REMARK Name = BDB019413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.540 0.271 0.249 0.00 0.00 +0.246 C ATOM 2 N LIG 1 -2.296 1.364 1.094 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.942 1.100 2.500 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -3.276 1.129 3.225 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -3.931 2.346 2.572 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -3.379 2.359 1.127 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.583 -0.892 0.651 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.999 -0.066 2.838 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.099 -0.144 2.003 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.092 0.394 1.146 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.124 -0.761 3.843 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.028 -1.239 2.117 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.126 -1.107 1.096 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.292 -0.390 1.391 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.290 -0.231 0.426 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.135 -0.776 -0.855 0.00 0.00 -0.010 A ATOM 17 C LIG 1 2.965 -1.486 -1.152 0.00 0.00 +0.009 A ATOM 18 C LIG 1 1.968 -1.649 -0.187 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 5.186 -0.611 -1.855 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.505 -1.047 -1.851 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.176 -1.847 -0.791 0.00 0.00 +0.067 C ATOM 22 N LIG 1 7.245 -0.690 -2.970 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 6.490 -0.001 -3.795 0.00 0.00 +0.156 A ATOM 24 S LIG 1 4.874 0.265 -3.301 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -3.513 3.517 3.273 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -4.025 4.269 2.926 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.653 0.593 -1.243 0.00 0.00 +0.264 C BRANCH 27 30 ATOM 28 C LIG 1 -5.850 -1.178 -2.285 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -4.959 -0.046 -1.850 0.00 0.00 +0.211 C ATOM 30 N LIG 1 -3.621 -0.353 -1.835 0.00 0.00 -0.297 N ATOM 31 H LIG 1 -3.381 -1.337 -1.739 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -5.396 1.051 -1.520 0.00 0.00 -0.276 OA ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -1.239 0.460 -1.797 0.00 0.00 +0.416 C ATOM 34 F LIG 1 -0.345 1.203 -1.105 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -1.188 0.878 -3.086 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -0.807 -0.822 -1.780 0.00 0.00 -0.168 F ENDBRANCH 27 33 ENDBRANCH 1 27 TORSDOF 8