REMARK Name = BDB022261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.657 -0.525 -0.321 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.247 -0.997 -0.248 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.837 -2.109 -1.008 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.493 -2.511 -0.958 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.432 -1.847 -0.147 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.041 -0.778 0.655 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -2.795 -2.826 -1.785 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.389 -3.987 -2.561 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -4.135 -2.483 -1.779 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -5.017 -3.096 -2.378 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.300 -0.367 0.590 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -4.519 -1.277 -1.019 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -3.988 0.660 0.331 0.00 0.00 -0.340 N ATOM 14 H LIG 1 -3.224 1.331 0.343 0.00 0.00 +0.146 HD BRANCH 13 16 ATOM 15 C LIG 1 -5.468 2.129 -0.948 0.00 0.00 +0.028 C ATOM 16 C LIG 1 -5.285 1.333 0.342 0.00 0.00 +0.070 C BRANCH 16 17 ATOM 17 C LIG 1 -5.332 2.147 1.614 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.558 3.434 1.788 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -6.063 3.462 1.751 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 N LIG 1 0.929 -0.063 1.481 0.00 0.00 -0.313 N ATOM 21 H LIG 1 0.460 0.352 2.285 0.00 0.00 +0.152 HD BRANCH 20 22 ATOM 22 C LIG 1 2.332 0.105 1.433 0.00 0.00 +0.054 A ATOM 23 C LIG 1 3.082 0.313 2.605 0.00 0.00 +0.110 A ATOM 24 C LIG 1 4.461 0.425 2.486 0.00 0.00 +0.149 A ATOM 25 CL LIG 1 5.506 0.679 3.833 0.00 0.00 -0.061 Cl ATOM 26 N LIG 1 5.142 0.345 1.323 0.00 0.00 -0.229 NA ATOM 27 C LIG 1 4.416 0.145 0.202 0.00 0.00 +0.129 A ATOM 28 C LIG 1 3.029 0.022 0.220 0.00 0.00 +0.057 A BRANCH 27 29 ATOM 29 C LIG 1 5.133 0.054 -1.113 0.00 0.00 +0.265 C ATOM 30 N LIG 1 6.499 0.223 -1.148 0.00 0.00 -0.296 N ATOM 31 C LIG 1 7.533 0.074 -0.138 0.00 0.00 +0.109 C ATOM 32 C LIG 1 8.541 0.137 -1.290 0.00 0.00 +0.038 C ATOM 33 C LIG 1 7.381 -0.130 -2.252 0.00 0.00 +0.109 C ATOM 34 O LIG 1 4.481 -0.157 -2.136 0.00 0.00 -0.268 OA ENDBRANCH 27 29 BRANCH 23 35 ATOM 35 C LIG 1 2.450 0.407 3.882 0.00 0.00 +0.104 C ATOM 36 N LIG 1 1.887 0.495 4.893 0.00 0.00 -0.191 NA ENDBRANCH 23 35 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 7