REMARK Name = BDB030998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.958 -0.737 -0.544 0.00 0.00 +0.045 A ATOM 2 C LIG 1 -3.452 -1.200 0.701 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -2.110 -0.861 1.002 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -1.311 -0.066 0.179 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.041 0.074 0.818 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.083 -0.653 1.987 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.853 0.413 -1.026 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -1.331 -1.203 2.090 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -1.648 -1.789 2.850 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -3.162 0.068 -1.373 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.139 0.799 0.390 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.252 2.163 0.521 0.00 0.00 +0.099 A ATOM 13 C LIG 1 2.437 2.679 0.053 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.423 1.935 -0.484 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.219 0.616 -0.565 0.00 0.00 +0.216 A ATOM 16 N LIG 1 2.107 0.016 -0.138 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.205 3.034 1.107 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.639 4.315 1.301 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.233 2.623 2.328 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.896 3.151 0.317 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 4.176 -0.217 -1.114 0.00 0.00 -0.309 N ATOM 22 H LIG 1 3.932 -1.164 -0.843 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 5.573 0.154 -0.918 0.00 0.00 +0.087 C ATOM 24 C LIG 1 6.462 -0.671 -1.891 0.00 0.00 +0.103 C ATOM 25 N LIG 1 7.865 -0.839 -1.480 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 8.457 -0.881 -2.309 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 8.303 0.230 -0.592 0.00 0.00 +0.081 C ATOM 28 C LIG 1 7.509 0.208 0.716 0.00 0.00 +0.017 C ATOM 29 C LIG 1 6.021 -0.106 0.525 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -6.163 -0.265 -1.622 0.00 0.00 +0.407 C ATOM 31 N LIG 1 -5.252 -1.127 -1.010 0.00 0.00 -0.240 N ATOM 32 C LIG 1 -5.613 -2.533 -0.956 0.00 0.00 +0.142 C ATOM 33 O LIG 1 -7.206 -0.645 -2.149 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -6.763 1.951 -2.112 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -5.818 1.052 -1.533 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 -4.211 -1.990 1.742 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -4.365 -1.450 3.151 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -5.551 -1.497 2.245 0.00 0.00 +0.009 C ENDBRANCH 2 36 TORSDOF 7