REMARK Name = BDB030980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.669 -0.226 0.372 0.00 0.00 +0.047 A ATOM 2 C LIG 1 3.461 0.987 1.082 0.00 0.00 +0.065 A ATOM 3 C LIG 1 2.300 1.729 0.749 0.00 0.00 +0.058 A ATOM 4 C LIG 1 1.401 1.349 -0.246 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.382 2.350 -0.316 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.653 3.275 0.671 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.648 0.157 -0.947 0.00 0.00 +0.012 A ATOM 8 N LIG 1 1.812 2.900 1.295 0.00 0.00 -0.360 N ATOM 9 H LIG 1 2.233 3.380 2.082 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.772 -0.616 -0.627 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.787 2.402 -1.179 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.071 3.466 -2.004 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -2.235 3.331 -2.725 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.041 2.253 -2.665 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.664 1.257 -1.858 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.563 1.298 -1.108 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.227 4.677 -2.139 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.569 5.439 -3.220 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.099 4.418 -2.297 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.328 5.519 -1.072 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.497 0.155 -1.841 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -4.385 0.442 -2.236 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.568 -0.616 -0.599 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -4.167 -2.009 -0.931 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -4.728 -2.682 0.241 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -5.002 -3.634 -0.001 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 -5.856 -1.951 0.845 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -5.746 -2.165 2.365 0.00 0.00 +0.027 C ATOM 29 C LIG 1 -7.186 -2.557 0.362 0.00 0.00 +0.027 C ATOM 30 C LIG 1 -5.838 -0.437 0.513 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -4.416 0.121 0.456 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 33 ATOM 32 C LIG 1 5.226 -2.182 0.140 0.00 0.00 +0.405 C ATOM 33 N LIG 1 4.780 -1.026 0.716 0.00 0.00 -0.251 N ATOM 34 H LIG 1 5.320 -0.771 1.536 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 4.790 -2.752 -0.847 0.00 0.00 -0.226 OA BRANCH 32 36 ATOM 36 O LIG 1 6.298 -2.615 0.859 0.00 0.00 -0.450 OA BRANCH 36 38 ATOM 37 C LIG 1 7.943 -3.534 -0.662 0.00 0.00 +0.048 C ATOM 38 C LIG 1 6.908 -3.833 0.406 0.00 0.00 +0.230 C ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 1 33 BRANCH 2 39 ATOM 39 C LIG 1 4.454 1.513 2.094 0.00 0.00 +0.275 C ATOM 40 F LIG 1 3.861 2.296 3.047 0.00 0.00 -0.200 F ATOM 41 F LIG 1 5.086 0.520 2.790 0.00 0.00 -0.200 F ATOM 42 C LIG 1 5.527 2.357 1.422 0.00 0.00 +0.091 C ENDBRANCH 2 39 TORSDOF 8