REMARK Name = BDB004342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.222 0.723 -0.562 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.689 0.800 0.804 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.280 0.199 0.890 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.203 -1.096 0.072 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.523 -0.827 -1.415 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.252 0.499 -1.632 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.591 0.098 -2.066 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.437 0.727 -1.137 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -5.847 1.349 -0.029 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -4.459 1.355 0.141 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.595 0.732 -0.767 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.198 0.106 -1.870 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.959 0.656 -1.284 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -8.547 -0.654 -0.689 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -10.078 -0.563 -0.702 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.606 0.559 0.007 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.019 1.760 -0.289 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -10.762 2.889 0.064 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -10.274 4.157 -0.226 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.048 4.317 -0.858 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.297 3.186 -1.192 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.757 1.891 -0.881 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -7.977 -1.111 0.655 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.358 -0.553 1.882 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.786 -0.999 3.079 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.821 -2.002 3.069 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.424 -2.563 1.860 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.997 -2.121 0.665 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -11.043 5.231 0.113 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -10.643 6.032 -0.264 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -5.406 -0.948 -4.202 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -6.217 -0.540 -3.108 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 1.086 -1.926 0.265 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.337 -1.349 -0.264 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 2.867 -0.260 0.572 0.00 0.00 +0.085 C ATOM 36 C LIG 1 4.371 -0.324 0.853 0.00 0.00 +0.023 C ATOM 37 C LIG 1 5.166 -0.625 -0.424 0.00 0.00 +0.021 C ATOM 38 C LIG 1 4.592 -1.842 -1.172 0.00 0.00 +0.023 C ATOM 39 C LIG 1 3.330 -2.404 -0.510 0.00 0.00 +0.085 C BRANCH 37 40 ATOM 40 C LIG 1 6.652 -0.763 -0.138 0.00 0.00 -0.044 A ATOM 41 C LIG 1 7.579 0.035 -0.819 0.00 0.00 +0.006 A ATOM 42 C LIG 1 8.947 -0.040 -0.523 0.00 0.00 +0.023 A ATOM 43 C LIG 1 9.424 -0.884 0.484 0.00 0.00 +0.028 A ATOM 44 C LIG 1 8.504 -1.743 1.097 0.00 0.00 +0.023 A ATOM 45 C LIG 1 7.138 -1.680 0.801 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 N LIG 1 10.780 -0.999 0.819 0.00 0.00 -0.333 N ATOM 47 H LIG 1 10.878 -1.443 1.737 0.00 0.00 +0.147 HD BRANCH 46 48 ATOM 48 C LIG 1 11.625 0.206 0.754 0.00 0.00 +0.158 C ATOM 49 C LIG 1 12.352 0.404 2.097 0.00 0.00 +0.239 C ATOM 50 O LIG 1 12.025 -0.175 3.131 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 13.420 1.269 2.079 0.00 0.00 -0.255 N ATOM 52 H LIG 1 13.904 1.345 2.965 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 14.238 1.447 0.992 0.00 0.00 +0.219 C ATOM 54 O LIG 1 15.410 1.776 1.135 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 13.611 1.221 -0.365 0.00 0.00 +0.098 C ATOM 56 C LIG 1 12.681 0.017 -0.333 0.00 0.00 +0.041 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10