REMARK Name = BDB035207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.406 0.534 -0.330 0.00 0.00 -0.299 N ATOM 2 H LIG 1 -1.863 -0.298 -0.683 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -4.402 2.631 -0.230 0.00 0.00 +0.076 A ATOM 4 N LIG 1 -3.987 3.743 -0.871 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -2.716 3.753 -1.283 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.828 2.764 -1.129 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -2.261 1.651 -0.517 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -3.558 1.549 -0.042 0.00 0.00 +0.072 A BRANCH 3 14 ATOM 9 C LIG 1 -7.883 1.253 3.126 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -7.549 1.994 1.857 0.00 0.00 -0.045 A ATOM 11 C LIG 1 -8.529 2.690 1.116 0.00 0.00 -0.025 A ATOM 12 C LIG 1 -8.130 3.334 -0.068 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.796 3.316 -0.491 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.804 2.645 0.237 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.208 1.996 1.418 0.00 0.00 +0.013 A BRANCH 11 16 ATOM 16 C LIG 1 -9.993 2.692 1.543 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -10.716 4.022 1.304 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 N LIG 1 -10.678 1.607 0.863 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -10.343 1.329 -0.053 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -11.793 0.979 1.393 0.00 0.00 +0.302 C ATOM 21 O LIG 1 -12.244 1.308 2.489 0.00 0.00 -0.265 OA BRANCH 20 22 ATOM 22 C LIG 1 -12.356 -0.071 0.561 0.00 0.00 +0.313 A ATOM 23 O LIG 1 -11.800 -0.333 -0.660 0.00 0.00 -0.328 OA ATOM 24 N LIG 1 -12.528 -1.383 -1.215 0.00 0.00 -0.060 NA ATOM 25 C LIG 1 -13.456 -1.647 -0.281 0.00 0.00 +0.178 A ATOM 26 N LIG 1 -13.378 -0.854 0.836 0.00 0.00 -0.187 NA BRANCH 25 27 ATOM 27 C LIG 1 -14.477 -2.746 -0.439 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -15.251 -2.578 -1.760 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -15.497 -2.727 0.717 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -13.775 -4.117 -0.440 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 3 14 ENDBRANCH 1 7 BRANCH 1 31 ATOM 31 C LIG 1 -0.007 0.477 -0.514 0.00 0.00 +0.032 A ATOM 32 C LIG 1 0.591 -0.738 -0.870 0.00 0.00 +0.025 A ATOM 33 C LIG 1 1.982 -0.850 -1.016 0.00 0.00 +0.025 A ATOM 34 C LIG 1 2.831 0.235 -0.778 0.00 0.00 +0.030 A ATOM 35 C LIG 1 2.225 1.438 -0.389 0.00 0.00 +0.025 A ATOM 36 C LIG 1 0.835 1.558 -0.253 0.00 0.00 +0.025 A BRANCH 34 37 ATOM 37 N LIG 1 4.219 0.175 -0.911 0.00 0.00 -0.325 N ATOM 38 C LIG 1 4.860 -0.821 -1.806 0.00 0.00 +0.084 C ATOM 39 C LIG 1 4.555 -0.483 -3.269 0.00 0.00 +0.029 C ATOM 40 C LIG 1 6.405 -0.811 -1.599 0.00 0.00 +0.106 C ATOM 41 N LIG 1 6.820 -1.187 -0.228 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 5.855 -0.678 0.774 0.00 0.00 +0.103 C ATOM 43 C LIG 1 4.982 0.512 0.312 0.00 0.00 +0.121 C BRANCH 41 44 ATOM 44 C LIG 1 8.198 -0.770 0.085 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 9.257 -1.347 -0.877 0.00 0.00 +0.050 C BRANCH 45 46 ATOM 46 C LIG 1 10.699 -1.204 -0.436 0.00 0.00 -0.046 A ATOM 47 C LIG 1 11.152 -0.175 0.391 0.00 0.00 +0.005 A ATOM 48 C LIG 1 12.504 -0.088 0.756 0.00 0.00 +0.024 A ATOM 49 C LIG 1 13.450 -1.014 0.293 0.00 0.00 +0.038 A ATOM 50 C LIG 1 12.992 -2.027 -0.556 0.00 0.00 +0.024 A ATOM 51 C LIG 1 11.642 -2.119 -0.918 0.00 0.00 +0.005 A BRANCH 49 52 ATOM 52 N LIG 1 14.829 -0.938 0.688 0.00 0.00 -0.255 N ATOM 53 C LIG 1 15.866 -1.393 -0.135 0.00 0.00 +0.313 C ATOM 54 O LIG 1 15.756 -1.894 -1.251 0.00 0.00 -0.252 OA ATOM 55 N LIG 1 17.132 -1.242 0.381 0.00 0.00 -0.240 N ATOM 56 H LIG 1 17.875 -1.563 -0.222 0.00 0.00 +0.159 HD ATOM 57 C LIG 1 17.454 -1.146 1.705 0.00 0.00 +0.222 C ATOM 58 O LIG 1 18.598 -1.336 2.107 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 16.309 -0.895 2.637 0.00 0.00 +0.115 C ATOM 60 C LIG 1 15.194 -0.192 1.888 0.00 0.00 +0.124 C ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 34 37 ENDBRANCH 1 31 TORSDOF 12