REMARK Name = BDB055421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.288 0.429 0.095 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.506 0.388 0.864 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.749 -0.067 0.373 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.905 -0.589 -1.034 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -3.864 -0.081 1.254 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -3.717 0.410 2.565 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.495 0.890 3.022 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.395 0.874 2.174 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 -5.181 -0.607 0.859 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -6.248 0.257 0.584 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -7.497 -0.250 0.215 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -7.707 -1.627 0.115 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -6.653 -2.497 0.391 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -5.401 -1.989 0.761 0.00 0.00 +0.012 A BRANCH 12 15 ATOM 15 O LIG 1 -8.973 -1.987 -0.256 0.00 0.00 -0.495 OA ATOM 16 C LIG 1 -9.231 -3.379 -0.387 0.00 0.00 +0.277 C ENDBRANCH 12 15 ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 0.414 -1.081 -0.290 0.00 0.00 +0.075 S ATOM 18 O LIG 1 0.037 -1.412 -1.647 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 0.187 -2.017 0.793 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 2.167 -0.667 -0.221 0.00 0.00 +0.112 A ATOM 21 C LIG 1 3.042 -0.687 -1.333 0.00 0.00 -0.017 A ATOM 22 C LIG 1 2.586 -1.163 -2.689 0.00 0.00 +0.046 C ATOM 23 C LIG 1 4.380 -0.241 -1.143 0.00 0.00 -0.004 A ATOM 24 C LIG 1 5.346 -0.137 -2.300 0.00 0.00 +0.048 C ATOM 25 C LIG 1 4.824 0.081 0.154 0.00 0.00 +0.125 A ATOM 26 C LIG 1 3.952 0.078 1.240 0.00 0.00 +0.048 A ATOM 27 C LIG 1 2.628 -0.294 1.054 0.00 0.00 +0.032 A BRANCH 25 28 ATOM 28 O LIG 1 6.125 0.467 0.352 0.00 0.00 -0.478 OA BRANCH 28 29 ATOM 29 C LIG 1 6.880 -0.516 1.073 0.00 0.00 +0.278 C ATOM 30 C LIG 1 7.591 0.207 2.212 0.00 0.00 +0.064 C BRANCH 29 31 ATOM 31 C LIG 1 7.925 -1.191 0.175 0.00 0.00 +0.346 C ATOM 32 O LIG 1 8.251 -0.818 -0.942 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 8.489 -2.290 0.742 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 8.142 -2.524 1.623 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 -0.142 1.532 -0.890 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 0.525 2.736 -0.222 0.00 0.00 +0.020 C BRANCH 36 38 ATOM 37 C LIG 1 -0.299 4.484 -1.886 0.00 0.00 +0.004 C ATOM 38 C LIG 1 0.902 3.841 -1.210 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12