REMARK Name = BDB044465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.002 -0.662 -0.432 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.127 0.594 -0.601 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.330 -0.065 -1.358 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.043 0.293 0.182 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.090 0.762 1.317 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.256 1.417 -0.140 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.211 0.561 0.754 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 O LIG 1 -2.548 0.150 1.968 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -1.623 0.474 1.940 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.495 1.299 1.178 0.00 0.00 +0.073 C BRANCH 10 12 ATOM 11 C LIG 1 -5.865 0.523 3.147 0.00 0.00 +0.017 C ATOM 12 C LIG 1 -5.479 0.385 1.868 0.00 0.00 +0.010 C BRANCH 12 13 ATOM 13 C LIG 1 -6.082 -0.674 1.008 0.00 0.00 +0.240 C ATOM 14 N LIG 1 -6.129 -1.914 1.593 0.00 0.00 -0.311 N ATOM 15 H LIG 1 -5.698 -2.039 2.499 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -6.428 -0.432 -0.142 0.00 0.00 -0.271 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.626 -3.075 0.887 0.00 0.00 +0.107 C BRANCH 17 18 ATOM 18 C LIG 1 -8.156 -3.191 0.959 0.00 0.00 -0.000 C ATOM 19 C LIG 1 -8.632 -3.460 2.388 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -8.642 -4.302 0.028 0.00 0.00 +0.009 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.944 2.020 -1.384 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 -3.323 3.509 -1.230 0.00 0.00 -0.009 C ATOM 23 C LIG 1 -2.081 4.418 -1.267 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -2.456 5.897 -1.194 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -3.442 6.282 -2.291 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.679 5.392 -2.266 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.309 3.913 -2.341 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 2.145 -0.638 0.489 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.989 -0.177 1.383 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.404 -1.035 0.107 0.00 0.00 +0.234 C ATOM 31 O LIG 1 3.625 -1.542 -0.992 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 4.506 -0.803 1.159 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 5.706 -1.505 0.735 0.00 0.00 -0.269 N ATOM 34 H LIG 1 5.834 -1.683 -0.255 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 6.741 -1.780 1.565 0.00 0.00 +0.401 C ATOM 36 O LIG 1 6.750 -1.535 2.761 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 7.742 -2.337 0.851 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 8.993 -2.699 1.489 0.00 0.00 +0.107 C ATOM 39 C LIG 1 9.844 -3.308 0.364 0.00 0.00 +0.055 C ATOM 40 C LIG 1 8.786 -3.762 2.574 0.00 0.00 +0.055 C ATOM 41 C LIG 1 9.714 -1.460 2.033 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 4.740 0.696 1.433 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 5.273 1.481 0.254 0.00 0.00 -0.045 A ATOM 44 C LIG 1 6.655 1.606 0.053 0.00 0.00 +0.004 A ATOM 45 C LIG 1 7.151 2.310 -1.044 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.271 2.899 -1.951 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.896 2.786 -1.759 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.397 2.082 -0.661 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 0.442 -2.078 -0.608 0.00 0.00 +0.088 C BRANCH 49 50 ATOM 50 C LIG 1 -0.247 -2.264 -1.919 0.00 0.00 +0.061 A ATOM 51 N LIG 1 -1.421 -1.600 -2.200 0.00 0.00 -0.241 NA ATOM 52 C LIG 1 -1.770 -1.996 -3.403 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -0.855 -2.863 -3.929 0.00 0.00 -0.351 N ATOM 54 H LIG 1 -0.903 -3.298 -4.840 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 0.128 -3.039 -2.995 0.00 0.00 +0.107 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20