929 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.800 1.160 -0.645 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -2.203 1.982 0.592 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.645 3.405 0.580 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6