REMARK Name = BDB040152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.870 1.761 0.362 0.00 0.00 -0.039 A ATOM 2 C LIG 1 2.619 1.141 0.126 0.00 0.00 +0.027 A ATOM 3 C LIG 1 2.039 1.034 -1.150 0.00 0.00 +0.037 A ATOM 4 C LIG 1 2.753 1.564 -2.232 0.00 0.00 +0.023 A ATOM 5 C LIG 1 3.989 2.182 -2.043 0.00 0.00 +0.002 A ATOM 6 C LIG 1 4.534 2.278 -0.765 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.779 0.407 -1.353 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -0.069 -0.105 -0.365 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.040 -0.135 0.846 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.239 -0.666 -1.052 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -1.079 -0.477 -2.417 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.046 -0.932 -3.289 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -3.175 -1.580 -2.773 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -3.342 -1.758 -1.380 0.00 0.00 -0.031 A ATOM 15 CL LIG 1 -1.879 -0.722 -4.986 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -2.343 -1.298 -0.507 0.00 0.00 +0.018 A ATOM 17 C LIG 1 0.200 0.235 -2.681 0.00 0.00 +0.151 C BRANCH 14 18 ATOM 18 C LIG 1 -4.561 -2.476 -0.843 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 N LIG 1 -5.215 -1.748 0.248 0.00 0.00 -0.307 NA ATOM 20 H LIG 1 -5.468 -2.420 0.972 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 -6.340 -0.908 -0.200 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -7.577 -1.801 -0.507 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -8.411 -0.842 0.368 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -7.100 -0.445 1.081 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -5.983 0.207 -1.164 0.00 0.00 +0.027 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 C LIG 1 4.511 1.864 1.841 0.00 0.00 +0.013 C ATOM 27 C LIG 1 3.521 2.071 3.042 0.00 0.00 +0.087 C ATOM 28 C LIG 1 4.492 3.110 3.631 0.00 0.00 +0.251 C ATOM 29 F LIG 1 5.367 2.645 4.551 0.00 0.00 -0.206 F ATOM 30 F LIG 1 3.924 4.216 4.160 0.00 0.00 -0.206 F ATOM 31 C LIG 1 5.072 3.282 2.213 0.00 0.00 +0.087 C BRANCH 26 32 ATOM 32 C LIG 1 5.579 0.759 2.035 0.00 0.00 +0.088 C BRANCH 32 35 ATOM 33 C LIG 1 5.410 -1.400 -0.269 0.00 0.00 +0.151 C ATOM 34 N LIG 1 4.936 -1.524 1.082 0.00 0.00 -0.320 N ATOM 35 C LIG 1 5.010 -0.617 2.107 0.00 0.00 +0.134 A ATOM 36 N LIG 1 4.510 -1.177 3.192 0.00 0.00 -0.135 NA ATOM 37 N LIG 1 4.082 -2.441 2.870 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 4.332 -2.631 1.598 0.00 0.00 +0.224 A ENDBRANCH 32 35 ENDBRANCH 26 32 ENDBRANCH 1 26 TORSDOF 7