REMARK Name = BDB019239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.320 -0.058 0.203 0.00 0.00 -0.279 NA ATOM 2 C LIG 1 -0.807 1.341 0.396 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.413 2.336 -0.568 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.021 3.369 0.151 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.652 4.430 -0.461 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.667 4.439 -1.856 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.067 3.407 -2.599 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.440 5.736 -2.685 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.897 3.147 1.516 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -2.267 3.739 2.245 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.434 2.340 -1.954 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.209 1.968 1.782 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -0.986 1.518 2.896 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.715 1.175 0.261 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.977 -0.134 1.036 0.00 0.00 +0.082 C ATOM 16 C LIG 1 2.188 -0.824 0.498 0.00 0.00 +0.116 A ATOM 17 N LIG 1 3.442 -0.631 0.844 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 4.178 -1.454 0.024 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.352 -2.175 -0.837 0.00 0.00 +0.069 A ATOM 20 C LIG 1 3.845 -3.086 -1.776 0.00 0.00 +0.029 A ATOM 21 C LIG 1 5.235 -3.255 -1.825 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.088 -2.542 -0.969 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.567 -1.634 -0.035 0.00 0.00 +0.044 A ATOM 24 N LIG 1 2.095 -1.757 -0.502 0.00 0.00 -0.327 N ATOM 25 C LIG 1 0.819 -2.214 -1.003 0.00 0.00 +0.125 C ATOM 26 C LIG 1 -0.170 -2.294 0.155 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.350 -0.949 0.895 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 1.568 2.381 0.625 0.00 0.00 -0.004 A ATOM 29 C LIG 1 1.979 3.257 -0.394 0.00 0.00 +0.145 A ATOM 30 F LIG 1 1.619 3.000 -1.662 0.00 0.00 -0.204 F ATOM 31 C LIG 1 2.750 4.388 -0.117 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 3.231 5.453 -1.382 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 3.130 4.666 1.193 0.00 0.00 +0.023 A ATOM 34 C LIG 1 2.736 3.809 2.219 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.962 2.677 1.938 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.560 -2.715 -1.013 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.370 -2.146 -0.306 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.955 -3.600 -1.946 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.932 -3.605 -1.859 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.720 -0.211 0.664 0.00 0.00 +0.114 C BRANCH 40 41 ATOM 41 C LIG 1 -3.410 -1.532 0.291 0.00 0.00 +0.175 C BRANCH 41 42 ATOM 42 O LIG 1 -4.800 -1.424 0.612 0.00 0.00 -0.376 OA BRANCH 42 44 ATOM 43 C LIG 1 -5.377 -3.724 1.168 0.00 0.00 +0.037 C ATOM 44 C LIG 1 -5.574 -2.557 0.207 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -7.034 -2.118 0.202 0.00 0.00 +0.037 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 7