REMARK Name = BDB020676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.378 -1.404 -0.609 0.00 0.00 +0.044 A ATOM 2 N LIG 1 -1.034 -1.404 -1.998 0.00 0.00 -0.317 N ATOM 3 C LIG 1 0.279 -1.399 -2.474 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.269 -1.409 -3.854 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.077 -1.402 -4.240 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -1.666 -1.389 -6.017 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 1.330 -1.397 -1.526 0.00 0.00 +0.039 A ATOM 8 C LIG 1 1.037 -1.368 -0.213 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -1.858 -1.393 -3.114 0.00 0.00 +0.107 A ATOM 10 C LIG 1 -0.350 -1.353 0.290 0.00 0.00 -0.017 A ATOM 11 C LIG 1 -0.481 -1.234 1.786 0.00 0.00 +0.046 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 2.218 -1.400 0.703 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.003 -0.278 0.617 0.00 0.00 -0.307 N ATOM 14 H LIG 1 2.681 0.508 0.063 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 2.414 -2.334 1.470 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.106 -0.036 1.517 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 C LIG 1 5.306 0.371 0.717 0.00 0.00 +0.037 A ATOM 18 C LIG 1 5.318 1.807 0.283 0.00 0.00 +0.254 A ATOM 19 O LIG 1 4.370 2.558 0.498 0.00 0.00 -0.268 OA ATOM 20 N LIG 1 6.435 2.239 -0.385 0.00 0.00 -0.326 N ATOM 21 H LIG 1 6.423 3.212 -0.666 0.00 0.00 +0.169 HD ATOM 22 C LIG 1 7.511 1.444 -0.696 0.00 0.00 +0.016 A ATOM 23 C LIG 1 8.643 2.086 -1.436 0.00 0.00 +0.063 C ATOM 24 C LIG 1 7.495 0.154 -0.328 0.00 0.00 +0.024 A ATOM 25 C LIG 1 6.365 -0.408 0.399 0.00 0.00 -0.039 A ATOM 26 C LIG 1 6.490 -1.870 0.731 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.883 -1.520 -0.284 0.00 0.00 +0.101 C ATOM 28 C LIG 1 -3.282 -2.248 1.014 0.00 0.00 +0.031 C BRANCH 27 32 ATOM 29 N LIG 1 -5.545 1.679 0.792 0.00 0.00 -0.300 NA ATOM 30 C LIG 1 -5.872 0.266 0.505 0.00 0.00 +0.100 C ATOM 31 C LIG 1 -5.061 -0.379 -0.645 0.00 0.00 +0.100 C ATOM 32 N LIG 1 -3.598 -0.252 -0.523 0.00 0.00 -0.292 NA ATOM 33 C LIG 1 -3.211 0.863 0.356 0.00 0.00 +0.100 C ATOM 34 C LIG 1 -4.210 2.036 0.266 0.00 0.00 +0.100 C BRANCH 29 36 ATOM 35 C LIG 1 -7.823 2.601 1.153 0.00 0.00 +0.020 C ATOM 36 C LIG 1 -6.556 2.623 0.303 0.00 0.00 +0.081 C ENDBRANCH 29 36 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 6