REMARK Name = BDB054600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.964 0.966 0.579 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.845 1.361 -0.435 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -2.425 0.420 -1.292 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -2.170 -0.942 -1.125 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.330 -1.352 -0.093 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.739 -0.407 0.755 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.268 1.963 1.478 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 1.106 2.499 0.996 0.00 0.00 +0.047 C ATOM 9 C LIG 1 1.039 3.221 -0.361 0.00 0.00 +0.021 C ATOM 10 C LIG 1 1.581 3.549 2.030 0.00 0.00 +0.021 C BRANCH 8 13 ATOM 11 N LIG 1 2.173 0.551 -0.168 0.00 0.00 -0.189 N ATOM 12 H LIG 1 1.509 0.680 -0.927 0.00 0.00 +0.176 HD ATOM 13 C LIG 1 2.138 1.357 0.982 0.00 0.00 +0.238 C ATOM 14 O LIG 1 2.895 1.148 1.921 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 S LIG 1 2.924 -0.930 -0.253 0.00 0.00 +0.045 S ATOM 16 O LIG 1 2.517 -1.711 0.893 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 2.656 -1.395 -1.598 0.00 0.00 -0.155 OA BRANCH 15 18 ATOM 18 C LIG 1 4.661 -0.500 -0.140 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 5.591 -1.650 -0.521 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C LIG 1 5.635 -2.767 0.526 0.00 0.00 +0.001 C BRANCH 20 22 ATOM 21 C LIG 1 8.053 -3.500 0.146 0.00 0.00 +0.004 C ATOM 22 C LIG 1 6.587 -3.907 0.154 0.00 0.00 -0.003 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 O LIG 1 -2.068 2.700 -0.658 0.00 0.00 -0.436 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.328 3.188 -0.322 0.00 0.00 +0.239 A ATOM 25 C LIG 1 -3.676 4.449 -0.799 0.00 0.00 +0.103 A ATOM 26 CL LIG 1 -2.627 5.386 -1.792 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 -4.923 4.966 -0.451 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -5.785 4.216 0.361 0.00 0.00 +0.074 A ATOM 29 C LIG 1 -5.339 2.978 0.803 0.00 0.00 +0.127 A ATOM 30 N LIG 1 -4.135 2.452 0.484 0.00 0.00 -0.219 NA BRANCH 28 31 ATOM 31 C LIG 1 -7.126 4.728 0.788 0.00 0.00 +0.419 C ATOM 32 F LIG 1 -8.054 3.742 0.920 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -7.076 5.362 1.990 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -7.656 5.625 -0.088 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 2 23 BRANCH 4 35 ATOM 35 O LIG 1 -2.803 -1.750 -2.027 0.00 0.00 -0.490 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.561 -3.156 -1.975 0.00 0.00 +0.257 C BRANCH 36 37 ATOM 37 C LIG 1 -3.508 -3.847 -0.997 0.00 0.00 +0.200 C BRANCH 37 38 ATOM 38 O LIG 1 -3.252 -5.252 -1.004 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 -4.109 -5.944 -0.106 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 15