REMARK Name = BDB032080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.461 0.096 -2.150 0.00 0.00 -0.322 N ATOM 2 C LIG 1 1.987 -1.117 -1.799 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.142 -0.891 -1.082 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.897 -2.036 -0.622 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.292 -3.256 -0.951 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.112 -3.322 -1.678 0.00 0.00 +0.204 A ATOM 7 C LIG 1 3.959 -4.468 -0.529 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.965 -1.943 -0.024 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.317 0.515 -0.973 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.426 -2.307 -2.118 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.260 1.099 -1.654 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.337 1.288 -0.291 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.609 1.054 1.064 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.592 1.791 1.748 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.308 2.774 1.050 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.032 3.006 -0.305 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 6.907 4.216 -1.175 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.053 2.273 -0.974 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 5.789 1.468 3.194 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.062 0.677 3.784 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.808 2.087 3.853 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.921 1.916 4.842 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.370 2.798 3.396 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.277 3.522 1.677 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.641 4.139 1.011 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.264 0.287 -2.948 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.278 -1.000 -1.574 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.600 -1.743 -1.766 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.999 0.246 -2.109 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.697 1.252 -1.994 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.415 -0.880 0.486 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -4.519 -2.175 0.858 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.581 -3.050 0.432 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.507 -2.707 -0.366 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.393 -3.930 -0.850 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.376 -1.373 -0.756 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.341 -0.463 -0.308 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -5.251 2.452 0.579 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -5.816 1.125 0.066 0.00 0.00 +0.097 C ATOM 40 N LIG 1 -5.369 0.025 0.953 0.00 0.00 -0.308 N ATOM 41 C LIG 1 -6.419 -0.561 1.808 0.00 0.00 +0.135 C ATOM 42 C LIG 1 -7.369 0.534 2.312 0.00 0.00 +0.179 C ATOM 43 O LIG 1 -8.002 1.300 1.276 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -7.362 1.169 0.001 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7