REMARK Name = BDB037718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.834 -2.133 0.005 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.738 -1.132 0.403 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.364 0.100 0.905 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.541 0.667 1.451 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -3.580 -0.163 1.286 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.046 0.560 0.942 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.961 -0.667 1.073 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.134 -1.103 0.406 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.540 -1.877 0.197 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.420 -2.648 -0.212 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.275 1.431 -0.289 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.054 0.993 -1.608 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.308 1.837 -2.693 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.795 3.117 -2.471 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.046 3.919 -3.514 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.037 3.572 -1.184 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.781 2.733 -0.099 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.086 -1.768 -0.406 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.374 -2.007 0.094 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.328 -2.638 -0.706 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.010 -3.005 -2.013 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.745 -2.725 -2.529 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.787 -2.096 -1.732 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.382 -0.388 0.843 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.871 -1.067 0.266 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.096 0.446 1.669 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.587 1.051 2.606 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.551 0.572 1.387 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.072 0.403 0.096 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.452 0.534 -0.139 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.297 0.858 0.935 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.778 1.042 2.217 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.409 0.903 2.442 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.011 0.376 -1.532 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.285 -0.104 -1.544 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.046 1.554 -2.211 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.284 -0.481 -2.302 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.821 -3.867 -1.811 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.190 -3.502 -0.377 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.687 1.988 2.170 0.00 0.00 +0.128 C ATOM 41 C LIG 1 -3.997 2.160 2.937 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 -2.526 3.116 1.207 0.00 0.00 -0.274 N ATOM 43 H LIG 1 -2.216 3.978 1.662 0.00 0.00 +0.158 HD BRANCH 42 44 ATOM 44 C LIG 1 -3.180 3.211 0.043 0.00 0.00 +0.167 C ATOM 45 N LIG 1 -3.745 3.329 -0.959 0.00 0.00 -0.174 NA ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 9