REMARK Name = BDB022437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.403 0.499 2.775 0.00 0.00 -0.035 A ATOM 2 C LIG 1 2.033 0.639 2.482 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.093 -0.343 2.847 0.00 0.00 -0.016 A ATOM 4 C LIG 1 1.566 -1.476 3.530 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.922 -1.630 3.826 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.835 -0.650 3.447 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.335 -0.200 2.509 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.085 -1.264 2.011 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -2.397 -1.203 1.677 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -3.033 -0.032 1.828 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -2.379 1.097 2.313 0.00 0.00 +0.044 A ATOM 12 C LIG 1 -1.027 1.008 2.659 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 N LIG 1 -4.380 0.103 1.474 0.00 0.00 -0.267 N ATOM 14 H LIG 1 -4.783 1.024 1.555 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 -5.200 -0.925 1.071 0.00 0.00 +0.242 C ATOM 16 O LIG 1 -4.976 -2.128 1.058 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 -6.560 -0.463 0.678 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -6.772 0.586 -0.136 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 -8.138 1.016 -0.593 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 N LIG 1 -8.413 0.848 -2.010 0.00 0.00 -0.296 NA ATOM 21 C LIG 1 -8.460 -0.539 -2.489 0.00 0.00 +0.121 C ATOM 22 C LIG 1 -8.220 -0.444 -3.997 0.00 0.00 +0.181 C ATOM 23 F LIG 1 -9.290 -0.909 -4.694 0.00 0.00 -0.244 F ATOM 24 C LIG 1 -8.024 1.038 -4.280 0.00 0.00 +0.053 C ATOM 25 C LIG 1 -7.578 1.599 -2.941 0.00 0.00 +0.087 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 5.031 2.240 3.582 0.00 0.00 +0.022 C ATOM 27 C LIG 1 4.391 1.580 2.356 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 5.456 1.032 1.393 0.00 0.00 +0.225 C ATOM 29 N LIG 1 4.928 0.702 0.162 0.00 0.00 -0.268 N ATOM 30 H LIG 1 3.942 0.813 -0.028 0.00 0.00 +0.156 HD ATOM 31 O LIG 1 6.639 0.928 1.714 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 5.632 0.209 -0.908 0.00 0.00 +0.147 A ATOM 33 N LIG 1 4.975 -0.015 -2.053 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 5.921 -0.490 -2.881 0.00 0.00 -0.280 N ATOM 35 H LIG 1 5.665 -0.723 -3.836 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 7.149 -0.575 -2.302 0.00 0.00 +0.041 A ATOM 37 C LIG 1 7.004 -0.107 -1.020 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 C LIG 1 8.450 -1.060 -2.977 0.00 0.00 +0.037 C ATOM 39 C LIG 1 8.476 -2.434 -3.595 0.00 0.00 +0.010 C ATOM 40 C LIG 1 9.235 -2.167 -2.325 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 9