REMARK Name = BDB041781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.163 2.256 0.004 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.858 2.566 -0.398 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.839 1.645 -0.498 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.152 2.289 -1.256 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.163 3.557 -1.523 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.982 0.242 -0.027 0.00 0.00 +0.102 C ATOM 7 C LIG 1 -2.129 0.160 1.004 0.00 0.00 +0.173 C ATOM 8 N LIG 1 -1.318 3.778 -0.830 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.380 0.995 0.598 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.514 0.616 0.915 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.368 -0.159 0.547 0.00 0.00 +0.053 A ATOM 12 N LIG 1 1.026 -1.149 -0.110 0.00 0.00 -0.236 NA ATOM 13 C LIG 1 2.238 -1.548 0.331 0.00 0.00 +0.125 A ATOM 14 C LIG 1 2.819 -1.007 1.464 0.00 0.00 +0.044 A ATOM 15 C LIG 1 2.152 0.012 2.139 0.00 0.00 +0.005 A ATOM 16 C LIG 1 0.917 0.449 1.676 0.00 0.00 +0.024 A BRANCH 13 17 ATOM 17 N LIG 1 2.781 -2.583 -0.427 0.00 0.00 -0.267 N ATOM 18 H LIG 1 2.098 -3.005 -1.042 0.00 0.00 +0.157 HD ATOM 19 C LIG 1 3.995 -3.188 -0.461 0.00 0.00 +0.242 C ATOM 20 O LIG 1 4.137 -4.279 -1.010 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 5.189 -2.538 0.118 0.00 0.00 +0.064 C ATOM 22 C LIG 1 5.586 -1.322 -0.295 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 6.831 -0.641 0.195 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 7.853 -0.373 -0.818 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 7.424 0.579 -1.837 0.00 0.00 +0.104 C ATOM 26 C LIG 1 8.385 -1.593 -1.421 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -1.683 5.115 -0.506 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -1.196 6.169 -1.294 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -1.516 7.490 -0.976 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.307 7.768 0.137 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.769 6.728 0.942 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.453 5.404 0.629 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -2.532 -1.201 1.385 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.748 -1.361 2.358 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.953 -2.126 0.453 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -2.869 -1.964 -0.757 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.522 -3.388 0.990 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -3.251 -4.581 0.307 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -3.764 -5.802 0.774 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -4.574 -5.802 1.920 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -4.862 -4.610 2.590 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -4.340 -3.402 2.125 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -3.484 -7.086 0.031 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -3.450 -8.174 0.851 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.290 -7.079 -0.623 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.429 -7.358 -0.909 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -4.861 2.354 -1.802 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -4.353 2.956 -0.496 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 10