REMARK Name = BDB021494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.894 2.506 0.651 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.406 2.105 -0.407 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.206 1.869 -1.520 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.725 1.142 -2.686 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -0.069 -0.159 -2.258 0.00 0.00 +0.248 C ATOM 6 O LIG 1 1.331 0.004 -2.067 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.787 0.969 -1.215 0.00 0.00 +0.136 A ATOM 8 C LIG 1 3.195 0.941 -1.133 0.00 0.00 +0.092 A ATOM 9 C LIG 1 3.896 1.823 -0.315 0.00 0.00 +0.125 A ATOM 10 C LIG 1 3.194 2.762 0.427 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.800 2.804 0.355 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.074 1.916 -0.468 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.659 2.005 -1.361 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.305 0.752 -0.744 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -3.314 -0.316 -1.709 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -4.033 -0.909 -1.401 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.762 1.038 -0.319 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -5.467 -0.209 0.065 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -6.927 0.033 0.080 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -7.733 -1.136 0.603 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -7.139 -2.114 1.419 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.912 -3.170 1.919 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.275 -3.241 1.631 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.872 -2.264 0.839 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.660 -2.058 1.702 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -9.107 -1.214 0.330 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.050 -0.682 1.400 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 5.260 1.865 -0.179 0.00 0.00 -0.486 OA BRANCH 28 29 ATOM 29 C LIG 1 6.047 0.755 -0.668 0.00 0.00 +0.208 C ATOM 30 C LIG 1 7.539 0.794 -0.271 0.00 0.00 +0.154 C ATOM 31 N LIG 1 7.410 -0.616 0.044 0.00 0.00 -0.294 N ATOM 32 C LIG 1 8.242 -1.455 0.732 0.00 0.00 +0.219 C ATOM 33 O LIG 1 7.881 -2.503 1.252 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 5.959 -0.578 0.107 0.00 0.00 +0.154 C BRANCH 32 35 ATOM 35 C LIG 1 9.664 -1.020 0.797 0.00 0.00 +0.075 C ATOM 36 C LIG 1 10.554 -1.478 1.930 0.00 0.00 +0.013 C ATOM 37 C LIG 1 10.109 -0.048 1.866 0.00 0.00 +0.013 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8