REMARK Name = BDB037624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.465 -1.559 0.144 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.136 -1.521 0.491 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.162 -2.529 0.466 0.00 0.00 -0.255 N ATOM 4 C LIG 1 1.161 -2.143 0.786 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.508 -0.641 0.638 0.00 0.00 +0.167 C ATOM 6 C LIG 1 0.453 0.203 1.403 0.00 0.00 +0.057 C ATOM 7 O LIG 1 2.042 -2.960 1.070 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.907 -0.228 0.934 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.165 0.432 0.885 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.084 -0.374 0.330 0.00 0.00 -0.165 NA ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 1.559 -0.375 -0.815 0.00 0.00 -0.299 N ATOM 12 H LIG 1 0.674 -0.374 -1.308 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 2.625 -0.302 -1.668 0.00 0.00 +0.245 C ATOM 14 O LIG 1 2.442 -0.102 -2.864 0.00 0.00 -0.270 OA BRANCH 13 15 ATOM 15 C LIG 1 4.003 -0.397 -1.155 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.841 0.716 -1.290 0.00 0.00 +0.025 A ATOM 17 C LIG 1 6.168 0.661 -0.835 0.00 0.00 +0.056 A ATOM 18 C LIG 1 6.634 -0.526 -0.248 0.00 0.00 +0.012 A ATOM 19 C LIG 1 5.803 -1.645 -0.145 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.489 -1.585 -0.608 0.00 0.00 +0.013 A BRANCH 17 21 ATOM 21 C LIG 1 7.059 1.873 -0.946 0.00 0.00 +0.417 C ATOM 22 F LIG 1 8.387 1.573 -0.897 0.00 0.00 -0.166 F ATOM 23 F LIG 1 6.840 2.764 0.060 0.00 0.00 -0.166 F ATOM 24 F LIG 1 6.875 2.565 -2.104 0.00 0.00 -0.166 F ENDBRANCH 17 21 ENDBRANCH 13 15 ENDBRANCH 5 11 BRANCH 6 25 ATOM 25 C LIG 1 0.709 1.698 1.450 0.00 0.00 -0.001 C ATOM 26 C LIG 1 1.972 2.381 0.984 0.00 0.00 +0.004 C ATOM 27 C LIG 1 0.693 2.571 0.217 0.00 0.00 +0.004 C ENDBRANCH 6 25 BRANCH 9 28 ATOM 28 C LIG 1 -2.528 1.765 1.405 0.00 0.00 +0.268 C ATOM 29 N LIG 1 -3.326 2.610 0.613 0.00 0.00 -0.280 N ATOM 30 O LIG 1 -2.125 2.116 2.516 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.811 3.848 1.190 0.00 0.00 +0.078 C ATOM 32 C LIG 1 -3.743 5.162 0.452 0.00 0.00 +0.024 C ATOM 33 C LIG 1 -2.861 4.930 1.638 0.00 0.00 +0.024 C ENDBRANCH 29 31 BRANCH 29 34 ATOM 34 C LIG 1 -3.908 2.214 -0.678 0.00 0.00 +0.227 C BRANCH 34 35 ATOM 35 C LIG 1 -5.247 1.609 -0.546 0.00 0.00 +0.082 C ATOM 36 N LIG 1 -6.317 1.162 -0.471 0.00 0.00 -0.195 NA ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 9 28 BRANCH 3 37 ATOM 37 C LIG 1 -0.412 -3.964 0.376 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -0.870 -4.552 1.702 0.00 0.00 +0.025 C ENDBRANCH 3 37 BRANCH 1 39 ATOM 39 C LIG 1 -3.264 -2.613 -0.455 0.00 0.00 +0.145 C BRANCH 39 41 ATOM 40 C LIG 1 -3.858 -3.852 -2.562 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.047 -2.715 -1.962 0.00 0.00 +0.020 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 11