REMARK Name = BDB002890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.481 -0.249 -0.841 0.00 0.00 +0.220 A ATOM 2 N LIG 1 0.261 -0.649 -1.232 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -0.695 0.294 -1.418 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -2.007 -0.203 -1.885 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -3.247 0.375 -1.503 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -3.287 1.449 -0.447 0.00 0.00 +0.081 C ATOM 7 N LIG 1 -2.531 2.499 -0.424 0.00 0.00 -0.278 NA ATOM 8 C LIG 1 -1.503 2.664 -1.439 0.00 0.00 +0.181 C ATOM 9 C LIG 1 -4.441 -0.090 -2.094 0.00 0.00 +0.051 A ATOM 10 CL LIG 1 -5.989 0.641 -1.831 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -4.421 -1.157 -2.999 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -3.220 -1.764 -3.338 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -2.031 -1.285 -2.794 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -0.437 1.639 -1.248 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.839 1.952 -0.846 0.00 0.00 +0.122 A ATOM 16 N LIG 1 1.805 1.036 -0.646 0.00 0.00 -0.222 NA ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 -4.222 1.282 0.708 0.00 0.00 +0.077 A ATOM 18 C LIG 1 -4.258 0.091 1.458 0.00 0.00 +0.132 A ATOM 19 C LIG 1 -5.148 -0.002 2.537 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.976 1.074 2.875 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.923 2.253 2.139 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -5.047 2.354 1.063 0.00 0.00 +0.136 A ATOM 23 F LIG 1 -5.050 3.493 0.353 0.00 0.00 -0.205 F BRANCH 18 24 ATOM 24 O LIG 1 -3.400 -0.907 1.083 0.00 0.00 -0.494 OA ATOM 25 C LIG 1 -3.312 -2.058 1.914 0.00 0.00 +0.277 C ENDBRANCH 18 24 ENDBRANCH 6 17 BRANCH 1 26 ATOM 26 N LIG 1 2.400 -1.279 -0.663 0.00 0.00 -0.283 N ATOM 27 H LIG 1 1.936 -2.156 -0.848 0.00 0.00 +0.155 HD BRANCH 26 32 ATOM 28 C LIG 1 5.811 -0.326 0.591 0.00 0.00 +0.136 A ATOM 29 C LIG 1 6.428 -1.589 0.618 0.00 0.00 +0.100 A ATOM 30 C LIG 1 5.689 -2.714 0.221 0.00 0.00 +0.020 A ATOM 31 C LIG 1 4.361 -2.588 -0.195 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.727 -1.341 -0.223 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.473 -0.221 0.169 0.00 0.00 +0.069 A BRANCH 28 35 ATOM 34 C LIG 1 5.951 2.038 0.969 0.00 0.00 +0.277 C ATOM 35 O LIG 1 6.569 0.752 0.986 0.00 0.00 -0.494 OA ENDBRANCH 28 35 BRANCH 29 36 ATOM 36 C LIG 1 7.840 -1.846 1.044 0.00 0.00 +0.340 C ATOM 37 O LIG 1 8.324 -2.968 1.052 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.552 -0.764 1.419 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.035 0.066 1.362 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 26 32 ENDBRANCH 1 26 TORSDOF 7