REMARK Name = BDB005287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.210 -0.259 -0.643 0.00 0.00 +0.161 C ATOM 2 N LIG 1 -2.938 -1.379 0.046 0.00 0.00 -0.253 N ATOM 3 C LIG 1 -2.114 -2.068 0.981 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -2.380 -2.999 1.723 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.818 -1.450 0.847 0.00 0.00 +0.150 A ATOM 6 N LIG 1 0.419 -1.613 1.363 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 1.181 -0.748 0.699 0.00 0.00 +0.149 A ATOM 8 N LIG 1 0.412 0.024 -0.187 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.859 -0.451 -0.072 0.00 0.00 +0.077 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -4.294 -1.721 -0.253 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.027 -2.603 0.558 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.357 -2.927 0.260 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.221 -4.002 1.292 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.972 -2.378 -0.857 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.243 -2.675 -1.162 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.272 -1.509 -1.680 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.944 -1.185 -1.379 0.00 0.00 +0.026 A ENDBRANCH 2 10 BRANCH 1 21 ATOM 18 C LIG 1 -3.933 3.605 0.231 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -3.593 2.764 1.286 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -3.035 1.515 1.008 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -2.813 1.102 -0.322 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -3.170 1.977 -1.367 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -3.729 3.227 -1.093 0.00 0.00 +0.042 A BRANCH 18 25 ATOM 24 C LIG 1 -4.949 5.901 0.728 0.00 0.00 +0.135 C ATOM 25 N LIG 1 -4.485 4.849 0.503 0.00 0.00 -0.350 NA ENDBRANCH 18 25 ENDBRANCH 1 21 BRANCH 7 26 ATOM 26 C LIG 1 2.616 -0.624 0.918 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.588 -0.854 -0.033 0.00 0.00 +0.230 A ATOM 28 N LIG 1 4.912 -0.723 0.195 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 5.307 -0.381 1.432 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.432 -0.168 2.428 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 3.116 -0.310 2.158 0.00 0.00 +0.131 A BRANCH 29 32 ATOM 32 N LIG 1 6.670 -0.210 1.680 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.543 -0.912 0.753 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.033 -0.268 3.088 0.00 0.00 +0.132 C ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 3.168 -1.216 -1.303 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.239 -1.581 -2.169 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 7 26 BRANCH 8 37 ATOM 37 C LIG 1 0.902 1.123 -1.013 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.561 2.488 -0.417 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.476 1.009 -2.476 0.00 0.00 +0.030 C ENDBRANCH 8 37 TORSDOF 7