REMARK Name = BDB064870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.440 -1.313 -0.597 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.446 0.316 -0.104 0.00 0.00 +0.000 N ATOM 3 H LIG 1 -1.809 0.101 -1.061 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.225 -0.314 0.312 0.00 0.00 +0.000 C ATOM 5 O LIG 1 0.260 -0.075 1.452 0.00 0.00 +0.000 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.243 1.180 0.771 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 B LIG 1 -3.727 0.584 0.905 0.00 0.00 +0.000 B ATOM 8 O LIG 1 -4.481 0.828 2.130 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -5.812 0.572 1.757 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -5.844 0.442 0.177 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.615 1.604 -0.570 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.298 2.611 0.405 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -8.073 1.877 1.519 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -9.039 2.828 2.276 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -8.883 0.616 1.122 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -6.236 2.993 1.437 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -6.217 -0.741 2.461 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -6.702 1.768 2.247 0.00 0.00 +0.000 C ATOM 19 O LIG 1 -4.526 0.371 -0.292 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -2.201 2.655 0.304 0.00 0.00 +0.000 C BRANCH 20 22 ATOM 21 C LIG 1 -1.265 2.928 -2.060 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.538 2.890 -1.197 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.314 4.201 -1.382 0.00 0.00 +0.000 C ENDBRANCH 20 22 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.866 -1.439 -0.269 0.00 0.00 +0.000 N ATOM 25 H LIG 1 2.125 -1.802 0.676 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 2.911 -1.071 -1.186 0.00 0.00 +0.000 C ATOM 27 O LIG 1 2.639 -0.362 -2.194 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 4.315 -1.481 -0.948 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.631 -2.709 -0.332 0.00 0.00 +0.000 A ATOM 30 F LIG 1 3.660 -3.581 0.036 0.00 0.00 +0.000 F ATOM 31 C LIG 1 5.965 -3.077 -0.140 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.997 -2.236 -0.558 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.704 -1.007 -1.169 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.362 -0.645 -1.377 0.00 0.00 +0.000 A BRANCH 33 35 ATOM 35 C LIG 1 7.817 -0.101 -1.636 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 7.730 1.259 -0.984 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.068 1.496 0.369 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.919 2.807 0.884 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.245 3.071 2.228 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.716 2.049 3.053 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.871 0.758 2.550 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.448 3.822 0.035 0.00 0.00 +0.000 A ATOM 43 O LIG 1 7.300 5.003 0.455 0.00 0.00 +0.000 OA ATOM 44 N LIG 1 7.149 3.530 -1.257 0.00 0.00 +0.000 N ATOM 45 H LIG 1 6.800 4.284 -1.891 0.00 0.00 +0.000 HD ATOM 46 C LIG 1 8.553 0.479 1.219 0.00 0.00 +0.000 A ATOM 47 N LIG 1 7.284 2.296 -1.742 0.00 0.00 +0.000 NA ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -0.257 -2.677 -0.470 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 0.374 -3.704 -1.368 0.00 0.00 +0.000 A ATOM 50 C LIG 1 0.997 -4.883 -1.004 0.00 0.00 +0.000 A ATOM 51 C LIG 1 1.431 -5.476 -2.163 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.118 -6.689 -2.153 0.00 0.00 +0.000 A ATOM 53 C LIG 1 2.358 -7.300 -0.909 0.00 0.00 +0.000 A ATOM 54 C LIG 1 1.911 -6.691 0.284 0.00 0.00 +0.000 A ATOM 55 N LIG 1 1.107 -4.734 -3.235 0.00 0.00 +0.000 N ATOM 56 H LIG 1 1.314 -4.947 -4.236 0.00 0.00 +0.000 HD ATOM 57 C LIG 1 1.220 -5.467 0.245 0.00 0.00 +0.000 A ATOM 58 C LIG 1 0.457 -3.649 -2.757 0.00 0.00 +0.000 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 11