REMARK Name = BDB052968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.928 -0.966 0.717 0.00 0.00 -0.283 NA ATOM 2 C LIG 1 -0.723 -0.363 -0.637 0.00 0.00 +0.175 C ATOM 3 C LIG 1 -1.166 -1.273 -1.789 0.00 0.00 -0.018 A ATOM 4 C LIG 1 -1.490 -2.625 -1.567 0.00 0.00 -0.041 A ATOM 5 C LIG 1 -1.899 -3.434 -2.637 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.951 -2.920 -3.931 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.595 -1.595 -4.166 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.435 -3.196 -0.176 0.00 0.00 +0.051 C ATOM 9 C LIG 1 -1.201 -0.779 -3.105 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.518 -2.373 0.733 0.00 0.00 +0.090 C ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.504 0.985 -0.699 0.00 0.00 +0.239 C ATOM 12 N LIG 1 -2.783 0.874 -0.179 0.00 0.00 -0.283 N ATOM 13 H LIG 1 -2.988 -0.033 0.240 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 -1.002 1.998 -1.181 0.00 0.00 -0.273 OA BRANCH 12 15 ATOM 15 C LIG 1 -3.794 1.851 -0.089 0.00 0.00 +0.052 A ATOM 16 C LIG 1 -5.003 1.508 0.549 0.00 0.00 +0.064 A ATOM 17 CL LIG 1 -5.240 -0.074 1.215 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -6.044 2.430 0.667 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -5.884 3.709 0.145 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -7.159 4.855 0.284 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.697 4.068 -0.490 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -3.655 3.141 -0.607 0.00 0.00 +0.026 A ENDBRANCH 12 15 ENDBRANCH 2 11 BRANCH 1 23 ATOM 23 C LIG 1 -0.318 -0.184 1.812 0.00 0.00 +0.120 C BRANCH 23 29 ATOM 24 C LIG 1 4.353 -1.800 2.881 0.00 0.00 +0.047 C ATOM 25 C LIG 1 3.443 -0.768 2.279 0.00 0.00 -0.008 A ATOM 26 C LIG 1 3.964 0.385 1.678 0.00 0.00 +0.124 A ATOM 27 C LIG 1 3.112 1.366 1.169 0.00 0.00 +0.046 A ATOM 28 C LIG 1 1.730 1.178 1.208 0.00 0.00 +0.008 A ATOM 29 C LIG 1 1.183 0.015 1.769 0.00 0.00 -0.033 A ATOM 30 C LIG 1 2.052 -0.944 2.314 0.00 0.00 +0.011 A BRANCH 26 31 ATOM 31 O LIG 1 5.324 0.554 1.665 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 5.853 0.631 0.345 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 6.236 2.039 -0.105 0.00 0.00 +0.343 C ATOM 34 O LIG 1 6.091 3.061 0.548 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 6.773 2.061 -1.353 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 6.838 1.188 -1.783 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 8