REMARK Name = BDB020759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.141 -0.270 1.279 0.00 0.00 +0.110 A ATOM 2 N LIG 1 1.787 1.002 1.340 0.00 0.00 -0.304 N ATOM 3 C LIG 1 1.133 2.218 1.161 0.00 0.00 +0.056 A ATOM 4 C LIG 1 2.028 3.249 1.391 0.00 0.00 +0.008 A ATOM 5 C LIG 1 3.275 2.656 1.701 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -0.252 2.168 0.850 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -0.908 0.989 0.789 0.00 0.00 +0.045 A ATOM 8 C LIG 1 3.097 1.293 1.670 0.00 0.00 +0.093 A ATOM 9 C LIG 1 -0.212 -0.287 1.079 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.030 -1.546 1.227 0.00 0.00 +0.048 C ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.671 4.656 1.440 0.00 0.00 -0.011 A ATOM 12 C LIG 1 1.239 5.338 0.297 0.00 0.00 +0.052 A ATOM 13 C LIG 1 0.852 6.675 0.389 0.00 0.00 +0.121 A ATOM 14 N LIG 1 0.943 7.318 1.577 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 1.369 6.647 2.668 0.00 0.00 +0.113 A ATOM 16 C LIG 1 1.740 5.325 2.651 0.00 0.00 +0.028 A BRANCH 13 17 ATOM 17 N LIG 1 0.372 7.396 -0.721 0.00 0.00 -0.321 N ATOM 18 C LIG 1 -0.314 8.641 -0.356 0.00 0.00 +0.130 C ATOM 19 C LIG 1 -0.247 6.635 -1.804 0.00 0.00 +0.130 C ENDBRANCH 13 17 ENDBRANCH 4 11 BRANCH 7 20 ATOM 20 C LIG 1 -2.377 1.153 0.473 0.00 0.00 +0.245 C ATOM 21 N LIG 1 -2.956 0.155 -0.267 0.00 0.00 -0.307 N ATOM 22 H LIG 1 -2.394 -0.592 -0.658 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -2.992 2.167 0.801 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.344 0.224 -0.696 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 -4.959 -1.138 -0.619 0.00 0.00 +0.075 A ATOM 26 C LIG 1 -6.096 -1.334 0.333 0.00 0.00 +0.257 A ATOM 27 O LIG 1 -6.591 -0.417 0.980 0.00 0.00 -0.267 OA ATOM 28 N LIG 1 -6.599 -2.613 0.430 0.00 0.00 -0.326 N ATOM 29 H LIG 1 -7.371 -2.713 1.079 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 -6.146 -3.692 -0.288 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -6.797 -5.013 -0.029 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -5.161 -3.506 -1.181 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.590 -2.192 -1.372 0.00 0.00 +0.132 A BRANCH 33 34 ATOM 34 O LIG 1 -3.547 -2.114 -2.277 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -4.036 -2.080 -3.618 0.00 0.00 +0.277 C ENDBRANCH 33 34 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 7 20 BRANCH 1 36 ATOM 36 N LIG 1 1.927 -1.419 1.520 0.00 0.00 -0.313 N BRANCH 36 37 ATOM 37 C LIG 1 2.621 -2.183 0.444 0.00 0.00 +0.077 C ATOM 38 C LIG 1 1.746 -2.491 -0.784 0.00 0.00 +0.038 C ATOM 39 C LIG 1 2.526 -2.393 -2.098 0.00 0.00 +0.086 C ATOM 40 N LIG 1 3.872 -2.971 -2.061 0.00 0.00 -0.294 NA ATOM 41 C LIG 1 4.674 -2.497 -0.922 0.00 0.00 +0.086 C ATOM 42 C LIG 1 3.940 -1.535 0.020 0.00 0.00 +0.038 C BRANCH 40 43 ATOM 43 C LIG 1 3.870 -4.451 -2.201 0.00 0.00 +0.198 C BRANCH 43 44 ATOM 44 C LIG 1 5.213 -5.162 -2.481 0.00 0.00 +0.402 C ATOM 45 F LIG 1 6.088 -5.015 -1.462 0.00 0.00 -0.169 F ATOM 46 F LIG 1 5.803 -4.712 -3.611 0.00 0.00 -0.169 F ATOM 47 F LIG 1 5.004 -6.493 -2.639 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 BRANCH 36 49 ATOM 48 C LIG 1 3.251 -2.011 3.543 0.00 0.00 +0.024 C ATOM 49 C LIG 1 1.894 -2.067 2.851 0.00 0.00 +0.103 C ENDBRANCH 36 49 ENDBRANCH 1 36 TORSDOF 11