REMARK Name = BDB005406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.927 -0.767 -0.223 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.868 0.140 -0.357 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.252 -0.629 -0.460 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.714 -0.481 -0.632 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.107 -1.924 -0.559 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -0.997 -2.803 -0.431 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.963 -4.022 -0.453 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.143 -1.923 -0.347 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.481 -2.021 -0.183 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.456 -2.363 -0.664 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.915 -3.506 0.013 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.113 -4.146 0.879 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.241 -3.928 -0.106 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -5.803 -5.317 0.746 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.138 -3.212 -0.896 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.707 -2.064 -1.555 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.380 -1.640 -1.434 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.369 0.373 0.449 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.993 1.610 0.157 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.079 2.166 -1.240 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.586 2.347 1.200 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -3.553 1.889 2.521 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -2.928 0.680 2.815 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -2.343 -0.067 1.791 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -4.160 2.662 3.566 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -4.649 3.296 4.405 0.00 0.00 -0.191 NA ENDBRANCH 22 25 ENDBRANCH 4 18 BRANCH 1 30 ATOM 27 C LIG 1 5.966 0.124 0.232 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.469 0.208 -1.008 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.163 -0.100 -1.145 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.335 -0.434 -0.089 0.00 0.00 +0.097 A ATOM 31 C LIG 1 3.970 -0.515 1.132 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.273 -0.224 1.327 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 7.826 0.234 1.638 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.300 0.452 0.336 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.600 -0.048 -2.409 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.560 0.108 -3.449 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 0.885 1.597 -0.295 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.369 2.130 1.053 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.603 2.264 -1.465 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7