REMARK Name = BDB010609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.136 0.394 -0.787 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.503 1.713 -0.614 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.876 1.651 -0.410 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.659 2.717 -0.184 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 1.980 3.864 -0.165 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.652 4.044 -0.354 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 2.340 0.375 -0.494 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.117 2.957 -0.595 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.290 -0.370 -0.724 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.752 5.104 0.075 0.00 0.00 +0.220 A ATOM 11 N LIG 1 2.104 6.281 0.112 0.00 0.00 -0.269 N ATOM 12 H LIG 1 1.118 6.438 -0.015 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 3.026 7.228 0.329 0.00 0.00 +0.440 A ATOM 14 O LIG 1 2.815 8.427 0.413 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.254 6.621 0.436 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.029 5.216 0.260 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.529 3.213 -0.827 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.402 3.415 0.252 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -3.757 3.658 0.027 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -4.817 3.872 1.364 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.258 3.724 -1.271 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.397 3.552 -2.353 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.040 3.302 -2.132 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 1.263 -1.709 -0.921 0.00 0.00 -0.288 N ATOM 25 C LIG 1 1.567 -2.607 0.223 0.00 0.00 +0.150 C ATOM 26 C LIG 1 1.009 -4.032 -0.098 0.00 0.00 +0.188 C ATOM 27 O LIG 1 1.016 -4.426 -1.488 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 1.981 -3.703 -2.248 0.00 0.00 +0.179 C ATOM 29 C LIG 1 1.663 -2.201 -2.251 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 3.009 -2.696 0.732 0.00 0.00 +0.064 A ATOM 31 N LIG 1 3.167 -3.409 1.886 0.00 0.00 -0.258 NA ATOM 32 C LIG 1 4.409 -3.524 2.406 0.00 0.00 +0.111 A ATOM 33 C LIG 1 5.535 -2.966 1.833 0.00 0.00 +0.020 A ATOM 34 C LIG 1 5.374 -2.233 0.666 0.00 0.00 +0.003 A ATOM 35 C LIG 1 4.103 -2.097 0.109 0.00 0.00 +0.025 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 -1.194 -0.136 -1.030 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 -3.013 -3.401 2.226 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.536 -1.960 2.223 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -4.189 -1.605 0.882 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.192 -1.482 -0.273 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.819 -0.916 0.143 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -1.939 -0.096 1.432 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.429 -0.958 2.600 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6