REMARK Name = BDB030836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.474 -3.935 2.555 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.265 -2.985 1.786 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.654 -2.212 0.763 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.417 -1.273 0.054 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.746 -0.426 -0.862 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.369 -0.524 -1.122 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.340 -1.524 -0.467 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.888 -1.167 0.293 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.617 -0.372 -0.593 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -4.158 -0.198 -1.480 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.520 0.701 -0.206 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.492 0.287 0.898 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.751 -1.210 0.891 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.778 -1.909 1.658 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.439 -1.881 1.305 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.286 -2.345 0.474 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.589 -2.796 2.150 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -4.097 -3.371 3.116 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -6.267 1.112 -1.453 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.770 2.525 -1.620 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -5.623 2.036 -2.461 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.213 0.325 -2.083 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.415 1.048 -2.419 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.560 0.755 -2.215 0.00 0.00 +0.147 A ATOM 25 C LIG 1 1.937 1.443 -3.359 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 0.840 1.857 -4.617 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.258 1.804 -3.437 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.162 1.529 -2.478 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 3.737 0.864 -1.393 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.461 0.468 -1.250 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.657 0.557 -0.397 0.00 0.00 -0.299 N ATOM 32 C LIG 1 5.872 1.379 -0.393 0.00 0.00 +0.119 C ATOM 33 C LIG 1 6.621 1.272 0.937 0.00 0.00 +0.101 C ATOM 34 C LIG 1 6.594 -0.163 1.419 0.00 0.00 +0.257 C ATOM 35 F LIG 1 7.312 -0.942 0.564 0.00 0.00 -0.205 F ATOM 36 F LIG 1 7.239 -0.249 2.616 0.00 0.00 -0.205 F ATOM 37 C LIG 1 5.203 -0.749 1.582 0.00 0.00 +0.095 C ATOM 38 C LIG 1 4.139 0.078 0.872 0.00 0.00 +0.114 C BRANCH 33 39 ATOM 39 C LIG 1 8.058 1.766 0.803 0.00 0.00 +0.166 C BRANCH 39 40 ATOM 40 O LIG 1 8.054 3.141 0.434 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 8.984 3.424 0.378 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 6