REMARK Name = BDB064967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.508 1.150 -0.653 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.082 1.356 -2.118 0.00 0.00 +0.148 C ATOM 3 C LIG 1 -1.429 1.073 -2.168 0.00 0.00 +0.163 C ATOM 4 C LIG 1 -1.688 0.190 -0.933 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.801 0.877 0.104 0.00 0.00 +0.031 C ENDROOT BRANCH 2 6 ATOM 6 O LIG 1 0.785 0.428 -2.948 0.00 0.00 -0.389 OA ATOM 7 H LIG 1 0.146 0.189 -3.652 0.00 0.00 +0.210 HD ENDBRANCH 2 6 BRANCH 3 8 ATOM 8 O LIG 1 -1.780 0.438 -3.399 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -2.737 0.261 -3.361 0.00 0.00 +0.210 HD ENDBRANCH 3 8 BRANCH 4 10 ATOM 10 N LIG 1 -3.105 0.235 -0.569 0.00 0.00 -0.323 N ATOM 11 H LIG 1 -3.742 0.285 -1.370 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 C LIG 1 -3.567 -0.758 0.313 0.00 0.00 +0.135 A ATOM 13 C LIG 1 -4.928 -1.014 0.440 0.00 0.00 +0.097 A ATOM 14 C LIG 1 -5.950 -0.476 -0.483 0.00 0.00 +0.171 C ATOM 15 C LIG 1 -7.398 -0.739 -0.149 0.00 0.00 +0.098 C ATOM 16 C LIG 1 -7.532 -2.103 0.506 0.00 0.00 +0.111 C ATOM 17 N LIG 1 -6.678 -2.165 1.674 0.00 0.00 -0.328 N ATOM 18 H LIG 1 -6.755 -2.981 2.277 0.00 0.00 +0.147 HD ATOM 19 O LIG 1 -5.623 0.152 -1.490 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -5.331 -1.897 1.429 0.00 0.00 +0.134 A ATOM 21 N LIG 1 -4.459 -2.514 2.237 0.00 0.00 -0.220 NA ATOM 22 C LIG 1 -3.167 -2.220 2.036 0.00 0.00 +0.225 A ATOM 23 N LIG 1 -2.681 -1.373 1.117 0.00 0.00 -0.220 NA ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 1 24 ATOM 24 C LIG 1 1.268 2.342 -0.054 0.00 0.00 +0.011 C BRANCH 24 25 ATOM 25 C LIG 1 2.637 2.603 -0.697 0.00 0.00 +0.035 C BRANCH 25 33 ATOM 26 C LIG 1 6.751 -0.339 2.719 0.00 0.00 +0.131 A ATOM 27 C LIG 1 7.098 -1.364 1.841 0.00 0.00 +0.058 A ATOM 28 BR LIG 1 8.378 -2.687 2.287 0.00 0.00 -0.047 Br ATOM 29 C LIG 1 6.492 -1.409 0.590 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.548 -0.434 0.248 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.251 0.563 1.200 0.00 0.00 +0.073 A ATOM 32 C LIG 1 4.312 1.530 0.865 0.00 0.00 +0.032 A ATOM 33 C LIG 1 3.662 1.542 -0.381 0.00 0.00 -0.045 A ATOM 34 C LIG 1 3.968 0.547 -1.311 0.00 0.00 +0.004 A ATOM 35 C LIG 1 4.905 -0.436 -1.000 0.00 0.00 +0.010 A ATOM 36 N LIG 1 5.842 0.606 2.409 0.00 0.00 -0.231 NA BRANCH 26 37 ATOM 37 N LIG 1 7.285 -0.241 4.005 0.00 0.00 -0.342 N ATOM 38 H LIG 1 8.297 -0.293 3.995 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 6.936 0.620 4.415 0.00 0.00 +0.144 HD ENDBRANCH 26 37 ENDBRANCH 25 33 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8