REMARK Name = BDB054616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.809 -1.502 0.527 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.303 -0.693 1.566 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.614 -0.863 2.026 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -4.465 -1.801 1.436 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.989 -2.580 0.382 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.671 -2.432 -0.068 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.642 -1.629 0.738 0.00 0.00 +0.069 C ATOM 8 C LIG 1 -0.447 -1.390 -0.009 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 2.225 -1.117 -1.051 0.00 0.00 -0.186 N ATOM 10 H LIG 1 1.552 -1.443 -1.736 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.019 -1.281 0.319 0.00 0.00 +0.256 C ATOM 12 O LIG 1 2.904 -1.126 1.147 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 3.233 0.049 -1.668 0.00 0.00 +0.045 S ATOM 14 O LIG 1 3.058 -0.046 -3.102 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 2.944 1.284 -0.972 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 4.870 -0.549 -1.248 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 5.984 0.214 -1.962 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 6.106 1.703 -1.619 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 6.540 3.461 0.131 0.00 0.00 +0.004 C ATOM 20 C LIG 1 6.336 1.977 -0.133 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.546 0.224 2.264 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.901 1.226 1.548 0.00 0.00 +0.239 A ATOM 23 C LIG 1 0.259 1.767 2.102 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 0.882 1.254 3.623 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 0.948 2.735 1.376 0.00 0.00 +0.039 A ATOM 26 C LIG 1 0.464 3.141 0.128 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -0.719 2.569 -0.324 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -1.415 1.626 0.355 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 1.157 4.175 -0.706 0.00 0.00 +0.419 C ATOM 30 F LIG 1 1.221 3.844 -2.024 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.506 5.372 -0.661 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.433 4.438 -0.312 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -5.719 -1.843 1.978 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.654 -2.797 1.476 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -7.417 -2.214 0.284 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -8.447 -3.183 -0.288 0.00 0.00 +0.122 C BRANCH 36 37 ATOM 37 C LIG 1 -7.803 -4.329 -0.943 0.00 0.00 +0.063 C ATOM 38 N LIG 1 -7.267 -5.228 -1.444 0.00 0.00 -0.197 NA ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 15