REMARK Name = BDB044655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.129 -0.030 -1.739 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.104 -0.023 -0.712 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.283 0.748 -1.344 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.827 -0.539 -0.639 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.481 -1.344 0.224 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.203 -0.408 0.188 0.00 0.00 +0.109 C BRANCH 6 7 ATOM 7 C LIG 1 -3.616 -1.880 -0.033 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -3.985 -2.252 -1.493 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.306 -3.755 -1.609 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.653 -4.131 -0.990 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.791 -3.277 -1.542 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.494 -1.783 -1.434 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.151 -1.432 -2.071 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.887 -0.111 1.676 0.00 0.00 +0.195 C BRANCH 14 15 ATOM 15 O LIG 1 -2.143 1.114 1.800 0.00 0.00 -0.382 OA ATOM 16 H LIG 1 -1.316 0.985 1.297 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 -4.350 0.103 2.716 0.00 0.00 +0.117 P ATOM 18 O LIG 1 -5.520 -0.752 2.305 0.00 0.00 -0.318 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.803 1.840 2.748 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -5.346 2.370 1.435 0.00 0.00 +0.012 C ENDBRANCH 17 19 BRANCH 17 22 ATOM 21 C LIG 1 -2.631 0.435 4.933 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -3.843 -0.295 4.395 0.00 0.00 +0.068 C ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.495 -0.232 -1.274 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.812 -1.193 -1.207 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.061 0.675 -0.400 0.00 0.00 +0.234 C ATOM 26 O LIG 1 1.485 1.706 -0.050 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.435 0.259 0.155 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 4.153 1.477 0.523 0.00 0.00 -0.303 N ATOM 29 H LIG 1 3.699 2.068 1.210 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 4.950 2.119 -0.404 0.00 0.00 +0.217 C ATOM 31 O LIG 1 5.204 1.647 -1.506 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 5.469 3.468 0.086 0.00 0.00 +0.075 C ATOM 33 C LIG 1 6.408 3.295 1.292 0.00 0.00 +0.013 C ATOM 34 C LIG 1 7.691 4.040 0.936 0.00 0.00 +0.001 C ATOM 35 C LIG 1 7.739 3.976 -0.579 0.00 0.00 +0.001 C ATOM 36 C LIG 1 6.289 4.218 -0.972 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 3.218 -0.667 1.360 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 4.500 -1.278 1.878 0.00 0.00 -0.045 A ATOM 39 C LIG 1 5.169 -2.263 1.136 0.00 0.00 +0.004 A ATOM 40 C LIG 1 6.353 -2.826 1.613 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.882 -2.410 2.833 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.226 -1.432 3.578 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.040 -0.868 3.104 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 -0.121 -0.786 -3.055 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 -0.867 0.061 -4.108 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -1.362 -0.834 -5.247 0.00 0.00 +0.007 C ATOM 47 C LIG 1 0.028 1.169 -4.678 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17