REMARK Name = BDB038895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.846 0.567 0.674 0.00 0.00 +0.096 A ATOM 2 C LIG 1 -2.314 1.609 -0.138 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -2.042 1.913 -1.456 0.00 0.00 -0.352 N ATOM 4 H LIG 1 -1.429 1.377 -2.052 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 -2.725 3.035 -1.858 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.495 3.454 -0.774 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -4.319 4.588 -0.929 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.339 5.264 -2.155 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -3.556 4.816 -3.216 0.00 0.00 +0.020 A ATOM 10 BR LIG 1 -3.608 5.742 -4.865 0.00 0.00 -0.050 Br ATOM 11 C LIG 1 -2.731 3.693 -3.095 0.00 0.00 +0.041 A ATOM 12 C LIG 1 -3.245 2.550 0.305 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -3.738 2.447 1.612 0.00 0.00 +0.045 A ATOM 14 CA LIG 1 -3.251 1.387 2.360 0.00 0.00 +0.149 A ATOM 15 N LIG 1 -2.338 0.469 1.936 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 0.917 -2.455 -0.613 0.00 0.00 +0.051 A ATOM 17 C LIG 1 1.218 -1.108 -0.807 0.00 0.00 +0.025 A ATOM 18 C LIG 1 0.320 -0.118 -0.387 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -0.892 -0.453 0.239 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -1.162 -1.814 0.455 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -0.266 -2.804 0.036 0.00 0.00 +0.025 A BRANCH 16 23 ATOM 22 C LIG 1 2.446 -3.408 -2.330 0.00 0.00 +0.157 C ATOM 23 N LIG 1 1.831 -3.497 -0.992 0.00 0.00 -0.206 N BRANCH 23 24 ATOM 24 S LIG 1 2.818 -4.146 0.248 0.00 0.00 +0.074 S ATOM 25 O LIG 1 3.616 -5.214 -0.327 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 2.012 -4.388 1.430 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 3.933 -2.809 0.632 0.00 0.00 +0.109 A ATOM 28 C LIG 1 5.167 -2.724 -0.022 0.00 0.00 +0.029 A ATOM 29 C LIG 1 6.046 -1.690 0.301 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.700 -0.760 1.281 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.478 -0.863 1.949 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.594 -1.894 1.632 0.00 0.00 +0.029 A ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 14 33 ATOM 33 C LIG 1 -3.747 1.175 3.750 0.00 0.00 +0.355 C ATOM 34 O LIG 1 -4.617 1.831 4.298 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 OXT LIG 1 -3.108 0.123 4.320 0.00 0.00 -0.476 OA ATOM 36 HXT LIG 1 -2.480 -0.263 3.663 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 14 33 TORSDOF 6