REMARK Name = BDB030477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.120 0.219 0.342 0.00 0.00 +0.160 A ATOM 2 C LIG 1 2.374 -0.298 0.705 0.00 0.00 +0.103 A ATOM 3 C LIG 1 3.413 -0.359 -0.254 0.00 0.00 +0.066 A ATOM 4 C LIG 1 3.108 0.138 -1.521 0.00 0.00 +0.135 A ATOM 5 N LIG 1 1.920 0.674 -1.889 0.00 0.00 -0.258 NA ATOM 6 C LIG 1 0.956 0.708 -0.948 0.00 0.00 +0.157 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.634 -0.828 2.076 0.00 0.00 +0.247 C ATOM 8 O LIG 1 3.484 -1.690 2.276 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 1.919 -0.318 3.122 0.00 0.00 -0.325 N ATOM 10 H LIG 1 2.079 -0.711 4.040 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 1.159 0.339 3.002 0.00 0.00 +0.145 HD ENDBRANCH 2 7 BRANCH 3 12 ATOM 12 N LIG 1 4.695 -0.843 0.077 0.00 0.00 -0.310 N ATOM 13 H LIG 1 4.689 -1.485 0.883 0.00 0.00 +0.152 HD BRANCH 12 14 ATOM 14 C LIG 1 5.982 -0.619 -0.444 0.00 0.00 +0.067 A ATOM 15 C LIG 1 6.979 -1.589 -0.238 0.00 0.00 +0.145 A ATOM 16 F LIG 1 6.692 -2.686 0.479 0.00 0.00 -0.204 F ATOM 17 C LIG 1 8.264 -1.455 -0.758 0.00 0.00 +0.054 A ATOM 18 C LIG 1 8.575 -0.327 -1.508 0.00 0.00 +0.016 A ATOM 19 I LIG 1 10.484 -0.100 -2.294 0.00 0.00 -0.044 I ATOM 20 C LIG 1 7.611 0.655 -1.730 0.00 0.00 +0.016 A ATOM 21 C LIG 1 6.322 0.506 -1.202 0.00 0.00 +0.027 A ENDBRANCH 12 14 ENDBRANCH 3 12 BRANCH 1 22 ATOM 22 O LIG 1 0.093 0.296 1.254 0.00 0.00 -0.454 OA BRANCH 22 25 ATOM 23 C LIG 1 -3.502 -0.110 0.828 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -2.262 0.439 1.153 0.00 0.00 +0.070 A ATOM 25 C LIG 1 -1.101 -0.290 0.895 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -1.179 -1.576 0.351 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -2.423 -2.111 0.015 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -3.585 -1.372 0.242 0.00 0.00 +0.025 A BRANCH 23 29 ATOM 29 N LIG 1 -4.698 0.652 1.018 0.00 0.00 -0.220 N ATOM 30 H LIG 1 -4.687 1.175 1.898 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -5.047 1.769 -0.218 0.00 0.00 +0.045 S ATOM 32 O LIG 1 -4.862 3.071 0.389 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -4.343 1.405 -1.428 0.00 0.00 -0.155 OA BRANCH 31 35 ATOM 34 C LIG 1 -7.622 1.817 0.773 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -6.812 1.500 -0.480 0.00 0.00 +0.145 C ATOM 36 C LIG 1 -7.097 0.086 -0.975 0.00 0.00 +0.033 C ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 8