REMARK Name = BDB044650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.474 1.140 -0.591 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.800 1.137 0.319 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.431 1.817 0.980 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.894 0.436 -0.447 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.179 -0.618 -1.013 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.218 0.786 0.460 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.940 1.105 -0.873 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -5.487 1.139 -0.870 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.092 2.041 0.216 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.784 3.523 0.005 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.814 3.947 -1.464 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.595 2.970 -2.331 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.013 1.553 -2.268 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.464 -0.647 0.978 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 P LIG 1 -2.449 -1.052 2.430 0.00 0.00 +0.363 P ATOM 16 O LIG 1 -1.975 0.116 3.248 0.00 0.00 -0.256 OA BRANCH 15 17 ATOM 17 O LIG 1 -1.270 -2.045 1.948 0.00 0.00 -0.306 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.583 -3.236 1.244 0.00 0.00 +0.167 C ATOM 19 C LIG 1 -0.661 -4.337 1.726 0.00 0.00 +0.034 C ENDBRANCH 17 18 ENDBRANCH 15 17 BRANCH 15 20 ATOM 20 O LIG 1 -3.417 -2.051 3.272 0.00 0.00 -0.306 OA BRANCH 20 22 ATOM 21 C LIG 1 -3.825 -3.538 5.091 0.00 0.00 +0.034 C ATOM 22 C LIG 1 -2.990 -2.380 4.587 0.00 0.00 +0.167 C ENDBRANCH 20 22 ENDBRANCH 15 20 ENDBRANCH 14 15 BRANCH 14 23 ATOM 23 O LIG 1 -4.848 -0.787 1.381 0.00 0.00 -0.378 OA ATOM 24 H LIG 1 -4.870 -1.462 2.091 0.00 0.00 +0.211 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.502 0.180 -0.968 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.395 -0.299 -1.857 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.317 -0.391 -0.017 0.00 0.00 +0.234 C ATOM 28 O LIG 1 2.235 -0.105 1.179 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.348 -1.406 -0.551 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 4.386 -1.513 0.473 0.00 0.00 -0.269 N ATOM 31 H LIG 1 4.065 -1.690 1.419 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.435 -0.641 0.462 0.00 0.00 +0.401 C ATOM 33 O LIG 1 5.797 0.004 -0.510 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 5.972 -0.593 1.702 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 7.064 0.314 1.997 0.00 0.00 +0.107 C ATOM 36 C LIG 1 6.656 1.776 1.777 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.348 0.107 3.494 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.320 -0.060 1.201 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 2.693 -2.769 -0.812 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 2.223 -2.927 -2.241 0.00 0.00 -0.045 A ATOM 41 C LIG 1 0.861 -2.891 -2.558 0.00 0.00 +0.004 A ATOM 42 C LIG 1 0.441 -3.010 -3.885 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.378 -3.177 -4.905 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.736 -3.224 -4.599 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.156 -3.100 -3.275 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.346 2.252 -1.644 0.00 0.00 +0.034 C BRANCH 46 47 ATOM 47 C LIG 1 1.625 3.090 -1.854 0.00 0.00 -0.015 C ATOM 48 C LIG 1 1.401 4.093 -2.990 0.00 0.00 +0.007 C ATOM 49 C LIG 1 2.050 3.831 -0.586 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20