REMARK Name = BDB039770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.038 0.608 0.337 0.00 0.00 +0.298 C ATOM 2 N LIG 1 -0.847 1.368 -0.817 0.00 0.00 -0.179 N ATOM 3 H LIG 1 0.087 1.467 -1.206 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -2.136 0.376 0.821 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 4.658 -0.900 1.369 0.00 0.00 +0.033 A ATOM 6 C LIG 1 3.735 -0.222 0.548 0.00 0.00 +0.070 A ATOM 7 C LIG 1 2.382 -0.248 0.892 0.00 0.00 +0.138 A ATOM 8 C LIG 1 1.873 -0.893 2.007 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.473 -0.672 1.982 0.00 0.00 +0.063 A ATOM 10 C LIG 1 0.207 0.092 0.861 0.00 0.00 +0.192 A ATOM 11 C LIG 1 2.772 -1.560 2.847 0.00 0.00 +0.013 A ATOM 12 O LIG 1 1.378 0.350 0.192 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 4.141 -1.546 2.514 0.00 0.00 +0.024 A BRANCH 5 15 ATOM 14 C LIG 1 6.505 -0.372 -0.191 0.00 0.00 +0.129 C ATOM 15 N LIG 1 6.032 -0.899 1.089 0.00 0.00 -0.336 N ATOM 16 C LIG 1 6.882 -1.918 1.704 0.00 0.00 +0.129 C ENDBRANCH 5 15 ENDBRANCH 1 10 BRANCH 2 17 ATOM 17 S LIG 1 -2.022 2.226 -1.602 0.00 0.00 +0.078 S ATOM 18 O LIG 1 -1.386 2.717 -2.810 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -2.608 3.151 -0.661 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 -3.174 0.973 -2.104 0.00 0.00 +0.150 A ATOM 21 C LIG 1 -4.434 0.832 -1.519 0.00 0.00 +0.147 A ATOM 22 C LIG 1 -5.298 -0.164 -1.991 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -4.897 -1.026 -3.015 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.636 -0.889 -3.589 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.777 0.113 -3.142 0.00 0.00 +0.032 A BRANCH 21 26 ATOM 26 O LIG 1 -4.848 1.700 -0.550 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.312 1.054 0.646 0.00 0.00 +0.342 C BRANCH 27 28 ATOM 28 C LIG 1 -5.236 1.990 1.844 0.00 0.00 +0.424 C ATOM 29 F LIG 1 -3.976 2.366 2.142 0.00 0.00 -0.167 F ATOM 30 F LIG 1 -5.980 3.104 1.658 0.00 0.00 -0.167 F ATOM 31 F LIG 1 -5.735 1.366 2.943 0.00 0.00 -0.167 F ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 20 ENDBRANCH 2 17 TORSDOF 7