REMARK Name = BDB058961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.168 0.661 1.577 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.653 0.334 0.510 0.00 0.00 +0.249 C ATOM 3 N LIG 1 1.301 0.045 0.369 0.00 0.00 -0.294 N ATOM 4 C LIG 1 0.429 0.229 1.535 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -0.818 -0.675 1.530 0.00 0.00 +0.127 C ATOM 6 N LIG 1 -1.553 -0.572 0.267 0.00 0.00 -0.297 N ATOM 7 C LIG 1 -0.828 -0.142 -0.929 0.00 0.00 +0.127 C ATOM 8 C LIG 1 0.661 -0.516 -0.831 0.00 0.00 +0.127 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 3.555 0.210 -0.646 0.00 0.00 +0.072 A ATOM 10 C LIG 1 3.433 1.054 -1.746 0.00 0.00 +0.135 A ATOM 11 F LIG 1 2.446 1.960 -1.813 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.329 0.960 -2.806 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.379 0.038 -2.748 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.551 -0.783 -1.620 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.618 -0.700 -0.573 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 6.708 -1.754 -1.536 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 8.057 -1.111 -1.840 0.00 0.00 +0.074 A ATOM 18 C LIG 1 8.725 -0.259 -0.820 0.00 0.00 +0.011 A ATOM 19 C LIG 1 9.947 0.313 -1.174 0.00 0.00 +0.050 A ATOM 20 C LIG 1 10.637 1.139 -0.277 0.00 0.00 +0.014 A ATOM 21 C LIG 1 10.097 1.395 0.983 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.875 0.825 1.343 0.00 0.00 +0.001 A ATOM 23 C LIG 1 10.507 0.050 -2.511 0.00 0.00 +0.272 A ATOM 24 O LIG 1 11.579 0.530 -2.865 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 9.759 -0.762 -3.329 0.00 0.00 -0.242 N ATOM 26 H LIG 1 10.130 -0.952 -4.256 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 8.190 -0.002 0.448 0.00 0.00 +0.010 A ATOM 28 N LIG 1 8.564 -1.332 -3.019 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 9 BRANCH 6 29 ATOM 29 C LIG 1 -2.924 -0.397 0.290 0.00 0.00 +0.223 A ATOM 30 N LIG 1 -3.524 0.064 -0.805 0.00 0.00 -0.181 NA ATOM 31 C LIG 1 -4.840 0.229 -0.773 0.00 0.00 +0.223 A ATOM 32 N LIG 1 -5.572 -0.068 0.292 0.00 0.00 -0.194 NA ATOM 33 C LIG 1 -4.909 -0.540 1.345 0.00 0.00 +0.167 A ATOM 34 N LIG 1 -3.589 -0.713 1.391 0.00 0.00 -0.194 NA BRANCH 33 35 ATOM 35 C LIG 1 -5.695 -0.891 2.549 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -7.091 -0.684 2.593 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -7.841 -1.020 3.740 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.178 -1.563 4.837 0.00 0.00 +0.046 A ATOM 39 N LIG 1 -8.126 -1.797 5.809 0.00 0.00 -0.361 N ATOM 40 H LIG 1 -7.929 -2.191 6.719 0.00 0.00 +0.165 HD ATOM 41 C LIG 1 -9.365 -1.425 5.360 0.00 0.00 +0.083 A ATOM 42 C LIG 1 -5.800 -1.789 4.845 0.00 0.00 +0.027 A ATOM 43 C LIG 1 -9.220 -0.939 4.080 0.00 0.00 +0.027 A ATOM 44 C LIG 1 -5.082 -1.445 3.691 0.00 0.00 +0.013 A ENDBRANCH 33 35 BRANCH 31 45 ATOM 45 N LIG 1 -5.480 0.704 -1.901 0.00 0.00 -0.295 N ATOM 46 C LIG 1 -6.889 1.089 -1.777 0.00 0.00 +0.136 C ATOM 47 C LIG 1 -7.427 1.518 -3.151 0.00 0.00 +0.179 C ATOM 48 O LIG 1 -6.715 2.616 -3.746 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 -5.363 2.743 -3.277 0.00 0.00 +0.179 C ATOM 50 C LIG 1 -4.700 1.398 -2.930 0.00 0.00 +0.136 C ENDBRANCH 31 45 ENDBRANCH 6 29 TORSDOF 6