REMARK Name = BDB033842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.015 -2.331 0.736 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.210 -1.551 0.142 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.226 -1.274 1.034 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.930 -1.218 2.003 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.235 -1.213 -1.042 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.310 -0.347 0.690 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 2.701 1.083 0.692 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.321 2.030 -0.096 0.00 0.00 -0.311 N ATOM 9 H LIG 1 3.885 1.705 -0.869 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.760 1.365 1.439 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 2.765 3.372 -0.231 0.00 0.00 +0.073 C ATOM 12 C LIG 1 1.603 3.390 -1.228 0.00 0.00 +0.022 C ATOM 13 C LIG 1 0.934 4.764 -1.289 0.00 0.00 +0.002 C ATOM 14 C LIG 1 1.885 5.921 -0.977 0.00 0.00 +0.000 C ATOM 15 C LIG 1 3.318 5.599 -1.377 0.00 0.00 +0.002 C ATOM 16 C LIG 1 3.859 4.368 -0.645 0.00 0.00 +0.022 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 4.128 -0.747 -0.547 0.00 0.00 +0.032 C BRANCH 17 18 ATOM 18 C LIG 1 4.646 -2.188 -0.481 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 5.533 -2.514 -1.685 0.00 0.00 +0.015 C BRANCH 19 20 ATOM 20 C LIG 1 6.022 -3.960 -1.635 0.00 0.00 +0.077 C BRANCH 20 21 ATOM 21 N LIG 1 6.901 -4.235 -2.764 0.00 0.00 -0.330 NA ATOM 22 H LIG 1 6.396 -4.092 -3.638 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 7.171 -5.217 -2.751 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 -2.400 -1.887 0.374 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -1.130 -2.040 -0.126 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -0.909 -1.762 -1.078 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -2.681 -2.147 1.545 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -3.459 -1.403 -0.638 0.00 0.00 +0.163 C BRANCH 28 30 ATOM 29 C LIG 1 -5.948 -1.422 -0.634 0.00 0.00 +0.213 C ATOM 30 N LIG 1 -4.754 -1.415 0.040 0.00 0.00 -0.304 N ATOM 31 H LIG 1 -4.729 -1.490 1.054 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -6.024 -1.383 -1.856 0.00 0.00 -0.276 OA BRANCH 29 34 ATOM 33 C LIG 1 -8.461 -1.389 -0.464 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -7.147 -1.479 0.291 0.00 0.00 +0.092 C ENDBRANCH 29 34 ENDBRANCH 28 30 BRANCH 28 35 ATOM 35 C LIG 1 -3.116 -0.038 -1.265 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -2.990 1.105 -0.282 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -4.118 1.855 0.083 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -4.022 2.915 1.001 0.00 0.00 -0.018 A ATOM 39 C LIG 1 -2.766 3.229 1.566 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -2.669 4.288 2.483 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -3.797 5.029 2.838 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -5.035 4.721 2.281 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -1.643 2.478 1.197 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -5.147 3.671 1.369 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -1.753 1.430 0.280 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.249 -3.856 0.865 0.00 0.00 +0.015 C ATOM 47 C LIG 1 0.680 -4.492 -0.464 0.00 0.00 +0.010 C BRANCH 46 48 ATOM 48 C LIG 1 1.240 -4.183 2.000 0.00 0.00 +0.002 C ATOM 49 C LIG 1 1.273 -5.662 2.366 0.00 0.00 +0.004 C ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 17