REMARK Name = BDB062016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.200 -2.656 -0.769 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 -0.723 -1.425 -0.107 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.684 -0.944 -0.520 0.00 0.00 +0.123 C ATOM 4 N LIG 1 1.677 -2.021 -0.469 0.00 0.00 -0.295 N ATOM 5 C LIG 1 3.023 -1.883 -0.158 0.00 0.00 +0.249 C ATOM 6 O LIG 1 3.849 -2.783 -0.307 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 1.208 -3.339 -0.901 0.00 0.00 +0.123 C ATOM 8 C LIG 1 -0.162 -3.291 -1.600 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.537 -0.594 0.329 0.00 0.00 +0.072 A ATOM 10 C LIG 1 3.126 -0.069 1.550 0.00 0.00 +0.135 A ATOM 11 F LIG 1 2.198 -0.691 2.291 0.00 0.00 -0.205 F ATOM 12 C LIG 1 3.663 1.127 2.015 0.00 0.00 +0.039 A ATOM 13 C LIG 1 4.643 1.786 1.268 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.106 1.244 0.058 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.534 0.052 -0.413 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 6.181 1.939 -0.748 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 7.399 2.337 0.077 0.00 0.00 +0.074 A ATOM 18 C LIG 1 8.395 1.311 0.482 0.00 0.00 +0.011 A ATOM 19 C LIG 1 9.478 1.744 1.245 0.00 0.00 +0.050 A ATOM 20 C LIG 1 10.460 0.841 1.670 0.00 0.00 +0.014 A ATOM 21 C LIG 1 10.355 -0.507 1.331 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.273 -0.948 0.570 0.00 0.00 +0.001 A ATOM 23 C LIG 1 9.583 3.169 1.601 0.00 0.00 +0.272 A ATOM 24 O LIG 1 10.520 3.596 2.267 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 8.576 3.982 1.143 0.00 0.00 -0.242 N ATOM 26 H LIG 1 8.634 4.969 1.378 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 8.295 -0.044 0.143 0.00 0.00 +0.010 A ATOM 28 N LIG 1 7.505 3.594 0.402 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 -2.462 -2.487 -1.502 0.00 0.00 +0.100 C BRANCH 29 37 ATOM 30 C LIG 1 -4.766 2.866 -1.571 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -5.320 2.183 -0.312 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -5.578 0.679 -0.476 0.00 0.00 -0.064 C ATOM 33 C LIG 1 -6.770 0.084 0.286 0.00 0.00 -0.007 C ATOM 34 C LIG 1 -6.485 -1.395 0.657 0.00 0.00 +0.056 C ATOM 35 C LIG 1 -6.045 -2.213 -0.556 0.00 0.00 +0.185 C ATOM 36 C LIG 1 -4.837 -1.616 -1.257 0.00 0.00 +0.067 C ATOM 37 C LIG 1 -3.666 -2.317 -0.566 0.00 0.00 +0.122 C ATOM 38 C LIG 1 -4.289 -3.637 -0.185 0.00 0.00 +0.312 C ATOM 39 O LIG 1 -3.703 -4.672 0.087 0.00 0.00 -0.250 OA ATOM 40 O LIG 1 -5.650 -3.523 -0.146 0.00 0.00 -0.460 OA ATOM 41 C LIG 1 -8.048 0.135 -0.583 0.00 0.00 +0.016 C ATOM 42 C LIG 1 -6.978 0.871 1.598 0.00 0.00 +0.011 C ATOM 43 C LIG 1 -7.229 2.366 1.398 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -4.730 -0.115 -1.164 0.00 0.00 -0.019 C ATOM 45 C LIG 1 -6.563 2.956 0.155 0.00 0.00 +0.007 C ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 5