REMARK Name = BDB050562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.167 0.029 -0.877 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.677 1.069 -1.206 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.689 1.349 -2.180 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.013 -0.688 0.111 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.954 1.194 -0.512 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.939 0.217 -1.187 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.963 -0.200 -0.372 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.975 0.066 0.603 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.812 -0.137 -2.358 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.934 -1.197 -0.800 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -5.295 -2.090 0.387 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -4.259 -2.789 1.041 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.520 -3.604 2.145 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.822 -3.744 2.612 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.863 -3.078 1.970 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.604 -2.261 0.864 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -6.099 -0.523 -1.516 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -6.574 -1.058 -2.724 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -7.645 -0.465 -3.395 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.259 0.670 -2.869 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.803 1.212 -1.669 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.730 0.623 -0.997 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.507 2.619 -0.593 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -1.581 3.695 -0.014 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -1.371 3.566 1.496 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -0.466 4.684 2.018 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -0.328 4.611 3.470 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -0.104 3.656 3.744 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -1.224 4.822 3.905 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.351 -0.190 -1.842 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 0.881 -0.719 -3.203 0.00 0.00 +0.018 C ATOM 32 C LIG 1 2.011 -0.901 -4.217 0.00 0.00 +0.006 C ATOM 33 C LIG 1 1.358 -1.710 -5.334 0.00 0.00 +0.000 C ATOM 34 C LIG 1 0.255 -2.533 -4.664 0.00 0.00 +0.000 C ATOM 35 C LIG 1 0.237 -2.108 -3.196 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 3.539 -0.717 -0.797 0.00 0.00 +0.234 C ATOM 37 N LIG 1 2.267 -1.102 -1.162 0.00 0.00 -0.302 N ATOM 38 H LIG 1 1.814 -1.843 -0.635 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 4.075 0.303 -1.224 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 4.216 -1.656 0.216 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 6.521 -2.405 0.670 0.00 0.00 +0.213 C ATOM 42 N LIG 1 5.658 -1.447 0.193 0.00 0.00 -0.304 N ATOM 43 H LIG 1 5.973 -0.482 0.135 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 6.150 -3.532 0.982 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 8.901 -3.007 1.240 0.00 0.00 +0.013 C ATOM 46 C LIG 1 7.957 -1.926 0.750 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 3.605 -1.480 1.617 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 3.837 -0.105 2.176 0.00 0.00 +0.082 A ATOM 49 S LIG 1 2.573 1.062 2.205 0.00 0.00 -0.072 S ATOM 50 C LIG 1 3.646 2.212 2.905 0.00 0.00 +0.039 A ATOM 51 C LIG 1 4.893 1.614 3.089 0.00 0.00 +0.078 A ATOM 52 C LIG 1 5.934 2.373 3.663 0.00 0.00 +0.029 A ATOM 53 C LIG 1 5.707 3.703 4.029 0.00 0.00 +0.002 A ATOM 54 C LIG 1 4.459 4.280 3.827 0.00 0.00 +0.001 A ATOM 55 C LIG 1 3.406 3.547 3.269 0.00 0.00 +0.017 A ATOM 56 N LIG 1 4.985 0.297 2.674 0.00 0.00 -0.244 NA ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18