REMARK Name = BDB022525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.033 -0.342 -0.662 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.299 -1.709 -0.411 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.277 -2.643 -0.610 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.988 -2.228 -1.037 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.260 -0.874 -1.285 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.232 0.064 -1.092 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.603 -2.076 0.009 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.628 -2.748 1.329 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.026 -3.349 1.599 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.479 -4.341 0.600 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.421 -5.705 1.118 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.719 -4.231 -0.665 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.375 -2.775 -1.053 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.594 -0.447 -1.733 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.790 0.161 -2.980 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.752 0.354 -3.809 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.053 0.565 -3.404 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.157 0.367 -2.578 0.00 0.00 +0.008 A ATOM 19 C LIG 1 5.002 -0.228 -1.317 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.720 -0.639 -0.911 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 6.200 -0.453 -0.416 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 7.007 0.758 -0.209 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.320 1.780 0.612 0.00 0.00 +0.113 C ATOM 24 C LIG 1 6.769 1.791 2.082 0.00 0.00 +0.175 C ATOM 25 O LIG 1 8.176 2.018 2.247 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.950 1.599 1.115 0.00 0.00 +0.175 C ATOM 27 C LIG 1 8.317 0.407 0.383 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -2.170 1.896 -0.604 0.00 0.00 +0.248 C ATOM 29 N LIG 1 -2.118 0.532 -0.440 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.952 0.018 -0.170 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -1.271 2.623 -1.009 0.00 0.00 -0.270 OA BRANCH 28 38 ATOM 32 C LIG 1 -6.429 2.111 2.113 0.00 0.00 +0.047 C ATOM 33 C LIG 1 -5.542 2.630 1.022 0.00 0.00 -0.014 A ATOM 34 C LIG 1 -5.903 3.781 0.310 0.00 0.00 +0.138 A ATOM 35 F LIG 1 -7.064 4.386 0.598 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.083 4.316 -0.682 0.00 0.00 +0.091 A ATOM 37 C LIG 1 -3.864 3.679 -0.966 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -3.482 2.524 -0.268 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -4.316 2.013 0.737 0.00 0.00 +0.019 A BRANCH 36 40 ATOM 40 C LIG 1 -5.523 5.552 -1.405 0.00 0.00 +0.420 C ATOM 41 F LIG 1 -5.676 6.623 -0.579 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -6.712 5.393 -2.049 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.642 5.954 -2.365 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 28 38 ENDBRANCH 1 29 TORSDOF 7