REMARK Name = BDB031996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.858 -0.523 -3.755 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.258 0.007 -2.909 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.407 0.612 -3.650 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -1.401 0.592 -4.879 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -2.428 1.184 -2.889 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.536 1.797 -3.617 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.422 1.216 -1.488 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.387 0.625 -0.846 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.299 0.000 -1.567 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.419 0.556 0.643 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.579 1.466 1.251 0.00 0.00 -0.308 N ATOM 12 H LIG 1 0.001 2.058 0.673 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.112 -0.271 1.227 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.410 1.519 2.667 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.871 1.040 3.291 0.00 0.00 +0.024 C ATOM 16 C LIG 1 0.541 2.504 3.290 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -3.464 1.803 -0.776 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -4.378 1.458 -1.070 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.554 3.192 -0.489 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.786 3.717 -0.061 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.863 2.915 -0.030 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -4.934 5.051 0.308 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -3.825 5.888 0.269 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -4.015 7.883 0.816 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -2.583 5.394 -0.133 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -2.448 4.049 -0.501 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.730 -0.500 -0.782 0.00 0.00 -0.453 OA BRANCH 27 28 ATOM 28 C LIG 1 0.857 -1.870 -0.646 0.00 0.00 +0.149 A ATOM 29 C LIG 1 2.147 -2.391 -0.458 0.00 0.00 +0.105 A ATOM 30 CL LIG 1 3.521 -1.328 -0.457 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 2.337 -3.775 -0.298 0.00 0.00 +0.071 A ATOM 32 C LIG 1 1.231 -4.627 -0.342 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -0.054 -4.108 -0.501 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.244 -2.733 -0.643 0.00 0.00 +0.048 A BRANCH 31 35 ATOM 35 N LIG 1 3.662 -4.314 -0.139 0.00 0.00 -0.205 N ATOM 36 H LIG 1 4.411 -3.662 -0.369 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 4.030 -5.186 1.239 0.00 0.00 +0.110 S ATOM 38 O LIG 1 5.455 -5.407 1.238 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 3.090 -6.259 1.432 0.00 0.00 -0.138 OA BRANCH 37 40 ATOM 40 N LIG 1 3.708 -4.053 2.423 0.00 0.00 -0.169 NA ATOM 41 H LIG 1 3.387 -4.535 3.267 0.00 0.00 +0.150 HD BRANCH 40 42 ATOM 42 C LIG 1 4.787 -3.054 2.702 0.00 0.00 +0.220 C BRANCH 42 43 ATOM 43 C LIG 1 4.316 -1.909 3.598 0.00 0.00 +0.404 C ATOM 44 F LIG 1 3.838 -2.381 4.772 0.00 0.00 -0.169 F ATOM 45 F LIG 1 3.341 -1.183 3.012 0.00 0.00 -0.169 F ATOM 46 F LIG 1 5.338 -1.070 3.880 0.00 0.00 -0.169 F ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 11