REMARK Name = BDB037856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.105 2.001 -0.412 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.613 0.822 0.161 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.294 -0.468 -0.241 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -1.969 -1.323 0.675 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -2.446 -0.603 1.700 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.467 -0.707 -1.462 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.446 0.499 -1.765 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.527 0.660 1.205 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.178 1.879 -1.466 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.294 2.877 -2.027 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.280 -2.029 -1.332 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.056 -2.365 -0.202 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.750 -3.574 -0.143 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.684 -4.454 -1.215 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.350 -5.614 -1.157 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.939 -4.147 -2.345 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.244 -2.937 -2.407 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.581 1.485 1.678 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.261 2.345 0.810 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.326 3.115 1.282 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.734 3.006 2.611 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.088 2.118 3.469 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.020 1.349 3.003 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.740 0.508 -1.056 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.804 1.057 -0.209 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.900 0.131 -1.700 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.922 -0.295 -2.850 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.172 0.279 -0.937 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.368 0.393 -1.661 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.601 0.521 -1.001 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.617 0.534 0.403 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.430 0.412 1.129 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.210 0.278 0.463 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.881 0.690 -1.785 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.162 2.000 -2.033 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.972 0.193 -1.137 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.857 0.073 -3.000 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.969 4.340 -0.778 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.263 3.351 0.146 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.145 -2.818 0.677 0.00 0.00 +0.218 C BRANCH 40 41 ATOM 41 O LIG 1 -3.515 -3.245 0.767 0.00 0.00 -0.359 OA BRANCH 41 42 ATOM 42 C LIG 1 -4.047 -3.159 2.094 0.00 0.00 +0.278 C BRANCH 42 43 ATOM 43 C LIG 1 -5.275 -3.972 2.210 0.00 0.00 +0.091 C ATOM 44 N LIG 1 -6.247 -4.598 2.341 0.00 0.00 -0.194 NA ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10