REMARK Name = BDB046483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.605 -1.547 -0.242 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 O LIG 1 -3.510 -1.369 -0.478 0.00 0.00 -0.270 OA ATOM 3 C LIG 1 -2.858 -0.465 0.028 0.00 0.00 +0.245 C ATOM 4 N LIG 1 -1.508 -0.528 0.299 0.00 0.00 -0.300 N ATOM 5 H LIG 1 -1.056 0.377 0.389 0.00 0.00 +0.150 HD BRANCH 3 6 ATOM 6 C LIG 1 -3.523 0.825 0.382 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -3.005 1.667 1.379 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -3.600 2.905 1.646 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -4.780 3.244 0.965 0.00 0.00 +0.053 A ATOM 10 N LIG 1 -5.438 4.440 1.280 0.00 0.00 -0.322 N ATOM 11 H LIG 1 -6.303 4.688 0.818 0.00 0.00 +0.169 HD ATOM 12 C LIG 1 -5.004 5.314 2.239 0.00 0.00 +0.253 A ATOM 13 C LIG 1 -3.733 4.983 2.919 0.00 0.00 +0.116 A ATOM 14 O LIG 1 -5.621 6.336 2.519 0.00 0.00 -0.268 OA ATOM 15 C LIG 1 -5.325 2.398 -0.003 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -3.061 3.865 2.624 0.00 0.00 +0.131 A ATOM 17 C LIG 1 -4.689 1.191 -0.300 0.00 0.00 +0.015 A BRANCH 16 18 ATOM 18 O LIG 1 -1.833 3.619 3.204 0.00 0.00 -0.506 OA ATOM 19 H LIG 1 -1.246 3.209 2.539 0.00 0.00 +0.292 HD ENDBRANCH 16 18 ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.003 -0.998 -1.554 0.00 0.00 +0.234 C ATOM 21 N LIG 1 1.323 -1.336 -1.745 0.00 0.00 -0.313 N ATOM 22 H LIG 1 1.762 -2.011 -1.130 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -0.619 -0.279 -2.337 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 2.112 -0.742 -2.802 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 2.655 0.651 -2.437 0.00 0.00 +0.056 C BRANCH 25 26 ATOM 26 C LIG 1 3.625 0.639 -1.262 0.00 0.00 -0.019 A ATOM 27 C LIG 1 3.370 1.050 0.075 0.00 0.00 +0.072 A ATOM 28 C LIG 1 4.415 0.948 1.025 0.00 0.00 +0.029 A ATOM 29 C LIG 1 5.676 0.455 0.679 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.924 0.056 -0.622 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 7.471 -0.553 -1.056 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 4.917 0.146 -1.578 0.00 0.00 +0.025 A BRANCH 27 33 ATOM 33 N LIG 1 2.119 1.568 0.533 0.00 0.00 -0.200 N ATOM 34 N LIG 1 1.022 1.703 -0.237 0.00 0.00 -0.039 NA ATOM 35 N LIG 1 0.073 2.228 0.520 0.00 0.00 -0.023 NA ATOM 36 N LIG 1 0.504 2.387 1.801 0.00 0.00 -0.116 NA ATOM 37 C LIG 1 1.760 1.997 1.798 0.00 0.00 +0.250 A ENDBRANCH 27 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 -1.175 -2.962 -0.413 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -0.087 -4.014 -0.487 0.00 0.00 -0.045 A ATOM 40 C LIG 1 0.560 -4.449 0.677 0.00 0.00 +0.004 A ATOM 41 C LIG 1 1.590 -5.388 0.604 0.00 0.00 +0.000 A ATOM 42 C LIG 1 1.980 -5.901 -0.631 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.338 -5.480 -1.794 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.307 -4.542 -1.724 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 10