REMARK Name = BDB042008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.463 2.164 1.320 0.00 0.00 +0.120 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.806 1.839 0.696 0.00 0.00 -0.030 A ATOM 3 C LIG 1 2.465 0.637 1.025 0.00 0.00 +0.011 A ATOM 4 C LIG 1 3.692 0.367 0.442 0.00 0.00 -0.015 A ATOM 5 C LIG 1 4.591 -0.807 0.623 0.00 0.00 +0.144 C ATOM 6 N LIG 1 5.662 -0.538 -0.324 0.00 0.00 -0.282 N ATOM 7 C LIG 1 5.549 0.726 -0.891 0.00 0.00 +0.251 C ATOM 8 O LIG 1 6.353 1.297 -1.600 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 4.265 1.273 -0.449 0.00 0.00 +0.077 A ATOM 10 C LIG 1 3.646 2.456 -0.782 0.00 0.00 +0.136 A ATOM 11 F LIG 1 4.195 3.325 -1.639 0.00 0.00 -0.205 F ATOM 12 C LIG 1 2.408 2.743 -0.208 0.00 0.00 +0.044 A BRANCH 6 13 ATOM 13 C LIG 1 6.888 -1.330 -0.326 0.00 0.00 +0.163 C ATOM 14 C LIG 1 7.919 -0.758 0.660 0.00 0.00 +0.240 C ATOM 15 O LIG 1 7.612 -0.180 1.702 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 9.238 -1.036 0.382 0.00 0.00 -0.255 N ATOM 17 H LIG 1 9.912 -0.689 1.051 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 9.739 -1.827 -0.621 0.00 0.00 +0.219 C ATOM 19 O LIG 1 10.931 -2.117 -0.662 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 8.739 -2.393 -1.603 0.00 0.00 +0.098 C ATOM 21 C LIG 1 7.509 -1.506 -1.712 0.00 0.00 +0.041 C ENDBRANCH 6 13 ENDBRANCH 1 2 BRANCH 1 24 ATOM 22 C LIG 1 -1.913 0.081 2.736 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -1.768 1.340 1.875 0.00 0.00 +0.068 C ATOM 24 N LIG 1 -0.566 1.158 1.026 0.00 0.00 -0.293 NA ATOM 25 C LIG 1 -0.913 1.133 -0.409 0.00 0.00 +0.100 C ATOM 26 C LIG 1 -2.163 0.269 -0.673 0.00 0.00 +0.100 C ATOM 27 N LIG 1 -3.399 0.836 -0.090 0.00 0.00 -0.289 NA ATOM 28 C LIG 1 -3.083 1.656 1.099 0.00 0.00 +0.104 C BRANCH 27 29 ATOM 29 C LIG 1 -4.434 -0.206 0.163 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -4.695 -1.117 -1.046 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -5.018 -0.592 -2.309 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.262 -1.437 -3.393 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.191 -2.818 -3.230 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.877 -3.357 -1.984 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.633 -2.513 -0.898 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.769 0.365 0.666 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -6.320 1.544 0.134 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.543 2.034 0.598 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.236 1.350 1.594 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.710 0.174 2.126 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.487 -0.317 1.664 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 27 29 ENDBRANCH 1 24 TORSDOF 6