REMARK Name = BDB041358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.614 0.742 0.447 0.00 0.00 -0.324 N ATOM 2 C LIG 1 1.458 0.465 1.317 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.137 0.547 0.516 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.117 1.865 -0.113 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 1.152 2.529 -0.483 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.358 1.591 -0.729 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.380 -0.913 1.139 0.00 0.00 +0.129 A ATOM 8 N LIG 1 6.108 -0.478 -0.114 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 4.875 0.051 -0.301 0.00 0.00 +0.235 A ATOM 10 F LIG 1 4.621 0.446 -1.562 0.00 0.00 -0.182 F ATOM 11 C LIG 1 3.864 0.185 0.678 0.00 0.00 +0.085 A ATOM 12 C LIG 1 4.223 -0.290 1.949 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.482 -0.843 2.190 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 9.846 -2.107 0.217 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.553 -1.479 0.242 0.00 0.00 -0.313 N ATOM 16 H LIG 1 8.121 -1.159 -0.622 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.742 -1.501 1.356 0.00 0.00 +0.262 C ATOM 18 O LIG 1 8.072 -1.964 2.442 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.013 1.737 -1.276 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.408 1.288 -0.908 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.969 0.149 -1.487 0.00 0.00 +0.132 A ATOM 22 F LIG 1 -2.250 -0.562 -2.369 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.267 -0.282 -1.174 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -4.790 -1.524 -1.844 0.00 0.00 +0.118 C ATOM 25 C LIG 1 -6.190 -1.946 -1.472 0.00 0.00 +0.170 C ATOM 26 C LIG 1 -6.960 -1.145 -0.500 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -6.402 -0.005 0.077 0.00 0.00 +0.082 A ATOM 28 N LIG 1 -7.092 0.751 0.977 0.00 0.00 -0.251 NA ATOM 29 C LIG 1 -8.349 0.357 1.298 0.00 0.00 +0.149 A ATOM 30 C LIG 1 -8.958 -0.761 0.763 0.00 0.00 +0.142 A ATOM 31 F LIG 1 -10.202 -1.098 1.121 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -8.259 -1.530 -0.151 0.00 0.00 +0.053 A ATOM 33 O LIG 1 -6.707 -2.948 -1.964 0.00 0.00 -0.292 OA ATOM 34 C LIG 1 -5.043 0.443 -0.255 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.476 1.595 0.323 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -3.181 2.014 0.002 0.00 0.00 +0.008 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4