REMARK Name = BDB030805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.153 1.357 -0.326 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.542 1.168 -0.345 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.187 0.417 -1.350 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.652 0.223 -1.327 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -4.364 0.844 -0.291 0.00 0.00 -0.337 N ATOM 6 H LIG 1 -5.015 1.504 -0.725 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -5.144 0.025 0.648 0.00 0.00 +0.077 C ATOM 8 C LIG 1 -6.401 -0.543 -0.023 0.00 0.00 +0.063 C ATOM 9 C LIG 1 -6.072 -1.452 -1.205 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -5.613 -0.701 -2.331 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -4.236 -0.507 -2.296 0.00 0.00 +0.207 A ATOM 12 C LIG 1 -3.438 -1.117 -3.408 0.00 0.00 +0.295 A ATOM 13 N LIG 1 -2.064 -0.903 -3.405 0.00 0.00 -0.308 N ATOM 14 C LIG 1 -1.277 -1.484 -4.481 0.00 0.00 +0.152 C ATOM 15 O LIG 1 -4.014 -1.790 -4.265 0.00 0.00 -0.264 OA ATOM 16 C LIG 1 -1.421 -0.143 -2.384 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -0.035 0.069 -2.386 0.00 0.00 +0.028 A ATOM 18 C LIG 1 0.584 0.815 -1.376 0.00 0.00 +0.025 A ENDROOT BRANCH 7 19 ATOM 19 C LIG 1 -5.397 0.898 1.855 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.649 0.850 2.701 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -6.378 2.047 1.830 0.00 0.00 +0.005 C ENDBRANCH 7 19 BRANCH 1 22 ATOM 22 N LIG 1 0.416 2.150 0.689 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.247 2.394 1.419 0.00 0.00 +0.154 HD BRANCH 22 26 ATOM 24 C LIG 1 3.891 1.259 1.262 0.00 0.00 +0.220 A ATOM 25 N LIG 1 2.634 1.235 0.786 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 1.739 2.156 1.203 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.105 3.141 2.108 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.020 4.338 2.695 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.406 3.106 2.543 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.304 2.186 2.140 0.00 0.00 -0.221 NA BRANCH 24 34 ATOM 31 C LIG 1 5.261 -3.057 1.125 0.00 0.00 +0.009 C ATOM 32 C LIG 1 5.191 -2.032 -0.011 0.00 0.00 +0.006 C ATOM 33 C LIG 1 4.171 -0.917 0.289 0.00 0.00 +0.111 C ATOM 34 N LIG 1 4.798 0.306 0.802 0.00 0.00 -0.297 N ATOM 35 C LIG 1 6.033 0.178 1.565 0.00 0.00 +0.139 C ATOM 36 C LIG 1 7.125 -0.553 0.756 0.00 0.00 +0.132 C ATOM 37 C LIG 1 6.565 -1.447 -0.354 0.00 0.00 +0.037 C BRANCH 36 38 ATOM 38 O LIG 1 7.926 -1.361 1.626 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 8.361 -0.764 2.259 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 24 34 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 5