REMARK Name = BDB044342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.778 -0.938 -0.773 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.489 -1.599 -0.030 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.505 -2.139 -0.903 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.459 -0.708 0.130 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.510 0.228 0.933 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.762 -1.516 0.695 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 3.788 -0.626 -0.063 0.00 0.00 +0.152 C BRANCH 7 8 ATOM 8 O LIG 1 3.961 -1.139 -1.392 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 4.349 -0.421 -1.940 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.373 0.861 -0.089 0.00 0.00 +0.137 C BRANCH 10 12 ATOM 11 C LIG 1 5.209 1.851 -1.454 0.00 0.00 +0.213 C ATOM 12 N LIG 1 4.504 1.766 -0.276 0.00 0.00 -0.313 N ATOM 13 H LIG 1 4.709 2.423 0.467 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.968 1.137 -2.420 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.290 2.917 -1.425 0.00 0.00 +0.098 C BRANCH 15 17 ATOM 16 C LIG 1 8.074 4.142 -2.703 0.00 0.00 +0.008 C ATOM 17 C LIG 1 7.245 2.857 -2.627 0.00 0.00 -0.008 C ATOM 18 C LIG 1 8.177 1.646 -2.540 0.00 0.00 +0.008 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 3.291 -2.955 0.908 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 3.933 -3.209 2.291 0.00 0.00 -0.015 C ATOM 21 C LIG 1 5.146 -2.324 2.573 0.00 0.00 +0.007 C ATOM 22 C LIG 1 4.335 -4.684 2.406 0.00 0.00 +0.007 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.819 -0.027 -0.271 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.504 0.919 -0.094 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.854 -0.491 0.515 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -3.092 -1.685 0.682 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.667 0.616 1.213 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -5.002 0.091 1.471 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -5.068 -0.763 2.010 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -5.984 0.197 0.533 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -5.941 0.921 -0.448 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.987 -0.647 0.863 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -8.160 -0.770 0.019 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -7.793 -1.298 -1.374 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -9.041 -1.813 0.723 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.933 0.552 -0.055 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -2.942 1.012 2.508 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -3.420 2.333 3.064 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -2.738 3.519 2.757 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -3.188 4.742 3.256 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.322 4.792 4.065 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.006 3.620 4.375 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.559 2.395 3.877 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 -0.464 -0.627 -2.240 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 C LIG 1 -0.016 -1.825 -3.006 0.00 0.00 +0.061 A ATOM 46 N LIG 1 0.953 -2.663 -2.504 0.00 0.00 -0.241 NA ATOM 47 C LIG 1 1.125 -3.591 -3.417 0.00 0.00 +0.196 A ATOM 48 N LIG 1 0.295 -3.401 -4.484 0.00 0.00 -0.351 N ATOM 49 H LIG 1 0.243 -3.988 -5.305 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -0.439 -2.275 -4.239 0.00 0.00 +0.107 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19