REMARK Name = BDB037726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.327 2.216 1.288 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.736 1.297 1.296 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.611 -0.045 0.998 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.840 -0.647 1.369 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.671 0.275 1.884 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.642 -0.646 0.473 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.841 0.181 0.969 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.090 1.469 1.584 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.611 1.717 0.990 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.584 2.467 0.832 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.171 -2.081 1.327 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.447 -2.473 0.905 0.00 0.00 -0.276 N ATOM 13 C LIG 1 -3.676 -3.925 0.780 0.00 0.00 +0.205 C ATOM 14 C LIG 1 -5.179 -4.254 0.841 0.00 0.00 +0.197 C ATOM 15 O LIG 1 -5.958 -3.450 -0.061 0.00 0.00 -0.375 OA ATOM 16 C LIG 1 -5.793 -2.055 0.226 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -4.329 -1.635 0.077 0.00 0.00 +0.137 C ATOM 18 O LIG 1 -1.330 -2.921 1.649 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -3.082 -4.472 -0.466 0.00 0.00 +0.087 C ATOM 20 N LIG 1 -2.609 -4.886 -1.443 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 0.415 -0.745 -1.032 0.00 0.00 -0.037 A ATOM 22 C LIG 1 0.066 -1.998 -1.577 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -0.183 -2.145 -2.943 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -0.075 -1.044 -3.778 0.00 0.00 +0.123 A ATOM 25 F LIG 1 -0.312 -1.179 -5.089 0.00 0.00 -0.205 F ATOM 26 C LIG 1 0.274 0.202 -3.272 0.00 0.00 +0.038 A ATOM 27 C LIG 1 0.518 0.354 -1.905 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.936 2.600 1.450 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.705 3.548 0.449 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.568 4.636 0.306 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.674 4.766 1.146 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.931 3.800 2.118 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.073 2.709 2.263 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 3.100 -0.090 0.269 0.00 0.00 -0.299 N ATOM 35 H LIG 1 3.526 0.695 -0.210 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.715 -1.316 0.319 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.231 -2.282 0.896 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 5.014 -1.440 -0.395 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.902 -0.363 -0.522 0.00 0.00 +0.025 A ATOM 40 C LIG 1 7.120 -0.521 -1.208 0.00 0.00 +0.056 A ATOM 41 C LIG 1 7.441 -1.778 -1.745 0.00 0.00 +0.012 A ATOM 42 C LIG 1 6.565 -2.855 -1.605 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.357 -2.688 -0.929 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 8.089 0.630 -1.326 0.00 0.00 +0.417 C ATOM 45 F LIG 1 8.991 0.653 -0.307 0.00 0.00 -0.166 F ATOM 46 F LIG 1 7.475 1.846 -1.313 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.820 0.597 -2.475 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 0.547 4.656 0.722 0.00 0.00 +0.025 C ATOM 49 C LIG 1 0.264 3.595 1.780 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8