REMARK Name = BDB025032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.764 -0.721 0.491 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.811 0.165 -0.041 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.318 1.468 -0.520 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.127 1.314 -1.818 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.237 2.534 -0.761 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.149 2.441 0.286 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.543 1.071 0.180 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.151 0.858 0.261 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.148 1.775 0.426 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.982 1.101 0.394 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.738 -0.259 0.305 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.631 -0.425 0.165 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.448 -1.543 -0.027 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.830 -1.324 -0.100 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.393 -0.046 0.021 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.977 -0.529 0.429 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.687 -1.366 0.399 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.617 -1.317 1.629 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -3.918 -2.110 1.431 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.691 -3.334 0.537 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.208 -2.950 -0.863 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.450 -1.621 -0.904 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.482 -2.520 2.779 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.464 -3.655 3.229 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.016 -1.483 3.464 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.965 -0.627 2.999 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.203 -2.657 1.749 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.237 -1.790 1.154 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.244 1.627 0.480 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -2.281 2.887 1.254 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -3.018 1.816 -0.712 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -4.419 1.905 -0.619 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -5.209 2.065 -1.762 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -4.605 2.137 -3.014 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -5.575 2.330 -4.420 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -3.221 2.053 -3.133 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -2.433 1.892 -1.989 0.00 0.00 +0.025 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6