REMARK Name = BDB014330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.196 -1.003 0.515 0.00 0.00 +0.052 A ATOM 2 N LIG 1 0.991 -0.451 0.097 0.00 0.00 -0.331 N ATOM 3 C LIG 1 -0.048 -0.910 0.895 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.514 -1.831 1.773 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -0.196 -2.534 2.674 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -1.510 -2.269 2.631 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.135 -1.383 1.828 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.425 -0.655 0.948 0.00 0.00 +0.147 A ATOM 9 C LIG 1 1.904 -1.875 1.546 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.916 -2.373 -2.522 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.316 -1.391 -1.560 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.074 -1.650 -0.965 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.493 -0.722 -0.092 0.00 0.00 -0.001 A ATOM 14 C LIG 1 4.166 0.469 0.194 0.00 0.00 +0.010 A ATOM 15 C LIG 1 5.395 0.742 -0.407 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.964 -0.180 -1.286 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.402 -3.019 3.587 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -3.611 -2.899 3.708 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.736 -3.903 4.367 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -2.437 -4.301 4.921 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.048 0.295 0.154 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.468 1.115 0.023 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.465 0.650 0.323 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -3.726 1.309 1.677 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -4.436 -0.513 0.068 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.886 -0.116 -0.333 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.473 -0.288 -1.806 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -4.341 -1.210 -1.319 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 0.845 0.382 -1.098 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 1.093 1.858 -0.863 0.00 0.00 -0.025 A ATOM 31 C LIG 1 0.893 2.491 0.375 0.00 0.00 +0.045 A ATOM 32 C LIG 1 1.118 3.861 0.513 0.00 0.00 +0.138 A ATOM 33 F LIG 1 0.920 4.422 1.715 0.00 0.00 -0.204 F ATOM 34 C LIG 1 1.534 4.627 -0.570 0.00 0.00 +0.053 A ATOM 35 BR LIG 1 1.838 6.482 -0.382 0.00 0.00 -0.047 Br ATOM 36 C LIG 1 1.726 4.021 -1.809 0.00 0.00 +0.018 A ATOM 37 C LIG 1 1.502 2.647 -1.953 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8