REMARK Name = BDB017321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.411 1.323 0.999 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -0.752 0.723 1.309 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -1.823 1.493 1.595 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -1.742 2.880 1.557 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 -3.072 3.911 1.908 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 -0.515 3.406 1.235 0.00 0.00 +0.137 A ATOM 7 N LIG 1 0.568 2.654 0.959 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.470 0.460 0.714 0.00 0.00 -0.281 N ATOM 9 H LIG 1 1.121 -0.488 0.783 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 N LIG 1 4.864 0.417 -0.194 0.00 0.00 -0.237 N ATOM 11 N LIG 1 4.708 1.764 -0.118 0.00 0.00 -0.173 NA ATOM 12 C LIG 1 3.428 1.935 0.224 0.00 0.00 +0.158 A ATOM 13 C LIG 1 2.748 0.716 0.378 0.00 0.00 +0.072 A ATOM 14 C LIG 1 3.690 -0.244 0.105 0.00 0.00 +0.137 A BRANCH 10 18 ATOM 15 C LIG 1 8.594 -1.097 -1.224 0.00 0.00 +0.215 A ATOM 16 N LIG 1 8.434 0.239 -1.146 0.00 0.00 -0.219 NA ATOM 17 C LIG 1 7.199 0.687 -0.807 0.00 0.00 +0.142 A ATOM 18 C LIG 1 6.116 -0.146 -0.541 0.00 0.00 +0.084 A ATOM 19 C LIG 1 6.316 -1.526 -0.631 0.00 0.00 +0.034 A ATOM 20 C LIG 1 7.578 -2.007 -0.979 0.00 0.00 +0.069 A BRANCH 15 22 ATOM 21 C LIG 1 10.810 -0.634 -1.807 0.00 0.00 +0.279 C ATOM 22 O LIG 1 9.822 -1.630 -1.564 0.00 0.00 -0.480 OA ENDBRANCH 15 22 ENDBRANCH 10 18 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 N LIG 1 -3.065 0.876 1.878 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -3.460 1.347 2.691 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.054 -0.582 2.018 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.405 -1.041 2.595 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -5.234 -1.495 1.406 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -4.209 -2.119 0.463 0.00 0.00 +0.013 C ATOM 29 C LIG 1 -4.852 -1.985 -0.910 0.00 0.00 +0.111 C ATOM 30 N LIG 1 -5.692 -0.802 -0.810 0.00 0.00 -0.300 N ATOM 31 C LIG 1 -6.216 -0.203 -1.941 0.00 0.00 +0.229 C ATOM 32 O LIG 1 -6.024 -0.678 -3.060 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 -5.873 -0.383 0.574 0.00 0.00 +0.111 C ATOM 34 C LIG 1 -2.940 -1.277 0.647 0.00 0.00 +0.027 C BRANCH 31 35 ATOM 35 C LIG 1 -7.035 1.049 -1.708 0.00 0.00 +0.214 C BRANCH 35 36 ATOM 36 C LIG 1 -7.476 1.672 -2.958 0.00 0.00 +0.072 C ATOM 37 N LIG 1 -7.862 2.221 -3.906 0.00 0.00 -0.196 NA ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 8