REMARK Name = BDB041401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.318 -0.549 1.612 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.579 0.622 2.345 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.546 1.520 2.706 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.764 1.221 2.317 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.852 2.456 2.861 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -0.607 3.357 3.589 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.074 0.052 1.577 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.617 2.754 3.437 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.004 -0.815 1.254 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.489 -1.467 1.249 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 1.856 -0.100 -1.490 0.00 0.00 +0.046 C ATOM 12 C LIG 1 3.242 -0.197 -0.920 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.325 0.372 -1.635 0.00 0.00 +0.116 A ATOM 14 N LIG 1 4.336 1.019 -2.847 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 5.582 1.379 -3.118 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 6.350 0.965 -2.096 0.00 0.00 -0.247 N ATOM 17 C LIG 1 7.764 1.226 -2.129 0.00 0.00 +0.175 C ATOM 18 C LIG 1 5.617 0.332 -1.128 0.00 0.00 +0.089 A ATOM 19 C LIG 1 5.935 -0.248 0.096 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.872 -0.803 0.813 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.536 -0.793 0.341 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.103 -2.867 0.735 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 3.269 -3.812 0.678 0.00 0.00 +0.306 C ATOM 24 O LIG 1 3.628 -4.454 -0.296 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.889 -3.974 1.862 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 4.577 -4.647 1.670 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.474 -0.314 1.112 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.560 -0.451 -0.354 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -2.442 0.831 -1.077 0.00 0.00 +0.139 C ATOM 30 C LIG 1 -3.733 1.431 -1.659 0.00 0.00 +0.291 C ATOM 31 O LIG 1 -4.705 1.648 -0.624 0.00 0.00 -0.477 OA ATOM 32 C LIG 1 -5.475 0.568 -0.300 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -5.095 -0.780 -0.333 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -5.950 -1.778 0.033 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -7.168 -1.411 0.459 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -7.623 -0.118 0.557 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -6.750 0.890 0.172 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -3.721 -1.254 -0.768 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -3.402 2.766 -2.325 0.00 0.00 +0.428 C ATOM 40 F LIG 1 -2.506 2.595 -3.327 0.00 0.00 -0.167 F ATOM 41 F LIG 1 -4.506 3.325 -2.875 0.00 0.00 -0.167 F ATOM 42 F LIG 1 -2.877 3.659 -1.459 0.00 0.00 -0.167 F ENDBRANCH 30 39 BRANCH 35 43 ATOM 43 O LIG 1 -7.964 -2.449 0.812 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 -7.362 -3.193 0.636 0.00 0.00 +0.294 HD ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9