REMARK Name = BDB030760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.165 2.480 -0.552 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -1.835 3.083 -0.085 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 16 ATOM 3 C LIG 1 -7.416 2.122 0.556 0.00 0.00 +0.028 C ATOM 4 C LIG 1 -6.875 0.692 0.513 0.00 0.00 +0.071 C ATOM 5 N LIG 1 -5.923 0.581 -0.588 0.00 0.00 -0.338 N ATOM 6 H LIG 1 -5.502 1.461 -0.862 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -5.101 -0.532 -0.788 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -3.637 -0.303 -0.947 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -2.805 -1.352 -1.372 0.00 0.00 +0.054 A ATOM 10 N LIG 1 -3.349 -2.654 -1.558 0.00 0.00 -0.308 N ATOM 11 C LIG 1 -4.678 -2.938 -1.278 0.00 0.00 +0.295 A ATOM 12 O LIG 1 -5.143 -4.079 -1.323 0.00 0.00 -0.264 OA ATOM 13 C LIG 1 -2.490 -3.753 -1.972 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -1.439 -1.101 -1.577 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -0.886 0.156 -1.319 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -1.667 1.190 -0.816 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -3.041 0.947 -0.656 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -5.576 -1.792 -0.915 0.00 0.00 +0.207 A ATOM 19 O LIG 1 -6.927 -2.105 -0.846 0.00 0.00 -0.485 OA ATOM 20 C LIG 1 -7.537 -1.739 0.388 0.00 0.00 +0.231 C ATOM 21 C LIG 1 -8.027 -0.299 0.353 0.00 0.00 +0.063 C ENDBRANCH 1 16 BRANCH 1 22 ATOM 22 C LIG 1 0.158 2.899 -0.247 0.00 0.00 +0.147 A ATOM 23 C LIG 1 0.433 4.257 -0.178 0.00 0.00 +0.099 A ATOM 24 CL LIG 1 -0.761 5.476 -0.387 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 1.736 4.595 0.090 0.00 0.00 +0.137 A ATOM 26 N LIG 1 2.716 3.691 0.281 0.00 0.00 -0.221 NA ATOM 27 C LIG 1 2.388 2.393 0.203 0.00 0.00 +0.220 A ATOM 28 N LIG 1 1.134 1.986 -0.064 0.00 0.00 -0.198 NA BRANCH 27 29 ATOM 29 N LIG 1 3.373 1.431 0.372 0.00 0.00 -0.300 N ATOM 30 C LIG 1 2.898 0.109 0.772 0.00 0.00 +0.108 C ATOM 31 C LIG 1 4.006 -0.704 1.437 0.00 0.00 +0.032 C ATOM 32 C LIG 1 5.322 -0.614 0.650 0.00 0.00 +0.078 C ATOM 33 C LIG 1 5.732 0.851 0.413 0.00 0.00 +0.032 C ATOM 34 C LIG 1 4.675 1.867 0.852 0.00 0.00 +0.108 C BRANCH 32 35 ATOM 35 C LIG 1 6.436 -1.377 1.373 0.00 0.00 +0.218 C ATOM 36 N LIG 1 7.612 -1.641 0.678 0.00 0.00 -0.307 N ATOM 37 C LIG 1 8.729 -2.233 1.400 0.00 0.00 +0.131 C ATOM 38 C LIG 1 7.892 -1.247 -0.695 0.00 0.00 +0.131 C ATOM 39 O LIG 1 6.289 -1.723 2.548 0.00 0.00 -0.275 OA ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 1 22 TORSDOF 4