REMARK Name = BDB051522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.173 -1.252 0.422 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.935 -0.282 1.095 0.00 0.00 +0.164 A ATOM 3 C LIG 1 1.350 0.945 1.432 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.031 1.243 1.115 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -0.727 0.282 0.444 0.00 0.00 +0.066 A ATOM 6 C LIG 1 -2.043 0.665 0.172 0.00 0.00 +0.231 A ATOM 7 N LIG 1 -2.567 1.864 0.496 0.00 0.00 -0.201 NA ATOM 8 C LIG 1 -1.739 2.693 1.133 0.00 0.00 +0.225 A ATOM 9 N LIG 1 -0.465 2.438 1.463 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.153 -0.966 0.098 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.071 -3.435 -0.548 0.00 0.00 +0.277 C ATOM 12 O LIG 1 1.812 -2.429 0.127 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 2 13 ATOM 13 O LIG 1 3.229 -0.631 1.388 0.00 0.00 -0.488 OA BRANCH 13 14 ATOM 14 C LIG 1 4.083 0.366 1.943 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 5.493 -0.205 2.097 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 6.110 -0.572 0.739 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 N LIG 1 7.454 -1.174 0.857 0.00 0.00 -0.300 NA ATOM 18 C LIG 1 8.469 -0.229 1.360 0.00 0.00 +0.100 C ATOM 19 C LIG 1 8.803 0.960 0.419 0.00 0.00 +0.099 C ATOM 20 N LIG 1 8.554 0.693 -1.011 0.00 0.00 -0.303 NA ATOM 21 C LIG 1 9.341 1.573 -1.865 0.00 0.00 +0.105 C ATOM 22 C LIG 1 8.784 -0.725 -1.317 0.00 0.00 +0.099 C ATOM 23 C LIG 1 7.905 -1.683 -0.464 0.00 0.00 +0.100 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 6 24 ATOM 24 O LIG 1 -2.834 -0.246 -0.528 0.00 0.00 -0.437 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.195 -0.092 -0.442 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -4.871 -0.196 0.772 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -6.267 -0.091 0.806 0.00 0.00 +0.014 A ATOM 28 C LIG 1 -7.008 0.102 -0.373 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -6.301 0.174 -1.588 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -4.907 0.071 -1.626 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 -8.483 0.218 -0.403 0.00 0.00 +0.109 A ATOM 32 S LIG 1 -9.416 0.385 1.036 0.00 0.00 -0.067 S ATOM 33 C LIG 1 -10.864 0.455 0.113 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -10.541 0.350 -1.239 0.00 0.00 +0.079 A ATOM 35 C LIG 1 -11.581 0.385 -2.189 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -12.907 0.522 -1.765 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -13.206 0.625 -0.410 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -12.191 0.593 0.552 0.00 0.00 +0.017 A ATOM 39 N LIG 1 -9.191 0.220 -1.516 0.00 0.00 -0.239 NA ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 9