REMARK Name = BDB034523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.257 0.609 0.179 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.780 0.390 -1.105 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.270 0.728 -2.164 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.512 -0.334 -0.967 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.225 -0.451 0.389 0.00 0.00 -0.015 A ATOM 6 C LIG 1 2.071 -1.093 0.801 0.00 0.00 +0.051 A ATOM 7 C LIG 1 1.202 -1.613 -0.171 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.515 -1.492 -1.538 0.00 0.00 +0.046 A ATOM 9 C LIG 1 2.683 -0.840 -1.949 0.00 0.00 +0.017 A ATOM 10 C LIG 1 4.290 0.211 1.194 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 9.157 4.492 -0.076 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.337 3.585 0.025 0.00 0.00 +0.219 C ATOM 13 N LIG 1 6.994 3.853 0.114 0.00 0.00 -0.255 N ATOM 14 H LIG 1 6.732 4.827 0.057 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 5.969 2.969 0.365 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.829 3.383 0.567 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.373 1.492 0.501 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.638 1.205 -0.306 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.750 2.137 0.150 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 O LIG 1 0.094 -2.226 0.348 0.00 0.00 -0.487 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.015 -2.538 -0.520 0.00 0.00 +0.190 C ATOM 22 C LIG 1 -2.321 -2.420 0.345 0.00 0.00 +0.097 C ATOM 23 C LIG 1 -3.327 -3.533 -0.004 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -2.745 -4.929 0.217 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -1.253 -5.025 -0.088 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -0.811 -3.958 -1.082 0.00 0.00 +0.046 C BRANCH 22 27 ATOM 27 N LIG 1 -3.059 -1.140 0.374 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -2.220 0.048 0.609 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -3.107 0.805 -0.418 0.00 0.00 +0.020 C ATOM 30 C LIG 1 -3.476 -0.614 -0.936 0.00 0.00 +0.090 C BRANCH 29 31 ATOM 31 C LIG 1 -4.201 1.754 0.105 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -5.161 1.110 1.112 0.00 0.00 +0.079 C ATOM 33 C LIG 1 -6.145 2.135 1.667 0.00 0.00 +0.249 C ATOM 34 F LIG 1 -5.631 2.696 2.794 0.00 0.00 -0.206 F ATOM 35 F LIG 1 -7.276 1.485 2.053 0.00 0.00 -0.206 F ATOM 36 C LIG 1 -6.509 3.252 0.698 0.00 0.00 +0.075 C ATOM 37 C LIG 1 -6.409 2.781 -0.746 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -4.983 2.337 -1.093 0.00 0.00 +0.004 C ENDBRANCH 29 31 ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 5