REMARK Name = BDB049309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.388 -1.501 0.261 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.035 -0.391 1.115 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.003 0.345 0.130 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -1.550 1.806 -0.023 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.577 2.659 0.374 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -2.460 4.034 0.364 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.246 4.563 -0.068 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.192 3.727 -0.471 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -1.034 6.272 -0.114 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.679 1.925 0.768 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.547 2.303 1.115 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -0.339 2.336 -0.447 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.453 0.562 0.668 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -4.279 -0.285 0.970 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.963 -0.504 -1.194 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.143 0.336 -2.490 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.517 -0.518 -3.701 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.870 -1.203 -3.507 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.200 -1.466 -2.037 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.933 -1.735 -1.226 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.570 -1.042 -1.152 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.475 -1.844 -1.780 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.610 -0.805 2.460 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.643 0.146 3.496 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.165 1.379 3.258 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.164 -0.160 4.753 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.193 1.026 6.003 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -2.671 -1.432 5.004 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.660 -2.387 3.989 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.138 -2.077 2.727 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 1.914 -0.940 -0.277 0.00 0.00 -0.284 N ATOM 32 H LIG 1 1.398 -0.513 -1.043 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.110 -1.659 0.588 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.477 -2.327 1.548 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 6.101 -0.402 -0.349 0.00 0.00 -0.037 A ATOM 36 C LIG 1 5.520 -1.162 0.672 0.00 0.00 +0.006 A ATOM 37 C LIG 1 4.135 -1.355 0.716 0.00 0.00 +0.023 A ATOM 38 C LIG 1 3.310 -0.796 -0.259 0.00 0.00 +0.033 A ATOM 39 C LIG 1 3.890 -0.034 -1.279 0.00 0.00 +0.023 A ATOM 40 C LIG 1 5.273 0.163 -1.326 0.00 0.00 +0.006 A BRANCH 35 41 ATOM 41 C LIG 1 7.591 -0.158 -0.367 0.00 0.00 +0.155 C BRANCH 41 43 ATOM 42 O LIG 1 9.276 1.348 0.444 0.00 0.00 -0.251 OA ATOM 43 C LIG 1 8.087 1.055 0.395 0.00 0.00 +0.309 C BRANCH 43 44 ATOM 44 O LIG 1 7.160 1.810 1.020 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 6.241 1.493 0.940 0.00 0.00 +0.295 HD ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 6