REMARK Name = BDB025969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.474 -0.704 -0.050 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.004 -2.015 -0.234 0.00 0.00 +0.133 A ATOM 3 F LIG 1 0.871 -3.022 -0.421 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.355 -2.326 -0.245 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -2.304 -1.318 -0.073 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.858 0.010 0.118 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.491 0.306 0.131 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -3.697 -1.566 -0.078 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -4.195 -2.071 -1.372 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -5.713 -2.388 -1.296 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -6.534 -1.103 -1.135 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -6.106 -3.315 -0.199 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.706 -4.534 -0.746 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.979 -3.605 0.727 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.480 -4.253 2.025 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.171 -2.326 1.105 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 C LIG 1 4.617 0.209 -0.038 0.00 0.00 +0.218 A ATOM 18 N LIG 1 3.766 1.048 -0.650 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 2.451 0.735 -0.639 0.00 0.00 +0.124 A ATOM 20 C LIG 1 1.911 -0.389 -0.045 0.00 0.00 +0.021 A ATOM 21 C LIG 1 2.872 -1.179 0.554 0.00 0.00 +0.124 A ATOM 22 N LIG 1 4.197 -0.909 0.573 0.00 0.00 -0.222 NA BRANCH 17 30 ATOM 23 C LIG 1 7.923 -1.034 -1.900 0.00 0.00 +0.026 C ATOM 24 C LIG 1 8.206 -0.451 -0.507 0.00 0.00 +0.071 C ATOM 25 N LIG 1 8.842 0.883 -0.684 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 10.048 0.985 0.142 0.00 0.00 +0.105 C ATOM 27 C LIG 1 7.904 2.005 -0.397 0.00 0.00 +0.071 C ATOM 28 C LIG 1 8.339 3.251 -1.180 0.00 0.00 +0.026 C ATOM 29 C LIG 1 6.418 1.700 -0.736 0.00 0.00 +0.126 C ATOM 30 N LIG 1 5.955 0.518 -0.022 0.00 0.00 -0.297 N ATOM 31 C LIG 1 6.933 -0.484 0.383 0.00 0.00 +0.126 C ENDBRANCH 17 30 ENDBRANCH 1 20 BRANCH 6 32 ATOM 32 N LIG 1 -2.879 0.968 0.288 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.802 0.538 0.287 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.756 2.323 0.468 0.00 0.00 +0.249 C ATOM 35 O LIG 1 -1.727 2.980 0.518 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.050 3.038 0.610 0.00 0.00 +0.049 A ATOM 37 C LIG 1 -4.251 3.961 1.653 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -5.481 4.643 1.714 0.00 0.00 +0.051 A ATOM 39 C LIG 1 -6.473 4.397 0.770 0.00 0.00 +0.124 A ATOM 40 F LIG 1 -7.636 5.054 0.851 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -6.274 3.483 -0.256 0.00 0.00 +0.039 A ATOM 42 C LIG 1 -5.059 2.804 -0.343 0.00 0.00 +0.016 A BRANCH 37 43 ATOM 43 C LIG 1 -3.195 4.230 2.697 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.719 4.834 3.807 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.597 3.103 3.169 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.212 5.065 2.271 0.00 0.00 -0.166 F ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 6 32 TORSDOF 6