REMARK Name = BDB019210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.920 0.271 -0.530 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.921 1.267 -0.622 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.683 0.855 -0.110 0.00 0.00 +0.094 A ATOM 4 C LIG 1 3.521 -0.480 0.459 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.226 -0.559 0.861 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.229 -1.444 1.482 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -0.061 -0.556 1.546 0.00 0.00 +0.089 C ATOM 8 N LIG 1 -1.194 -1.109 0.762 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -1.833 0.069 0.105 0.00 0.00 +0.137 C ATOM 10 C LIG 1 -2.737 -0.299 -1.043 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.997 0.249 -0.835 0.00 0.00 +0.132 A ATOM 12 N LIG 1 -5.040 0.132 -1.655 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 -4.787 -0.594 -2.767 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -3.565 -1.196 -3.074 0.00 0.00 +0.040 A ATOM 15 CL LIG 1 -6.123 -0.748 -3.832 0.00 0.00 -0.062 Cl ATOM 16 N LIG 1 -4.036 0.914 0.376 0.00 0.00 -0.268 N ATOM 17 H LIG 1 -4.870 1.344 0.745 0.00 0.00 +0.156 HD ATOM 18 C LIG 1 -2.504 -1.046 -2.183 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -0.623 0.928 -0.323 0.00 0.00 +0.082 C ATOM 20 C LIG 1 -2.828 0.830 1.047 0.00 0.00 +0.244 C ATOM 21 O LIG 1 -2.609 1.239 2.175 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.302 0.817 0.891 0.00 0.00 +0.135 C ATOM 23 N LIG 1 1.697 0.646 0.554 0.00 0.00 -0.262 N ATOM 24 C LIG 1 4.485 -1.471 0.578 0.00 0.00 +0.012 A ATOM 25 N LIG 1 2.508 1.517 -0.046 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 5.718 -1.030 0.054 0.00 0.00 +0.016 A ENDROOT BRANCH 19 27 ATOM 27 C LIG 1 -0.916 2.315 -0.873 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -1.118 3.445 -0.070 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.062 3.331 1.264 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.398 4.695 -0.629 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.656 6.069 0.378 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.482 4.840 -2.011 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.285 3.732 -2.831 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.005 2.484 -2.268 0.00 0.00 +0.007 A ENDBRANCH 19 27 BRANCH 1 36 ATOM 35 O LIG 1 7.819 1.674 -0.817 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.259 0.621 -1.056 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 7.764 -0.338 -1.860 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.136 -1.049 -2.089 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 8 39 ATOM 39 C LIG 1 -2.109 -1.928 1.564 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -1.478 -3.251 1.886 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.134 -4.156 2.899 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -0.819 -3.504 3.220 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 5