REMARK Name = BDB025862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.149 -0.670 -0.305 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.345 0.500 0.315 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.723 0.728 0.406 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.652 -0.199 -0.103 0.00 0.00 +0.016 A ATOM 5 C LIG 1 2.135 -1.355 -0.708 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.956 -2.291 -1.210 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.764 -1.593 -0.812 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.127 -0.768 -3.196 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.593 -0.980 -1.776 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.996 -2.329 -1.298 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.327 -2.290 -0.686 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.010 -2.950 -0.378 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -2.211 -3.997 -1.166 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.078 -1.980 0.404 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.547 -0.850 -0.391 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.060 -0.746 -1.770 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 4.106 0.050 -0.013 0.00 0.00 -0.024 C ATOM 18 C LIG 1 5.124 -0.833 -0.678 0.00 0.00 +0.144 C ATOM 19 N LIG 1 6.399 -0.148 -0.399 0.00 0.00 -0.173 NA ATOM 20 C LIG 1 6.202 0.989 0.504 0.00 0.00 +0.137 C ATOM 21 C LIG 1 4.721 1.049 0.640 0.00 0.00 -0.004 C BRANCH 19 22 ATOM 22 S LIG 1 7.809 -1.028 -0.325 0.00 0.00 +0.030 S ATOM 23 O LIG 1 8.904 -0.094 -0.164 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 7.793 -1.986 -1.409 0.00 0.00 -0.158 OA ATOM 25 C LIG 1 7.650 -1.937 1.202 0.00 0.00 +0.215 C ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 26 ATOM 26 N LIG 1 -0.639 1.383 0.811 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.580 1.037 0.625 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -0.461 2.552 1.506 0.00 0.00 +0.250 C ATOM 29 O LIG 1 0.598 3.053 1.861 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -1.750 3.194 1.899 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -2.728 3.725 0.955 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -3.849 4.308 1.427 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -4.095 4.408 2.887 0.00 0.00 +0.249 A ATOM 34 O LIG 1 -5.119 4.917 3.323 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 -3.109 3.896 3.692 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -3.266 3.982 4.690 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -1.961 3.311 3.220 0.00 0.00 +0.099 A BRANCH 31 38 ATOM 38 C LIG 1 -2.445 3.643 -0.512 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -1.204 4.079 -0.834 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.317 4.381 -1.249 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.559 2.367 -0.961 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 6