REMARK Name = BDB025782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.391 -0.904 0.069 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.810 0.377 -0.091 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.577 0.522 -0.201 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.433 -0.595 -0.159 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.834 -1.854 0.002 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.592 -2.961 0.044 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.547 -2.015 0.116 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.890 -0.439 -0.281 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.495 0.432 -1.164 0.00 0.00 +0.124 A ATOM 10 N LIG 1 4.831 0.597 -1.295 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 5.635 -0.136 -0.508 0.00 0.00 +0.218 A ATOM 12 N LIG 1 5.149 -1.013 0.382 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 3.806 -1.145 0.473 0.00 0.00 +0.124 A BRANCH 11 14 ATOM 14 N LIG 1 7.001 -0.000 -0.644 0.00 0.00 -0.295 N ATOM 15 C LIG 1 7.480 1.143 -1.423 0.00 0.00 +0.136 C ATOM 16 C LIG 1 9.016 1.152 -1.431 0.00 0.00 +0.179 C ATOM 17 O LIG 1 9.600 1.251 -0.121 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 8.773 0.698 0.915 0.00 0.00 +0.179 C ATOM 19 C LIG 1 7.871 -0.456 0.445 0.00 0.00 +0.136 C ENDBRANCH 11 14 ENDBRANCH 4 8 BRANCH 1 22 ATOM 20 C LIG 1 -4.198 -2.955 0.350 0.00 0.00 +0.075 C ATOM 21 C LIG 1 -3.468 -2.014 -0.642 0.00 0.00 +0.124 C ATOM 22 N LIG 1 -2.797 -0.992 0.205 0.00 0.00 -0.327 N ATOM 23 C LIG 1 -3.207 -1.206 1.611 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -4.503 -2.006 1.511 0.00 0.00 +0.039 C BRANCH 20 26 ATOM 25 C LIG 1 -5.736 -4.792 0.736 0.00 0.00 +0.104 C ATOM 26 N LIG 1 -5.310 -3.748 -0.200 0.00 0.00 -0.304 NA ATOM 27 C LIG 1 -6.469 -2.965 -0.628 0.00 0.00 +0.104 C ENDBRANCH 20 26 ENDBRANCH 1 22 BRANCH 2 28 ATOM 28 N LIG 1 -1.726 1.448 -0.150 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.684 1.118 -0.056 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.467 2.793 -0.272 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -0.364 3.325 -0.286 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.673 3.665 -0.362 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -2.592 4.965 0.154 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -3.699 5.808 0.084 0.00 0.00 +0.043 A ATOM 35 CL LIG 1 -3.601 7.399 0.731 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -4.886 5.375 -0.502 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -4.955 4.088 -1.029 0.00 0.00 +0.043 A ATOM 38 CL LIG 1 -6.414 3.547 -1.766 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -3.857 3.229 -0.970 0.00 0.00 +0.033 A ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6