REMARK Name = BDB040177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.720 -1.159 -1.051 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -2.429 -0.639 -0.855 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.760 -0.810 0.353 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -2.335 -1.455 1.397 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.574 -1.951 1.251 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.273 -1.827 0.053 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.456 -0.323 0.562 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.401 0.239 -0.373 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.271 0.430 -1.568 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.631 0.593 0.348 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.778 1.189 -0.140 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.826 1.435 0.759 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.686 1.053 2.115 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.511 0.442 2.596 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.486 0.221 1.681 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.142 -0.404 1.882 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.360 0.040 4.039 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.086 -1.285 4.178 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.468 0.279 4.792 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.339 0.700 4.651 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.110 2.068 0.268 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.996 1.046 -0.292 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.095 0.294 0.389 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.269 1.609 -0.769 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.169 2.009 0.435 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.323 1.255 -0.262 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.250 0.416 -0.988 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.143 2.562 -1.944 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.529 -1.003 -2.449 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -3.706 -0.913 -3.788 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -3.806 -2.445 -3.891 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -5.089 -2.352 -3.048 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -5.643 0.056 -2.315 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -7.248 2.356 -1.022 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -5.896 2.444 -1.507 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.153 1.447 -2.087 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -3.985 1.952 -2.434 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -3.956 3.273 -2.058 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -5.112 3.554 -1.505 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -4.183 -2.665 2.299 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -5.106 -2.267 2.462 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.407 -2.761 3.540 0.00 0.00 +0.117 C BRANCH 42 43 ATOM 43 C LIG 1 -2.315 -3.827 3.446 0.00 0.00 +0.137 C BRANCH 43 44 ATOM 44 C LIG 1 -1.639 -3.973 4.738 0.00 0.00 +0.064 C ATOM 45 N LIG 1 -1.117 -4.089 5.768 0.00 0.00 -0.197 NA ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 12