REMARK Name = BDB047427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.121 -0.743 -0.033 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.159 -0.938 -0.537 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.284 -0.691 0.268 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.166 -0.233 1.592 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.137 -0.063 2.082 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.261 -0.310 1.282 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.321 -0.001 2.430 0.00 0.00 -0.264 N ATOM 8 C LIG 1 3.658 -0.413 1.948 0.00 0.00 +0.121 C ATOM 9 C LIG 1 4.589 -0.792 3.117 0.00 0.00 +0.106 C ATOM 10 N LIG 1 4.701 0.316 4.064 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 5.329 0.057 4.825 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 3.375 0.614 4.625 0.00 0.00 +0.178 C ATOM 13 C LIG 1 2.258 0.806 3.583 0.00 0.00 +0.234 C ATOM 14 O LIG 1 1.333 1.576 3.854 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.305 0.684 1.072 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 5.408 0.122 0.353 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 6.067 1.108 -0.447 0.00 0.00 +0.198 C BRANCH 17 18 ATOM 18 C LIG 1 7.216 0.489 -1.194 0.00 0.00 +0.013 A ATOM 19 C LIG 1 7.603 1.019 -2.429 0.00 0.00 +0.129 A ATOM 20 F LIG 1 6.927 2.054 -2.951 0.00 0.00 -0.205 F ATOM 21 C LIG 1 8.684 0.501 -3.138 0.00 0.00 +0.039 A ATOM 22 C LIG 1 9.410 -0.563 -2.607 0.00 0.00 +0.003 A ATOM 23 C LIG 1 9.053 -1.097 -1.369 0.00 0.00 +0.001 A ATOM 24 C LIG 1 7.967 -0.571 -0.664 0.00 0.00 +0.009 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 O LIG 1 -2.294 -0.947 -0.701 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.206 -1.297 -2.082 0.00 0.00 +0.231 C BRANCH 26 27 ATOM 27 C LIG 1 -3.616 -1.406 -2.650 0.00 0.00 +0.069 C BRANCH 27 28 ATOM 28 C LIG 1 -4.360 -0.074 -2.592 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 O LIG 1 -5.619 -0.178 -3.262 0.00 0.00 -0.375 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.678 -0.638 -2.411 0.00 0.00 +0.198 C BRANCH 30 32 ATOM 31 C LIG 1 -7.679 0.259 -0.247 0.00 0.00 +0.125 A ATOM 32 C LIG 1 -7.258 0.481 -1.572 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -7.429 1.756 -2.142 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -7.980 2.801 -1.403 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -8.376 2.581 -0.088 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -8.230 1.316 0.487 0.00 0.00 +0.046 A BRANCH 31 38 ATOM 37 C LIG 1 -7.864 -1.257 1.588 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -7.516 -1.016 0.231 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 13