REMARK Name = BDB022532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.121 -1.152 0.418 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.484 -0.010 -0.135 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.176 -0.092 -0.628 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.551 -1.294 -0.570 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.078 -2.410 -0.000 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.389 -2.340 0.485 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.993 -4.529 0.668 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.515 -3.162 0.857 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.484 -3.107 1.914 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.862 -1.703 2.109 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.455 -1.042 0.851 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.455 -1.173 -0.236 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.954 -2.624 -0.401 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.933 -1.373 -1.079 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.353 -2.401 -1.936 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.490 -3.353 -2.327 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.659 -2.471 -2.418 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.590 -1.503 -2.050 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.216 -0.461 -1.192 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.891 -0.407 -0.718 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.215 0.605 -0.787 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.418 0.681 0.668 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.198 1.882 1.040 0.00 0.00 +0.113 C ATOM 24 C LIG 1 7.697 1.782 0.709 0.00 0.00 +0.175 C ATOM 25 O LIG 1 8.289 0.622 1.306 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 7.609 -0.569 0.891 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.108 -0.505 1.222 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.238 1.188 -0.114 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.142 1.051 0.338 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.883 2.440 -0.559 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -0.818 2.739 -1.090 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.887 3.530 -0.368 0.00 0.00 +0.078 A ATOM 33 C LIG 1 -4.184 3.306 0.097 0.00 0.00 +0.171 A ATOM 34 F LIG 1 -4.608 2.070 0.403 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -5.071 4.369 0.248 0.00 0.00 +0.163 A ATOM 36 F LIG 1 -6.314 4.141 0.694 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -4.689 5.668 -0.060 0.00 0.00 +0.086 A ATOM 38 C LIG 1 -3.402 5.897 -0.526 0.00 0.00 +0.120 A ATOM 39 C LIG 1 -2.501 4.846 -0.683 0.00 0.00 +0.061 A BRANCH 38 40 ATOM 40 O LIG 1 -3.054 7.180 -0.823 0.00 0.00 -0.507 OA ATOM 41 H LIG 1 -2.135 7.199 -1.141 0.00 0.00 +0.292 HD ENDBRANCH 38 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7