REMARK Name = BDB016661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.198 1.362 0.477 0.00 0.00 +0.044 C ATOM 2 C LIG 1 5.880 0.707 0.141 0.00 0.00 -0.034 A ATOM 3 C LIG 1 5.766 -0.243 -0.949 0.00 0.00 +0.063 A ATOM 4 C LIG 1 4.567 -0.922 -1.283 0.00 0.00 +0.030 A ATOM 5 C LIG 1 3.515 -0.532 -0.464 0.00 0.00 +0.064 A ATOM 6 C LIG 1 3.560 0.422 0.613 0.00 0.00 +0.097 A ATOM 7 N LIG 1 2.341 0.525 1.170 0.00 0.00 -0.168 NA ATOM 8 N LIG 1 1.574 -0.327 0.461 0.00 0.00 -0.227 N ATOM 9 C LIG 1 0.185 -0.530 0.808 0.00 0.00 +0.141 C ATOM 10 C LIG 1 -0.748 0.610 0.361 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -2.127 -0.099 0.277 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -3.058 0.510 -0.752 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -4.224 0.954 -0.119 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -5.258 1.562 -0.798 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -5.101 1.730 -2.173 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.938 1.296 -2.831 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -6.356 2.481 -3.082 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -4.168 0.691 1.241 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -4.886 0.906 1.916 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.903 0.680 -2.119 0.00 0.00 +0.009 A ATOM 21 N LIG 1 -1.832 -1.543 0.138 0.00 0.00 -0.276 NA ATOM 22 C LIG 1 -2.976 0.068 1.593 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -2.677 -0.287 2.724 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 -0.387 -1.752 0.070 0.00 0.00 +0.121 C ATOM 25 C LIG 1 0.210 -1.862 -1.348 0.00 0.00 +0.251 C ATOM 26 O LIG 1 1.642 -1.894 -1.334 0.00 0.00 -0.474 OA ATOM 27 C LIG 1 2.228 -0.990 -0.545 0.00 0.00 +0.222 A ATOM 28 C LIG 1 4.759 1.074 0.941 0.00 0.00 +0.034 A ENDROOT BRANCH 10 29 ATOM 29 C LIG 1 -0.710 1.916 1.137 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.956 3.121 0.458 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -1.203 3.084 -0.862 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.949 4.348 1.122 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -1.263 5.809 0.267 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.695 4.396 2.489 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.448 3.213 3.184 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.457 1.984 2.515 0.00 0.00 +0.007 A ENDBRANCH 10 29 BRANCH 3 37 ATOM 37 C LIG 1 6.924 -0.603 -1.807 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.178 -1.715 -2.229 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.646 0.469 -2.173 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.326 0.101 -2.775 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 3 37 BRANCH 21 41 ATOM 41 C LIG 1 -2.728 -2.392 -0.618 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.558 -3.825 -0.198 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.993 -4.277 1.175 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.760 -4.723 -0.038 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 21 41 TORSDOF 5