REMARK Name = BDB001765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.415 1.476 1.223 0.00 0.00 +0.028 C ATOM 2 C LIG 1 2.225 0.892 1.027 0.00 0.00 +0.082 A ATOM 3 C LIG 1 0.963 1.503 1.541 0.00 0.00 +0.282 A ATOM 4 O LIG 1 0.927 2.523 2.216 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 -0.105 0.704 1.159 0.00 0.00 -0.214 N ATOM 6 N LIG 1 -1.416 1.001 1.585 0.00 0.00 -0.192 N ATOM 7 H LIG 1 -1.567 0.476 2.449 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.421 0.489 0.607 0.00 0.00 +0.179 C ATOM 9 C LIG 1 -2.095 -1.075 0.244 0.00 0.00 +0.199 C ATOM 10 N LIG 1 -0.647 -1.335 0.061 0.00 0.00 -0.225 NA ATOM 11 N LIG 1 -2.545 -1.720 1.483 0.00 0.00 -0.257 N ATOM 12 C LIG 1 -2.430 -3.144 1.712 0.00 0.00 +0.136 C ATOM 13 C LIG 1 -3.604 -0.987 2.033 0.00 0.00 +0.308 C ATOM 14 O LIG 1 -4.373 -1.383 2.894 0.00 0.00 -0.252 OA ATOM 15 N LIG 1 -3.612 0.292 1.450 0.00 0.00 -0.261 N ATOM 16 C LIG 1 -4.514 1.323 1.912 0.00 0.00 +0.136 C ATOM 17 C LIG 1 0.178 -0.454 0.485 0.00 0.00 +0.189 A ATOM 18 S LIG 1 1.895 -0.607 0.236 0.00 0.00 -0.045 S ENDROOT BRANCH 1 22 ATOM 19 C LIG 1 7.231 -0.007 -0.021 0.00 0.00 +0.120 A ATOM 20 C LIG 1 6.916 0.095 1.334 0.00 0.00 +0.046 A ATOM 21 C LIG 1 5.663 0.578 1.732 0.00 0.00 +0.011 A ATOM 22 C LIG 1 4.713 0.958 0.779 0.00 0.00 -0.024 A ATOM 23 C LIG 1 5.033 0.866 -0.578 0.00 0.00 +0.011 A ATOM 24 C LIG 1 6.284 0.382 -0.971 0.00 0.00 +0.046 A BRANCH 19 26 ATOM 25 C LIG 1 9.405 -0.878 0.385 0.00 0.00 +0.277 C ATOM 26 O LIG 1 8.411 -0.460 -0.542 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 1 22 BRANCH 9 27 ATOM 27 C LIG 1 -2.899 -1.703 -0.934 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.302 -2.688 -1.750 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -2.997 -3.283 -2.806 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.312 -2.917 -3.067 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.933 -1.962 -2.269 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.238 -1.367 -1.211 0.00 0.00 +0.008 A ENDBRANCH 9 27 BRANCH 8 33 ATOM 33 C LIG 1 -2.516 1.517 -0.536 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -2.174 1.219 -1.868 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -2.231 2.185 -2.880 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.598 3.491 -2.583 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.884 3.837 -1.270 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.829 2.867 -0.264 0.00 0.00 +0.007 A ENDBRANCH 8 33 TORSDOF 4