REMARK Name = BDB036239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.264 2.088 0.929 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -1.176 0.671 0.803 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -0.070 0.170 0.147 0.00 0.00 -0.271 N ATOM 4 C LIG 1 -0.176 -1.200 0.166 0.00 0.00 +0.122 A ATOM 5 C LIG 1 -1.369 -1.479 0.807 0.00 0.00 +0.093 A ATOM 6 C LIG 1 0.940 0.990 -0.397 0.00 0.00 +0.202 A ATOM 7 N LIG 1 0.850 2.286 -0.268 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -1.970 -0.301 1.212 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 -0.253 2.799 0.385 0.00 0.00 +0.128 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -5.047 5.196 2.222 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -4.004 4.146 2.159 0.00 0.00 +0.061 A ATOM 12 N LIG 1 -3.845 3.293 3.173 0.00 0.00 -0.176 NA ATOM 13 N LIG 1 -2.834 2.484 2.780 0.00 0.00 -0.266 N ATOM 14 C LIG 1 -2.389 1.472 3.712 0.00 0.00 +0.173 C ATOM 15 C LIG 1 -2.334 2.808 1.538 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -3.082 3.894 1.122 0.00 0.00 +0.052 A ENDBRANCH 1 15 BRANCH 6 17 ATOM 17 N LIG 1 2.000 0.392 -1.046 0.00 0.00 -0.310 N ATOM 18 H LIG 1 1.840 -0.539 -1.415 0.00 0.00 +0.149 HD BRANCH 17 19 ATOM 19 C LIG 1 2.925 1.173 -1.846 0.00 0.00 +0.143 C BRANCH 19 20 ATOM 20 C LIG 1 4.100 0.319 -2.228 0.00 0.00 +0.012 A ATOM 21 C LIG 1 5.037 -0.115 -1.295 0.00 0.00 +0.005 A ATOM 22 C LIG 1 5.084 0.082 0.174 0.00 0.00 +0.080 C ATOM 23 C LIG 1 6.510 -0.400 0.442 0.00 0.00 +0.234 C ATOM 24 O LIG 1 6.920 -1.279 -0.631 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 6.101 -0.925 -1.671 0.00 0.00 +0.124 A ATOM 26 C LIG 1 6.286 -1.341 -2.974 0.00 0.00 +0.049 A ATOM 27 C LIG 1 5.365 -0.912 -3.929 0.00 0.00 +0.042 A ATOM 28 C LIG 1 4.290 -0.093 -3.553 0.00 0.00 +0.129 A ATOM 29 F LIG 1 3.418 0.286 -4.498 0.00 0.00 -0.205 F ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 5 30 ATOM 30 C LIG 1 -1.998 -2.805 1.107 0.00 0.00 +0.194 C BRANCH 30 31 ATOM 31 C LIG 1 -2.799 -3.171 -0.128 0.00 0.00 -0.013 A ATOM 32 C LIG 1 -4.138 -2.758 -0.241 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -4.892 -3.084 -1.370 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.320 -3.824 -2.402 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.992 -4.233 -2.312 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.234 -3.907 -1.186 0.00 0.00 +0.006 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 O LIG 1 -1.033 -3.811 1.418 0.00 0.00 -0.381 OA ATOM 38 H LIG 1 -1.513 -4.655 1.374 0.00 0.00 +0.211 HD ENDBRANCH 30 37 ENDBRANCH 5 30 TORSDOF 7