REMARK Name = BDB010398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.051 -2.037 1.320 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.676 -1.924 1.112 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.203 -2.448 2.049 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.499 -2.285 1.678 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.463 -1.695 0.511 0.00 0.00 +0.198 A ATOM 6 N LIG 1 -0.167 -3.055 3.184 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.488 -3.136 3.305 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.160 -1.410 0.140 0.00 0.00 -0.308 N ATOM 9 N LIG 1 -2.428 -2.668 2.453 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.022 -3.820 4.504 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.352 -3.977 4.625 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.057 -3.688 3.968 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.565 -4.629 5.774 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.652 -4.964 6.217 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.352 -4.861 6.374 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.358 -4.312 5.499 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -3.022 -1.569 0.434 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -2.730 -0.711 -0.010 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -5.039 -2.942 0.801 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -4.414 -1.543 0.910 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -5.308 -0.564 0.119 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -4.834 0.897 -0.075 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -4.556 0.581 -1.556 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -5.420 -0.679 -1.424 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 N LIG 1 2.530 -1.388 -0.259 0.00 0.00 -0.311 N ATOM 26 H LIG 1 2.455 -0.765 -1.051 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 3.840 -1.291 0.382 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 4.135 0.041 0.998 0.00 0.00 +0.015 A ATOM 29 C LIG 1 4.820 1.165 0.438 0.00 0.00 +0.097 A ATOM 30 N LIG 1 4.787 2.211 1.280 0.00 0.00 -0.174 NA ATOM 31 N LIG 1 4.158 1.752 2.370 0.00 0.00 -0.284 N ATOM 32 H LIG 1 4.045 2.379 3.161 0.00 0.00 +0.188 HD ATOM 33 C LIG 1 3.736 0.468 2.251 0.00 0.00 +0.110 A BRANCH 29 34 ATOM 34 C LIG 1 5.466 1.287 -0.865 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.171 2.377 -1.695 0.00 0.00 +0.010 A ATOM 36 C LIG 1 5.787 2.506 -2.942 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.709 1.549 -3.366 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.022 0.468 -2.542 0.00 0.00 +0.001 A ATOM 39 C LIG 1 6.407 0.341 -1.295 0.00 0.00 +0.010 A ENDBRANCH 29 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 40 ATOM 40 C LIG 1 -0.235 -0.726 -1.077 0.00 0.00 +0.128 C BRANCH 40 41 ATOM 41 C LIG 1 -0.505 0.786 -0.910 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -0.897 1.417 -2.265 0.00 0.00 +0.005 C ATOM 43 C LIG 1 0.253 2.188 -2.910 0.00 0.00 +0.003 C ATOM 44 C LIG 1 0.753 3.341 -2.019 0.00 0.00 -0.014 C ATOM 45 C LIG 1 0.081 4.666 -2.384 0.00 0.00 +0.007 C ATOM 46 C LIG 1 0.570 3.044 -0.521 0.00 0.00 +0.003 C ATOM 47 C LIG 1 0.662 1.545 -0.247 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 10