REMARK Name = BDB044785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.156 -1.185 -0.842 0.00 0.00 +0.064 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.609 -1.695 -1.059 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -3.640 -1.467 0.023 0.00 0.00 -0.014 A ATOM 4 C LIG 1 -4.686 -0.697 -0.491 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.781 -0.327 0.260 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.821 -0.773 1.580 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.795 -1.576 2.109 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.158 -0.345 2.578 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.449 -0.409 -1.823 0.00 0.00 -0.285 N ATOM 10 H LIG 1 -5.059 0.110 -2.438 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.695 -1.937 1.323 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.259 -0.974 -2.263 0.00 0.00 +0.225 C ATOM 13 O LIG 1 -2.824 -0.902 -3.399 0.00 0.00 -0.275 OA ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -1.063 0.338 -0.683 0.00 0.00 -0.005 A ATOM 15 C LIG 1 -0.445 1.105 -1.685 0.00 0.00 +0.145 A ATOM 16 F LIG 1 0.076 0.486 -2.756 0.00 0.00 -0.204 F ATOM 17 C LIG 1 -0.335 2.491 -1.573 0.00 0.00 +0.076 A ATOM 18 CL LIG 1 0.445 3.414 -2.799 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -0.841 3.141 -0.450 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -1.453 2.398 0.560 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.560 1.009 0.447 0.00 0.00 +0.007 A ENDBRANCH 1 14 BRANCH 1 22 ATOM 22 C LIG 1 -0.385 -1.926 0.289 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 1.145 -1.702 0.137 0.00 0.00 +0.231 C ATOM 24 N LIG 1 1.639 -0.576 0.761 0.00 0.00 -0.311 N ATOM 25 H LIG 1 0.981 0.124 1.081 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.858 -2.498 -0.474 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.029 -0.172 0.608 0.00 0.00 +0.073 C ATOM 28 C LIG 1 3.463 0.689 1.800 0.00 0.00 +0.025 C ATOM 29 C LIG 1 4.902 1.172 1.648 0.00 0.00 +0.033 C ATOM 30 C LIG 1 5.110 1.911 0.327 0.00 0.00 +0.115 C ATOM 31 C LIG 1 4.676 1.061 -0.867 0.00 0.00 +0.033 C ATOM 32 C LIG 1 3.237 0.577 -0.716 0.00 0.00 +0.025 C BRANCH 30 33 ATOM 33 O LIG 1 6.480 2.267 0.194 0.00 0.00 -0.392 OA ATOM 34 H LIG 1 7.001 1.449 0.116 0.00 0.00 +0.210 HD ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 35 ATOM 35 N LIG 1 -0.621 -3.392 0.269 0.00 0.00 -0.319 NA ATOM 36 H LIG 1 -0.185 -3.751 -0.591 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -0.043 -3.814 1.000 0.00 0.00 +0.119 HD ENDBRANCH 22 35 ENDBRANCH 1 22 TORSDOF 7