REMARK Name = BDB019275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.288 -2.093 -1.182 0.00 0.00 +0.047 C ATOM 2 C LIG 1 4.916 -0.694 -0.782 0.00 0.00 -0.009 A ATOM 3 C LIG 1 3.578 -0.248 -0.804 0.00 0.00 +0.093 A ATOM 4 N LIG 1 2.432 -0.960 -1.132 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.466 -0.092 -0.997 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.002 -0.097 -1.173 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.761 -0.872 -0.094 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.014 0.010 0.112 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.804 -0.308 1.360 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.101 -0.688 1.004 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.052 -1.047 1.935 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.668 -1.018 3.276 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.370 -0.634 3.656 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.809 -1.455 4.490 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.262 -0.630 -0.373 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.111 -0.842 -0.876 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.424 -0.272 2.692 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.456 1.395 0.103 0.00 0.00 -0.279 NA ATOM 19 C LIG 1 -3.095 -0.214 -1.006 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.966 -0.042 -2.209 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.390 1.400 -0.923 0.00 0.00 +0.089 C ATOM 22 C LIG 1 0.901 2.124 -0.449 0.00 0.00 +0.143 C ATOM 23 N LIG 1 1.929 1.123 -0.614 0.00 0.00 -0.326 N ATOM 24 C LIG 1 3.271 1.078 -0.466 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.224 2.023 -0.092 0.00 0.00 +0.029 A ATOM 26 C LIG 1 5.547 1.580 -0.049 0.00 0.00 +0.017 A ATOM 27 C LIG 1 5.881 0.254 -0.368 0.00 0.00 +0.064 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -1.004 -2.349 -0.358 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.947 -3.251 0.718 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.666 -2.786 1.946 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.179 -4.616 0.538 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.111 -5.700 1.874 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.474 -5.110 -0.729 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.537 -4.233 -1.810 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.306 -2.865 -1.628 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 27 36 ATOM 36 C LIG 1 7.310 -0.105 -0.256 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.192 0.443 -0.890 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.519 -1.053 0.682 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 6.711 -1.322 1.161 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 27 36 BRANCH 18 40 ATOM 40 C LIG 1 -2.449 2.457 -0.075 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.845 3.785 0.277 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.308 4.715 -0.784 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.588 5.051 -0.074 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5