REMARK Name = BDB030388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.352 0.286 2.253 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -3.676 -0.993 1.740 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -2.602 -1.804 1.347 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -2.813 -3.048 0.890 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -1.279 -1.380 1.482 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -0.292 -2.205 1.105 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.964 -0.130 2.020 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.016 0.707 2.405 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 -4.396 2.468 2.216 0.00 0.00 -0.191 N ATOM 10 H LIG 1 -3.560 2.833 1.777 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 -4.438 1.183 2.717 0.00 0.00 +0.269 C ATOM 12 O LIG 1 -5.282 0.739 3.489 0.00 0.00 -0.268 OA BRANCH 9 14 ATOM 13 C LIG 1 -6.382 3.629 2.369 0.00 0.00 +0.226 C ATOM 14 O LIG 1 -5.116 3.413 2.986 0.00 0.00 -0.283 OA ENDBRANCH 9 14 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 N LIG 1 -5.033 -1.365 1.605 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -5.598 -1.069 2.414 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.689 -2.325 0.810 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -6.872 -2.918 1.285 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -7.353 -2.554 2.485 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -7.568 -3.877 0.553 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -7.083 -4.257 -0.692 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -8.100 -5.686 -1.806 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -5.918 -3.680 -1.199 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -5.229 -2.717 -0.451 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 7 25 ATOM 25 C LIG 1 0.476 0.285 2.204 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 1.155 0.727 0.933 0.00 0.00 -0.006 A ATOM 27 C LIG 1 2.074 -0.113 0.293 0.00 0.00 +0.149 A ATOM 28 F LIG 1 2.364 -1.306 0.840 0.00 0.00 -0.203 F ATOM 29 C LIG 1 2.717 0.251 -0.898 0.00 0.00 +0.084 A ATOM 30 C LIG 1 2.472 1.519 -1.423 0.00 0.00 +0.027 A ATOM 31 C LIG 1 1.552 2.372 -0.803 0.00 0.00 +0.002 A ATOM 32 C LIG 1 0.893 1.978 0.364 0.00 0.00 +0.007 A BRANCH 29 33 ATOM 33 N LIG 1 3.717 -0.649 -1.397 0.00 0.00 -0.204 N ATOM 34 H LIG 1 3.635 -1.593 -1.008 0.00 0.00 +0.175 HD BRANCH 33 35 ATOM 35 S LIG 1 4.131 -0.748 -3.003 0.00 0.00 +0.110 S ATOM 36 O LIG 1 4.726 -2.046 -3.202 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 3.049 -0.268 -3.828 0.00 0.00 -0.138 OA BRANCH 35 38 ATOM 38 N LIG 1 5.339 0.410 -3.078 0.00 0.00 -0.171 NA ATOM 39 H LIG 1 4.940 1.297 -3.380 0.00 0.00 +0.150 HD BRANCH 38 40 ATOM 40 C LIG 1 6.575 0.517 -2.232 0.00 0.00 +0.038 C ATOM 41 C LIG 1 7.442 1.782 -2.527 0.00 0.00 +0.023 C ATOM 42 C LIG 1 7.662 1.930 -1.010 0.00 0.00 +0.004 C ATOM 43 C LIG 1 6.381 1.104 -0.801 0.00 0.00 +0.023 C ATOM 44 C LIG 1 7.384 -0.778 -2.292 0.00 0.00 +0.029 C ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 10