REMARK Name = BDB057627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.512 -2.493 -1.914 0.00 0.00 +0.108 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.506 -3.426 -1.224 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -4.863 -3.375 -1.600 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -5.811 -4.219 -1.016 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -5.413 -5.135 -0.049 0.00 0.00 +0.018 A ATOM 6 BR LIG 1 -6.690 -6.276 0.750 0.00 0.00 -0.050 Br ATOM 7 C LIG 1 -4.077 -5.215 0.334 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -3.129 -4.369 -0.253 0.00 0.00 +0.006 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 N LIG 1 -3.019 -1.105 -1.969 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -2.676 -0.661 -2.825 0.00 0.00 +0.147 HD BRANCH 9 11 ATOM 11 C LIG 1 -3.004 -0.217 -0.895 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -3.141 -0.602 0.443 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.163 0.343 1.476 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.083 1.700 1.169 0.00 0.00 +0.105 A ATOM 15 C LIG 1 -2.978 2.117 -0.155 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -2.960 1.161 -1.174 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 S LIG 1 -3.092 2.902 2.470 0.00 0.00 +0.056 S ATOM 18 O LIG 1 -2.768 2.236 3.710 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 -2.392 4.077 2.011 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 -4.730 3.278 2.568 0.00 0.00 -0.204 NA ATOM 21 H LIG 1 -5.086 2.978 3.478 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -5.280 2.897 1.799 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 1 23 ATOM 23 C LIG 1 -1.057 -2.547 -1.423 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -0.144 -1.670 -2.259 0.00 0.00 +0.136 C ATOM 25 O LIG 1 -0.412 -1.361 -3.421 0.00 0.00 -0.297 OA BRANCH 24 26 ATOM 26 C LIG 1 1.130 -1.189 -1.603 0.00 0.00 +0.079 C BRANCH 26 27 ATOM 27 C LIG 1 0.883 0.144 -0.908 0.00 0.00 +0.042 C BRANCH 27 33 ATOM 28 C LIG 1 6.614 2.655 1.061 0.00 0.00 +0.121 A ATOM 29 C LIG 1 5.620 1.963 1.761 0.00 0.00 +0.054 A ATOM 30 C LIG 1 4.453 1.516 1.120 0.00 0.00 -0.014 A ATOM 31 C LIG 1 4.283 1.770 -0.257 0.00 0.00 -0.017 A ATOM 32 C LIG 1 3.116 1.323 -0.901 0.00 0.00 +0.012 A ATOM 33 C LIG 1 2.117 0.635 -0.197 0.00 0.00 -0.046 A ATOM 34 C LIG 1 2.296 0.387 1.167 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.286 2.464 -0.952 0.00 0.00 +0.012 A ATOM 36 C LIG 1 3.452 0.824 1.818 0.00 0.00 +0.009 A ATOM 37 C LIG 1 6.443 2.903 -0.298 0.00 0.00 +0.046 A BRANCH 28 39 ATOM 38 C LIG 1 8.720 3.754 1.160 0.00 0.00 +0.277 C ATOM 39 O LIG 1 7.691 3.028 1.819 0.00 0.00 -0.495 OA ENDBRANCH 28 39 ENDBRANCH 27 33 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11