REMARK Name = BDB020040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.436 -0.541 1.495 0.00 0.00 +0.126 A ATOM 2 N LIG 1 0.028 -1.263 0.417 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.256 -1.103 0.021 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -2.137 -0.244 0.680 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.697 0.509 1.777 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -0.375 0.340 2.197 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.665 -1.881 -1.162 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -1.549 -3.292 -1.225 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -0.993 -4.099 -0.081 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.938 -3.969 -2.395 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -2.450 -3.265 -3.478 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -2.820 -3.929 -4.581 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -2.583 -1.887 -3.433 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.191 -1.200 -2.283 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.560 -1.628 1.128 0.00 0.00 -0.306 N ATOM 16 H LIG 1 2.076 -1.954 0.296 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 1.861 -0.741 1.916 0.00 0.00 +0.263 C ATOM 18 O LIG 1 2.333 -0.145 2.877 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 3.981 -1.826 1.248 0.00 0.00 +0.140 C BRANCH 19 26 ATOM 20 C LIG 1 5.992 2.614 -0.005 0.00 0.00 +0.045 C ATOM 21 C LIG 1 5.697 1.187 -0.368 0.00 0.00 -0.032 A ATOM 22 C LIG 1 6.070 0.642 -1.605 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 6.903 1.581 -2.793 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 5.772 -0.687 -1.915 0.00 0.00 +0.020 A ATOM 25 C LIG 1 5.101 -1.492 -0.994 0.00 0.00 +0.006 A ATOM 26 C LIG 1 4.728 -0.975 0.253 0.00 0.00 -0.030 A ATOM 27 C LIG 1 5.023 0.365 0.551 0.00 0.00 +0.010 A ENDBRANCH 19 26 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 -2.614 1.442 2.540 0.00 0.00 +0.160 C BRANCH 28 29 ATOM 29 N LIG 1 -3.647 2.027 1.710 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -3.439 2.991 0.715 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -2.344 3.504 0.285 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -1.554 3.091 0.781 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -4.726 3.299 0.265 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -4.997 4.354 -0.680 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -5.667 2.594 0.998 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -5.014 1.817 1.872 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6