REMARK Name = BDB019267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.256 -0.084 0.355 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.306 -0.785 -0.404 0.00 0.00 +0.044 A ATOM 3 C LIG 1 4.016 -0.250 -0.523 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.920 -0.749 -1.209 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.980 0.131 -0.986 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.569 0.298 -1.380 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.397 -0.688 -0.717 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.625 0.205 -0.402 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.600 -0.440 0.555 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.838 -0.590 -0.077 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.925 -1.164 0.546 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.745 -1.602 1.859 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.508 -1.461 2.513 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.064 -2.326 2.696 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.789 -0.076 -1.365 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.558 -0.054 -2.019 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.421 -0.874 1.858 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -0.998 1.467 0.095 0.00 0.00 -0.279 NA ATOM 19 C LIG 1 -2.530 0.435 -1.662 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.217 0.973 -2.714 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.194 1.682 -0.757 0.00 0.00 +0.089 C ATOM 22 C LIG 1 1.423 2.164 0.060 0.00 0.00 +0.143 C ATOM 23 N LIG 1 2.421 1.158 -0.215 0.00 0.00 -0.326 N ATOM 24 C LIG 1 3.716 0.961 0.114 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.639 1.679 0.875 0.00 0.00 +0.029 A ATOM 26 C LIG 1 5.923 1.128 0.983 0.00 0.00 +0.017 A ENDROOT BRANCH 7 27 ATOM 27 C LIG 1 -0.668 -1.980 -1.473 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -0.807 -3.177 -0.750 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -0.685 -3.152 0.587 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.075 -4.388 -1.390 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.255 -5.840 -0.481 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.210 -4.429 -2.774 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.076 -3.254 -3.512 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.810 -2.040 -2.868 0.00 0.00 +0.007 A ENDBRANCH 7 27 BRANCH 1 36 ATOM 35 O LIG 1 7.992 -1.706 -0.048 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.614 -0.670 0.466 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.445 0.071 1.221 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.284 -0.434 1.203 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 18 39 ATOM 39 C LIG 1 -1.833 2.669 0.156 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.756 2.649 1.337 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.900 3.870 2.215 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.216 2.643 2.746 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 18 39 TORSDOF 5