REMARK Name = BDB005298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.250 0.534 1.017 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.329 -0.417 0.172 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.517 0.123 -0.212 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.705 -0.238 -1.010 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.458 1.052 -0.909 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.848 1.977 -0.009 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -3.273 3.036 0.422 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.604 1.348 0.362 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.516 1.620 1.114 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.549 1.381 -1.770 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.809 2.706 -2.170 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.946 3.688 -1.868 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.894 3.018 -2.996 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.186 4.644 -3.491 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.739 2.012 -3.456 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.481 0.691 -3.104 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.393 0.380 -2.280 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.420 -1.446 -0.427 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.383 -2.673 -1.116 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.004 -3.806 -0.587 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.669 -3.725 0.634 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.434 -5.122 1.282 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.717 -2.521 1.332 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.094 -1.387 0.807 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 1.665 -0.308 2.904 0.00 0.00 +0.131 A ATOM 26 C LIG 1 1.531 0.408 1.705 0.00 0.00 +0.060 A ATOM 27 C LIG 1 2.646 1.084 1.193 0.00 0.00 +0.028 A ATOM 28 C LIG 1 3.889 0.976 1.829 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.017 0.235 3.007 0.00 0.00 +0.016 A ATOM 30 C LIG 1 2.904 -0.416 3.540 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.074 1.693 1.303 0.00 0.00 +0.247 C ATOM 32 N LIG 1 5.407 1.548 -0.038 0.00 0.00 -0.293 N ATOM 33 C LIG 1 4.929 0.478 -0.919 0.00 0.00 +0.136 C ATOM 34 C LIG 1 6.007 0.079 -1.934 0.00 0.00 +0.179 C ATOM 35 O LIG 1 6.438 1.168 -2.760 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 6.405 2.447 -2.105 0.00 0.00 +0.179 C ATOM 37 C LIG 1 6.496 2.362 -0.579 0.00 0.00 +0.136 C ATOM 38 O LIG 1 5.716 2.396 2.079 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 40 ATOM 39 C LIG 1 -0.060 -0.102 4.401 0.00 0.00 +0.277 C ATOM 40 O LIG 1 0.593 -0.959 3.459 0.00 0.00 -0.494 OA ENDBRANCH 25 40 ENDBRANCH 1 26 BRANCH 2 41 ATOM 41 C LIG 1 0.178 -1.711 -0.268 0.00 0.00 +0.083 C ATOM 42 C LIG 1 -0.008 -2.806 0.779 0.00 0.00 +0.030 C ATOM 43 C LIG 1 1.610 -1.681 -0.800 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 6