REMARK Name = BDB031183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.007 0.232 -0.149 0.00 0.00 +0.227 C ATOM 2 N LIG 1 1.996 1.391 -0.892 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.786 2.205 -1.004 0.00 0.00 +0.145 C ATOM 4 C LIG 1 1.238 3.518 -1.674 0.00 0.00 +0.063 C ATOM 5 C LIG 1 2.761 3.431 -1.711 0.00 0.00 +0.134 C ATOM 6 C LIG 1 3.051 1.935 -1.735 0.00 0.00 +0.140 C ATOM 7 O LIG 1 1.037 -0.067 0.555 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.207 1.472 -1.873 0.00 0.00 +0.131 A ATOM 9 N LIG 1 -1.411 0.946 -1.444 0.00 0.00 -0.328 N ATOM 10 C LIG 1 -2.037 0.416 -2.546 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -1.158 0.579 -3.585 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -0.033 1.229 -3.164 0.00 0.00 -0.239 NA BRANCH 9 13 ATOM 13 C LIG 1 -1.971 1.009 -0.097 0.00 0.00 +0.159 C BRANCH 13 14 ATOM 14 C LIG 1 -2.770 -0.208 0.281 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.168 -0.167 0.376 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -4.898 -1.310 0.727 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.156 -2.466 0.969 0.00 0.00 +0.119 A ATOM 18 N LIG 1 -2.807 -2.549 0.890 0.00 0.00 -0.262 NA ATOM 19 C LIG 1 -2.145 -1.421 0.551 0.00 0.00 +0.116 A BRANCH 16 20 ATOM 20 C LIG 1 -6.364 -1.292 0.835 0.00 0.00 -0.016 A ATOM 21 C LIG 1 -7.161 -0.815 -0.223 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.554 -0.796 -0.121 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -9.162 -1.254 1.040 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -10.498 -1.236 1.138 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -8.404 -1.731 2.101 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -7.010 -1.750 1.998 0.00 0.00 +0.011 A ENDBRANCH 16 20 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 3.301 4.021 -0.525 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 3.087 3.437 0.227 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 3.267 -0.651 -0.199 0.00 0.00 +0.146 C BRANCH 29 33 ATOM 30 C LIG 1 5.832 0.692 2.064 0.00 0.00 +0.255 A ATOM 31 N LIG 1 4.777 0.587 2.874 0.00 0.00 -0.040 NA ATOM 32 O LIG 1 3.764 0.068 2.083 0.00 0.00 -0.355 OA ATOM 33 C LIG 1 4.227 -0.108 0.811 0.00 0.00 +0.153 A ATOM 34 C LIG 1 5.549 0.272 0.757 0.00 0.00 +0.115 A BRANCH 30 36 ATOM 35 C LIG 1 7.053 1.511 3.873 0.00 0.00 +0.279 C ATOM 36 O LIG 1 7.024 1.161 2.493 0.00 0.00 -0.478 OA ENDBRANCH 30 36 ENDBRANCH 29 33 BRANCH 29 37 ATOM 37 C LIG 1 2.927 -2.144 0.062 0.00 0.00 +0.002 C ATOM 38 C LIG 1 4.184 -3.025 0.117 0.00 0.00 +0.008 C ATOM 39 C LIG 1 2.000 -2.693 -1.033 0.00 0.00 +0.008 C ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 9