REMARK Name = BDB019270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.098 0.068 0.648 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.853 -0.559 0.828 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.832 -0.195 -0.054 0.00 0.00 +0.070 A ATOM 4 C LIG 1 3.997 0.746 -1.080 0.00 0.00 +0.089 A ATOM 5 N LIG 1 2.829 0.924 -1.805 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 1.978 0.115 -1.233 0.00 0.00 +0.116 A ATOM 7 C LIG 1 0.559 -0.259 -1.420 0.00 0.00 +0.084 C ATOM 8 C LIG 1 -0.425 0.693 -0.728 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -1.548 -0.260 -0.228 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.331 0.313 0.934 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.673 0.451 0.568 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.631 0.963 1.417 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.206 1.356 2.686 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -2.861 1.236 3.075 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -5.351 2.002 3.799 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.870 0.007 -0.730 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.749 -0.009 -1.225 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -1.909 0.712 2.194 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -0.901 -1.576 -0.036 0.00 0.00 -0.279 NA ATOM 20 C LIG 1 -2.684 -0.444 -1.301 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.578 -0.896 -2.432 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.460 -1.549 -0.551 0.00 0.00 +0.089 C ATOM 23 C LIG 1 1.624 -1.458 0.475 0.00 0.00 +0.143 C ATOM 24 C LIG 1 5.247 1.361 -1.243 0.00 0.00 +0.031 A ATOM 25 N LIG 1 2.542 -0.563 -0.196 0.00 0.00 -0.326 N ATOM 26 C LIG 1 6.290 1.013 -0.372 0.00 0.00 +0.017 A ENDROOT BRANCH 8 27 ATOM 27 C LIG 1 -0.857 1.920 -1.514 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -1.083 3.126 -0.830 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -0.900 3.167 0.500 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.496 4.279 -1.501 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.777 5.742 -0.638 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.690 4.249 -2.879 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.471 3.063 -3.578 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.059 1.909 -2.902 0.00 0.00 +0.007 A ENDBRANCH 8 27 BRANCH 1 36 ATOM 35 O LIG 1 8.365 0.242 1.449 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.252 -0.244 1.529 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 6.958 -1.156 2.473 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.800 -1.257 2.965 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 19 39 ATOM 39 C LIG 1 -1.190 -2.453 1.075 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.596 -2.972 1.020 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.083 -3.772 -0.165 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.873 -4.450 1.158 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 19 39 TORSDOF 5