REMARK Name = BDB037696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.833 -1.782 1.237 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.186 -1.135 0.510 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.653 0.138 0.833 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.601 0.483 -0.159 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.759 -0.538 -1.010 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.164 0.851 2.058 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.321 0.493 2.244 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -0.960 -1.534 -0.565 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.487 -1.040 2.257 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.251 -1.575 3.067 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.333 1.744 -0.367 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.711 1.654 -0.506 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.528 0.479 -0.419 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.912 0.846 -0.889 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.872 2.297 -1.305 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.113 -0.195 -1.623 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.535 2.846 -0.749 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.754 2.827 -0.441 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.768 3.602 0.500 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.981 4.185 1.482 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -1.130 -2.787 -1.291 0.00 0.00 +0.114 C ATOM 22 C LIG 1 0.054 -3.198 -2.160 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -0.287 -4.436 -2.989 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -1.331 -5.234 -2.431 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -1.312 -5.281 -1.009 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -1.728 -3.926 -0.454 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.181 1.039 1.182 0.00 0.00 -0.299 N ATOM 28 H LIG 1 1.909 0.838 0.226 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.451 1.498 1.430 0.00 0.00 +0.248 C ATOM 30 O LIG 1 3.894 1.639 2.564 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.291 1.877 0.265 0.00 0.00 +0.073 A ATOM 32 C LIG 1 4.152 1.442 -1.054 0.00 0.00 +0.056 A ATOM 33 CL LIG 1 2.962 0.296 -1.573 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 5.026 1.908 -2.043 0.00 0.00 +0.043 A ATOM 35 C LIG 1 6.030 2.798 -1.691 0.00 0.00 +0.040 A ATOM 36 C LIG 1 6.981 3.318 -2.727 0.00 0.00 +0.065 C ATOM 37 N LIG 1 6.198 3.224 -0.422 0.00 0.00 -0.259 NA ATOM 38 C LIG 1 5.338 2.756 0.519 0.00 0.00 +0.125 A ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 39 ATOM 39 C LIG 1 -0.368 2.344 2.141 0.00 0.00 -0.001 C ATOM 40 C LIG 1 -1.626 2.925 2.743 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -0.326 3.034 3.485 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 2.700 -3.239 0.492 0.00 0.00 +0.025 C ATOM 43 C LIG 1 1.305 -3.152 1.105 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 7