REMARK Name = BDB020069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.206 -1.389 0.659 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.481 -2.582 0.897 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.816 -2.557 1.329 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.438 -1.311 1.532 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.753 -0.106 1.311 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.418 -0.160 0.894 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.547 -3.811 1.568 0.00 0.00 -0.009 A ATOM 8 C LIG 1 -3.603 -4.252 0.734 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -4.272 -5.451 1.049 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -3.888 -6.205 2.151 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -4.536 -7.343 2.428 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -2.845 -5.795 2.966 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.180 -4.604 2.675 0.00 0.00 +0.012 A BRANCH 8 14 ATOM 14 C LIG 1 -4.054 -3.469 -0.476 0.00 0.00 +0.372 C ATOM 15 F LIG 1 -3.032 -3.039 -1.266 0.00 0.00 -0.204 F ATOM 16 F LIG 1 -4.772 -2.358 -0.143 0.00 0.00 -0.204 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.927 -0.478 -0.765 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.225 0.188 -1.046 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.605 -1.438 0.167 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.376 -2.293 0.584 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.300 -0.160 -1.091 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 2.932 4.516 0.856 0.00 0.00 +0.047 C ATOM 23 C LIG 1 3.637 3.197 0.764 0.00 0.00 -0.015 A ATOM 24 C LIG 1 4.732 2.919 1.582 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.182 3.850 2.437 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.371 1.685 1.538 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.911 0.697 0.667 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.806 0.939 -0.165 0.00 0.00 -0.027 A ATOM 29 C LIG 1 3.173 2.196 -0.101 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.472 0.261 -2.534 0.00 0.00 +0.014 C ATOM 31 C LIG 1 2.732 -0.442 -3.650 0.00 0.00 +0.006 C ATOM 32 C LIG 1 2.429 1.000 -3.347 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.442 1.230 1.495 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -2.491 1.965 0.245 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -1.545 2.901 -0.195 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -0.545 3.420 0.423 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -0.514 3.077 1.383 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -1.911 3.163 -1.517 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -1.264 4.159 -2.334 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -3.039 2.432 -1.853 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -3.382 1.690 -0.791 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8