REMARK Name = BDB028877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.291 3.933 0.990 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -1.258 2.750 0.277 0.00 0.00 +0.163 A ATOM 3 N LIG 1 0.008 2.184 0.476 0.00 0.00 -0.200 N ATOM 4 C LIG 1 0.358 0.948 -0.136 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -0.573 0.351 -0.903 0.00 0.00 +0.087 A ATOM 6 C LIG 1 -1.907 1.014 -1.064 0.00 0.00 +0.124 A ATOM 7 N LIG 1 0.770 2.980 1.290 0.00 0.00 -0.171 NA ATOM 8 N LIG 1 -2.212 2.156 -0.499 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -0.018 4.011 1.587 0.00 0.00 +0.141 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.054 6.277 0.536 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -2.429 4.903 1.096 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -2.930 5.029 2.536 0.00 0.00 +0.012 C ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 N LIG 1 -2.909 0.462 -1.826 0.00 0.00 -0.329 N ATOM 14 H LIG 1 -3.767 0.999 -1.740 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.096 -0.952 -2.090 0.00 0.00 +0.109 C BRANCH 15 16 ATOM 16 C LIG 1 -3.477 -1.732 -0.822 0.00 0.00 +0.037 C ATOM 17 C LIG 1 -3.563 -3.238 -1.124 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -4.054 -4.013 0.113 0.00 0.00 +0.112 C ATOM 19 N LIG 1 -5.330 -3.515 0.629 0.00 0.00 -0.314 NA ATOM 20 H LIG 1 -6.057 -3.635 -0.076 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -5.226 -2.097 0.978 0.00 0.00 +0.081 C ATOM 22 C LIG 1 -4.808 -1.246 -0.221 0.00 0.00 +0.023 C BRANCH 17 23 ATOM 23 O LIG 1 -2.278 -3.709 -1.525 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 -2.332 -4.676 -1.624 0.00 0.00 +0.210 HD ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 4 25 ATOM 25 N LIG 1 1.613 0.368 0.053 0.00 0.00 -0.323 N ATOM 26 H LIG 1 1.841 -0.420 -0.552 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 2.798 0.999 0.631 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 C LIG 1 4.056 0.175 0.469 0.00 0.00 +0.097 A ATOM 29 S LIG 1 5.479 0.604 1.329 0.00 0.00 -0.071 S ATOM 30 C LIG 1 6.311 -0.723 0.616 0.00 0.00 +0.039 A ATOM 31 C LIG 1 5.440 -1.401 -0.238 0.00 0.00 +0.079 A ATOM 32 C LIG 1 5.914 -2.530 -0.935 0.00 0.00 +0.041 A ATOM 33 C LIG 1 7.244 -2.960 -0.775 0.00 0.00 +0.057 A ATOM 34 C LIG 1 8.088 -2.262 0.097 0.00 0.00 +0.013 A ATOM 35 C LIG 1 7.640 -1.137 0.800 0.00 0.00 +0.018 A ATOM 36 N LIG 1 4.161 -0.881 -0.317 0.00 0.00 -0.242 NA BRANCH 33 37 ATOM 37 C LIG 1 7.734 -4.185 -1.508 0.00 0.00 +0.417 C ATOM 38 F LIG 1 9.078 -4.170 -1.733 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.155 -4.344 -2.730 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.483 -5.332 -0.820 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 9