REMARK Name = BDB001342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.523 -0.210 -0.625 0.00 0.00 -0.020 A ATOM 2 C LIG 1 -0.140 -0.804 -1.869 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.075 -0.227 -2.259 0.00 0.00 +0.051 A ATOM 4 C LIG 1 1.714 -0.585 -3.459 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.103 -1.551 -4.263 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -0.100 -2.144 -3.899 0.00 0.00 +0.016 A ATOM 7 BR LIG 1 1.937 -2.061 -5.885 0.00 0.00 -0.050 Br ATOM 8 N LIG 1 1.430 0.668 -1.268 0.00 0.00 -0.342 N ATOM 9 C LIG 1 -0.730 -1.777 -2.705 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.464 0.696 -0.294 0.00 0.00 +0.091 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.757 -0.496 0.175 0.00 0.00 +0.071 C BRANCH 11 12 ATOM 12 CA LIG 1 -2.889 0.506 -0.074 0.00 0.00 +0.186 C BRANCH 12 15 ATOM 13 O LIG 1 -3.089 1.409 2.589 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -4.028 0.771 2.122 0.00 0.00 +0.248 C ATOM 15 N LIG 1 -4.010 0.277 0.842 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -4.788 -0.281 0.503 0.00 0.00 +0.150 HD BRANCH 14 17 ATOM 17 C LIG 1 -5.234 0.487 2.958 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -6.463 0.035 2.451 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -7.534 -0.236 3.315 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -7.401 -0.016 4.685 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.198 0.463 5.197 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.122 0.712 4.340 0.00 0.00 +0.017 A BRANCH 18 23 ATOM 23 O LIG 1 -6.634 -0.217 1.111 0.00 0.00 -0.455 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.409 0.661 0.380 0.00 0.00 +0.128 A ATOM 25 C LIG 1 -7.724 1.967 0.764 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -8.498 2.772 -0.076 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -8.948 2.281 -1.301 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.619 0.985 -1.694 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.847 0.178 -0.856 0.00 0.00 +0.046 A ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 14 17 ENDBRANCH 12 15 BRANCH 12 30 ATOM 30 C LIG 1 -3.437 0.341 -1.486 0.00 0.00 +0.326 C ATOM 31 O LIG 1 -4.208 -0.535 -1.857 0.00 0.00 -0.249 OA BRANCH 30 32 ATOM 32 OXT LIG 1 -3.004 1.280 -2.350 0.00 0.00 -0.479 OA ATOM 33 HXT LIG 1 -3.413 1.038 -3.206 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 12 30 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 8 34 ATOM 34 C LIG 1 2.618 1.515 -1.258 0.00 0.00 +0.157 C BRANCH 34 35 ATOM 35 C LIG 1 3.739 0.893 -0.463 0.00 0.00 -0.028 A ATOM 36 C LIG 1 4.675 0.051 -1.079 0.00 0.00 +0.009 A ATOM 37 C LIG 1 5.708 -0.536 -0.339 0.00 0.00 +0.046 A ATOM 38 C LIG 1 5.815 -0.296 1.030 0.00 0.00 +0.121 A ATOM 39 C LIG 1 4.891 0.548 1.647 0.00 0.00 +0.046 A ATOM 40 C LIG 1 3.858 1.134 0.912 0.00 0.00 +0.009 A BRANCH 38 41 ATOM 41 O LIG 1 6.780 -0.794 1.861 0.00 0.00 -0.487 OA BRANCH 41 42 ATOM 42 C LIG 1 7.544 -1.916 1.409 0.00 0.00 +0.264 C BRANCH 42 43 ATOM 43 C LIG 1 8.778 -1.529 0.624 0.00 0.00 -0.010 A ATOM 44 C LIG 1 9.305 -2.416 -0.327 0.00 0.00 +0.007 A ATOM 45 C LIG 1 10.459 -2.089 -1.041 0.00 0.00 +0.000 A ATOM 46 C LIG 1 11.105 -0.877 -0.805 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.602 0.006 0.147 0.00 0.00 +0.000 A ATOM 48 C LIG 1 9.449 -0.321 0.863 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 13