REMARK Name = BDB035755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.480 1.061 -0.869 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.144 0.622 0.305 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.294 -0.007 1.251 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.536 1.085 0.250 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.551 0.888 1.168 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.815 1.430 0.886 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.998 2.174 -0.305 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.953 2.368 -1.230 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.718 1.803 -0.925 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.438 1.836 -1.696 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.016 -0.233 -0.852 0.00 0.00 -0.033 A ATOM 12 C LIG 1 -2.672 -0.005 -0.495 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.829 0.824 -1.251 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.361 1.413 -2.406 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.691 1.193 -2.773 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -4.312 1.942 -4.194 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.518 0.381 -2.006 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 18 C LIG 1 -4.881 -1.151 0.011 0.00 0.00 +0.094 C BRANCH 18 21 ATOM 19 C LIG 1 -5.286 1.000 2.220 0.00 0.00 +0.151 C ATOM 20 N LIG 1 -6.314 0.447 1.379 0.00 0.00 -0.320 N ATOM 21 C LIG 1 -6.178 -0.502 0.394 0.00 0.00 +0.141 A ATOM 22 N LIG 1 -7.363 -0.703 -0.148 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -8.275 0.103 0.487 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 -7.631 0.789 1.400 0.00 0.00 +0.224 A ENDBRANCH 18 21 BRANCH 18 25 ATOM 25 C LIG 1 -4.971 -2.515 -0.672 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -5.864 -3.608 -0.059 0.00 0.00 +0.166 C ATOM 27 O LIG 1 -6.238 -4.062 -1.390 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -5.811 -2.780 -1.935 0.00 0.00 +0.166 C ENDBRANCH 18 25 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 3.155 3.148 -2.501 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.287 4.192 -2.605 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.401 3.678 -2.630 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.950 2.385 -3.610 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 4.962 1.266 1.862 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 5.093 -0.101 2.378 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 5.336 -0.042 3.368 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 6.026 -0.933 1.596 0.00 0.00 +0.017 C ATOM 37 C LIG 1 6.285 -2.228 2.426 0.00 0.00 +0.022 C ATOM 38 C LIG 1 7.789 -2.034 2.139 0.00 0.00 +0.004 C ATOM 39 C LIG 1 7.494 -0.535 1.923 0.00 0.00 +0.022 C ATOM 40 C LIG 1 5.638 -1.175 0.149 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8