REMARK Name = BDB062725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.492 0.497 -1.409 0.00 0.00 -0.293 N ATOM 2 C LIG 1 1.462 -0.184 -2.052 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.640 -0.946 -2.998 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.075 0.047 -1.548 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.956 -0.772 -2.033 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.278 -0.591 -1.608 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.553 0.448 -0.709 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.530 1.278 -0.219 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.200 1.073 -0.625 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.937 1.957 -0.176 0.00 0.00 +0.055 C ATOM 11 C LIG 1 2.239 1.165 -0.141 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.893 2.327 0.709 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -1.864 2.360 2.133 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -2.290 3.558 2.586 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -2.607 4.245 1.474 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -3.128 5.585 1.595 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -2.383 3.554 0.322 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -1.409 1.246 3.038 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -2.124 0.106 2.839 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -1.510 1.543 4.361 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -0.103 0.925 2.814 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 3.873 0.188 -1.764 0.00 0.00 +0.143 C BRANCH 22 28 ATOM 23 C LIG 1 6.793 -1.209 2.097 0.00 0.00 +0.065 C ATOM 24 C LIG 1 5.867 -1.548 0.968 0.00 0.00 +0.039 A ATOM 25 N LIG 1 5.573 -2.855 0.780 0.00 0.00 -0.260 NA ATOM 26 C LIG 1 4.734 -3.162 -0.233 0.00 0.00 +0.111 A ATOM 27 C LIG 1 4.170 -2.223 -1.078 0.00 0.00 +0.025 A ATOM 28 C LIG 1 4.479 -0.875 -0.882 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.343 -0.537 0.166 0.00 0.00 +0.028 A ENDBRANCH 22 28 ENDBRANCH 1 22 BRANCH 6 30 ATOM 30 C LIG 1 -3.374 -1.472 -2.158 0.00 0.00 +0.158 C BRANCH 30 31 ATOM 31 N LIG 1 -4.188 -2.079 -1.115 0.00 0.00 -0.330 N ATOM 32 C LIG 1 -3.828 -3.105 -0.269 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -2.485 -3.737 -0.246 0.00 0.00 +0.086 C ATOM 34 N LIG 1 -4.838 -3.430 0.514 0.00 0.00 -0.241 NA ATOM 35 C LIG 1 -5.871 -2.603 0.166 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -5.494 -1.759 -0.850 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 6