REMARK Name = BDB013804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.065 -0.848 -1.894 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.116 -1.624 -2.567 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.305 -1.905 -3.865 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.013 -2.129 -1.919 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.821 -2.930 -2.627 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.261 -1.874 -0.562 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.306 -1.080 0.124 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.846 -0.598 -0.530 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.467 -0.821 1.585 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -0.047 0.408 2.061 0.00 0.00 -0.308 N ATOM 11 H LIG 1 0.259 1.144 1.419 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -0.955 -1.700 2.291 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -0.091 0.737 3.455 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -0.153 2.166 3.916 0.00 0.00 +0.024 C ATOM 15 C LIG 1 1.105 1.372 4.105 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -2.416 -2.326 0.116 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -2.256 -2.451 1.127 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.700 -2.733 -0.288 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.434 -3.594 0.548 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -3.909 -3.971 1.723 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -5.696 -4.074 0.201 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -6.254 -3.691 -1.014 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -8.126 -4.407 -1.570 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -5.560 -2.829 -1.863 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.292 -2.353 -1.496 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 2.279 -0.367 -2.666 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 3.395 2.849 -1.030 0.00 0.00 +0.175 A ATOM 28 C LIG 1 2.706 1.976 -1.863 0.00 0.00 +0.168 A ATOM 29 F LIG 1 1.590 2.377 -2.489 0.00 0.00 -0.202 F ATOM 30 C LIG 1 3.132 0.652 -1.953 0.00 0.00 -0.003 A ATOM 31 C LIG 1 4.287 0.282 -1.252 0.00 0.00 +0.026 A ATOM 32 C LIG 1 4.925 1.234 -0.464 0.00 0.00 +0.113 A ATOM 33 N LIG 1 4.481 2.504 -0.305 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 2.822 4.105 -0.672 0.00 0.00 -0.187 N ATOM 35 H LIG 1 2.225 4.460 -1.423 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 1.863 3.990 0.703 0.00 0.00 +0.108 S ATOM 37 O LIG 1 1.149 2.733 0.691 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 1.199 5.259 0.866 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 3.068 3.908 1.846 0.00 0.00 -0.191 NA ATOM 40 H LIG 1 3.740 3.179 1.588 0.00 0.00 +0.146 HD ATOM 41 H LIG 1 3.506 4.818 1.974 0.00 0.00 +0.146 HD ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9