REMARK Name = BDB041187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.848 -0.419 -1.367 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.444 0.129 -2.123 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.640 -0.787 -2.936 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.233 -0.551 -1.618 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -3.105 -0.527 -0.589 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -4.394 -0.738 -0.890 0.00 0.00 +0.180 A ATOM 7 N LIG 1 -4.892 -0.968 -2.114 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.993 -0.982 -3.115 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.346 -0.776 0.202 0.00 0.00 +0.109 A ATOM 10 N LIG 1 -5.500 0.146 1.217 0.00 0.00 -0.325 N ATOM 11 C LIG 1 -6.517 -0.301 2.027 0.00 0.00 +0.200 A ATOM 12 N LIG 1 -7.042 -1.417 1.591 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 -6.336 -1.722 0.454 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -6.670 -2.944 -0.318 0.00 0.00 +0.068 C BRANCH 10 15 ATOM 15 C LIG 1 -4.822 1.415 1.462 0.00 0.00 +0.083 C ATOM 16 C LIG 1 -4.642 2.300 0.227 0.00 0.00 +0.030 C ATOM 17 C LIG 1 -3.524 1.230 2.245 0.00 0.00 +0.030 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -2.082 -1.222 -5.202 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.684 -0.768 -3.914 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.485 0.035 -0.032 0.00 0.00 +0.110 C BRANCH 20 21 ATOM 21 C LIG 1 1.049 0.094 0.159 0.00 0.00 -0.014 C ATOM 22 C LIG 1 1.718 1.125 -0.780 0.00 0.00 +0.009 C ATOM 23 C LIG 1 3.229 1.210 -0.522 0.00 0.00 +0.013 C ATOM 24 C LIG 1 3.666 0.229 0.595 0.00 0.00 +0.013 C ATOM 25 C LIG 1 2.868 0.570 1.877 0.00 0.00 +0.013 C ATOM 26 C LIG 1 3.229 -1.197 0.153 0.00 0.00 +0.013 C ATOM 27 C LIG 1 1.357 0.513 1.618 0.00 0.00 +0.009 C ATOM 28 C LIG 1 1.715 -1.277 -0.083 0.00 0.00 +0.009 C BRANCH 24 29 ATOM 29 C LIG 1 5.172 0.319 0.845 0.00 0.00 +0.047 A ATOM 30 N LIG 1 5.912 -0.801 0.655 0.00 0.00 -0.259 NA ATOM 31 C LIG 1 7.246 -0.739 0.871 0.00 0.00 +0.123 A ATOM 32 C LIG 1 7.913 0.407 1.269 0.00 0.00 +0.073 A ATOM 33 C LIG 1 7.145 1.554 1.470 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.768 1.513 1.254 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 9.389 0.373 1.503 0.00 0.00 +0.419 C ATOM 36 F LIG 1 9.709 -0.104 2.737 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.974 1.601 1.416 0.00 0.00 -0.166 F ATOM 38 F LIG 1 10.053 -0.416 0.614 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 24 29 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8