REMARK Name = BDB036749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.610 -0.081 -0.975 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.829 0.427 -0.727 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -0.944 1.843 -0.964 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.099 2.622 -0.099 0.00 0.00 +0.175 C ATOM 5 C LIG 1 1.362 2.309 -0.437 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.609 0.808 -0.207 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.997 0.447 -0.455 0.00 0.00 -0.243 N ATOM 8 N LIG 1 3.469 0.292 -1.704 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 4.741 -0.067 -1.608 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 5.073 -0.137 -0.279 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.966 0.188 0.474 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 6.394 -0.505 0.200 0.00 0.00 +0.006 A ATOM 13 C LIG 1 7.423 -0.735 -0.725 0.00 0.00 +0.050 A ATOM 14 C LIG 1 8.698 -1.090 -0.289 0.00 0.00 +0.142 A ATOM 15 F LIG 1 9.655 -1.302 -1.205 0.00 0.00 -0.204 F ATOM 16 C LIG 1 8.974 -1.222 1.068 0.00 0.00 +0.076 A ATOM 17 CL LIG 1 10.547 -1.659 1.611 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 7.964 -0.997 2.001 0.00 0.00 +0.023 A ATOM 19 C LIG 1 6.680 -0.640 1.569 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 20 ATOM 20 C LIG 1 -1.783 -0.255 -1.732 0.00 0.00 +0.251 C ATOM 21 N LIG 1 -2.993 -0.790 -1.247 0.00 0.00 -0.272 N ATOM 22 C LIG 1 -3.760 -1.543 -2.239 0.00 0.00 +0.138 C ATOM 23 O LIG 1 -1.512 -0.256 -2.939 0.00 0.00 -0.272 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.088 -1.303 0.077 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -3.959 -0.747 1.051 0.00 0.00 -0.021 A ATOM 26 C LIG 1 -3.973 -1.391 2.312 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -3.178 -2.507 2.598 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.343 -3.025 1.624 0.00 0.00 +0.043 A ATOM 29 CL LIG 1 -1.367 -4.397 1.964 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -2.301 -2.436 0.369 0.00 0.00 +0.043 A BRANCH 25 31 ATOM 31 C LIG 1 -4.865 0.493 0.819 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -5.597 0.975 2.103 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -4.047 1.707 0.336 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -5.973 0.180 -0.207 0.00 0.00 +0.015 C ENDBRANCH 25 31 ENDBRANCH 21 24 ENDBRANCH 2 20 BRANCH 1 36 ATOM 35 C LIG 1 1.150 -2.364 -1.417 0.00 0.00 +0.194 C ATOM 36 O LIG 1 0.695 -1.421 -0.448 0.00 0.00 -0.374 OA ENDBRANCH 1 36 BRANCH 5 37 ATOM 37 O LIG 1 1.622 2.706 -1.786 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 0.941 2.322 -2.372 0.00 0.00 +0.210 HD ENDBRANCH 5 37 BRANCH 4 39 ATOM 39 C LIG 1 -0.434 4.101 -0.323 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 -1.783 4.345 0.077 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -2.332 3.778 -0.498 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 9