REMARK Name = BDB022617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.847 2.949 -1.106 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.421 2.483 -1.901 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.837 2.150 -0.566 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.531 2.454 0.619 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.506 1.612 1.085 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.000 2.192 2.236 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.256 3.393 2.358 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.801 0.473 0.412 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.138 0.232 -0.685 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.362 3.561 1.380 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.163 1.056 -1.203 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.081 1.668 3.131 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.562 1.403 4.546 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.287 2.607 3.170 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.373 -0.887 -1.436 0.00 0.00 -0.308 N ATOM 16 H LIG 1 -3.018 -0.739 -2.376 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.632 -1.631 -1.359 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -4.835 -2.478 -2.632 0.00 0.00 +0.200 C ATOM 19 F LIG 1 -5.511 -1.720 -3.546 0.00 0.00 -0.242 F ATOM 20 C LIG 1 -5.626 -3.766 -2.366 0.00 0.00 +0.119 C ATOM 21 N LIG 1 -6.622 -3.628 -1.298 0.00 0.00 -0.313 NA ATOM 22 H LIG 1 -7.302 -2.916 -1.576 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -6.010 -3.245 -0.021 0.00 0.00 +0.083 C ATOM 24 C LIG 1 -4.650 -2.549 -0.137 0.00 0.00 +0.040 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 0.126 3.700 -0.336 0.00 0.00 +0.139 C BRANCH 25 28 ATOM 26 C LIG 1 2.952 1.202 0.271 0.00 0.00 +0.034 A ATOM 27 C LIG 1 2.072 2.083 -0.360 0.00 0.00 +0.028 A ATOM 28 C LIG 1 1.085 2.771 0.370 0.00 0.00 -0.029 A ATOM 29 C LIG 1 0.990 2.562 1.751 0.00 0.00 +0.005 A ATOM 30 C LIG 1 1.865 1.687 2.390 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.840 1.012 1.654 0.00 0.00 +0.023 A BRANCH 26 33 ATOM 32 C LIG 1 4.271 0.504 -1.745 0.00 0.00 +0.222 C ATOM 33 N LIG 1 3.961 0.476 -0.397 0.00 0.00 -0.285 N ATOM 34 H LIG 1 4.517 -0.127 0.196 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 3.708 1.184 -2.599 0.00 0.00 -0.275 OA BRANCH 32 39 ATOM 36 C LIG 1 8.678 -1.476 -0.853 0.00 0.00 +0.239 C ATOM 37 N LIG 1 7.389 -1.409 -1.330 0.00 0.00 -0.297 N ATOM 38 C LIG 1 6.720 -0.121 -1.440 0.00 0.00 +0.120 C ATOM 39 C LIG 1 5.407 -0.417 -2.157 0.00 0.00 +0.094 C ATOM 40 C LIG 1 5.153 -1.896 -1.863 0.00 0.00 +0.033 C ATOM 41 C LIG 1 6.553 -2.487 -1.831 0.00 0.00 +0.109 C ATOM 42 O LIG 1 9.267 -0.491 -0.415 0.00 0.00 -0.271 OA BRANCH 36 44 ATOM 43 C LIG 1 10.522 -2.999 -0.298 0.00 0.00 +0.013 C ATOM 44 C LIG 1 9.336 -2.810 -0.892 0.00 0.00 +0.060 C ENDBRANCH 36 44 ENDBRANCH 32 39 ENDBRANCH 26 33 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 9