REMARK Name = BDB018080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.899 -0.614 0.109 0.00 0.00 -0.271 N ATOM 2 C LIG 1 -0.044 0.383 0.403 0.00 0.00 +0.225 C ATOM 3 O LIG 1 0.225 1.571 0.586 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -1.480 -0.091 0.657 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -2.514 0.997 0.268 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -3.752 0.177 -0.165 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -4.754 0.940 -0.998 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -5.990 0.941 -0.348 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -7.103 1.568 -0.867 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.950 2.217 -2.093 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -5.715 2.226 -2.765 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -8.302 3.019 -2.798 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -5.910 0.237 0.844 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -6.666 0.094 1.497 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -4.602 1.580 -2.218 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -3.118 -0.957 -0.870 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -4.627 -0.261 1.058 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -4.285 -0.919 2.030 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -1.939 -1.351 -0.095 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -0.846 -1.954 -0.958 0.00 0.00 +0.039 C ATOM 21 C LIG 1 0.440 -1.976 -0.151 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -2.772 2.111 1.273 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -2.993 3.417 0.802 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -2.966 3.649 -0.520 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -3.248 4.473 1.677 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -3.529 6.063 1.077 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -3.287 4.246 3.050 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -3.073 2.958 3.539 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.819 1.901 2.660 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 5.138 0.122 0.008 0.00 0.00 +0.028 A ATOM 31 C LIG 1 4.625 -1.149 0.264 0.00 0.00 +0.025 A ATOM 32 C LIG 1 3.240 -1.382 0.306 0.00 0.00 +0.025 A ATOM 33 C LIG 1 2.314 -0.355 0.068 0.00 0.00 +0.036 A ATOM 34 C LIG 1 2.835 0.908 -0.226 0.00 0.00 +0.025 A ATOM 35 C LIG 1 4.219 1.136 -0.271 0.00 0.00 +0.025 A BRANCH 30 36 ATOM 36 N LIG 1 6.499 0.393 -0.116 0.00 0.00 -0.334 N ATOM 37 H LIG 1 6.726 1.383 -0.003 0.00 0.00 +0.147 HD BRANCH 36 38 ATOM 38 C LIG 1 7.480 -0.472 0.553 0.00 0.00 +0.222 C BRANCH 38 39 ATOM 39 C LIG 1 8.847 0.207 0.611 0.00 0.00 +0.324 C ATOM 40 O LIG 1 9.047 1.397 0.394 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 9.800 -0.699 0.974 0.00 0.00 -0.464 OA BRANCH 41 43 ATOM 42 C LIG 1 11.818 -0.209 -0.274 0.00 0.00 +0.048 C ATOM 43 C LIG 1 11.137 -0.187 1.082 0.00 0.00 +0.229 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 1 33 BRANCH 16 44 ATOM 44 C LIG 1 -3.938 -2.010 -1.451 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -4.521 -3.022 -0.513 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -4.936 -4.372 -1.051 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -3.774 -4.269 -0.107 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 16 44 TORSDOF 9