REMARK Name = BDB035042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.047 1.931 -0.745 0.00 0.00 +0.249 C ATOM 2 N LIG 1 -1.184 1.213 -1.107 0.00 0.00 -0.283 N ATOM 3 O LIG 1 0.001 3.160 -0.724 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 4 C LIG 1 6.853 -1.709 0.302 0.00 0.00 +0.047 C ATOM 5 C LIG 1 5.563 -1.076 -0.123 0.00 0.00 -0.009 A ATOM 6 C LIG 1 5.173 -1.019 -1.458 0.00 0.00 +0.120 A ATOM 7 N LIG 1 4.034 -0.433 -1.862 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 3.233 0.111 -0.926 0.00 0.00 +0.092 A ATOM 9 C LIG 1 3.522 0.100 0.456 0.00 0.00 +0.090 A ATOM 10 N LIG 1 2.720 0.647 1.394 0.00 0.00 -0.253 NA ATOM 11 C LIG 1 1.572 1.221 0.964 0.00 0.00 +0.124 A ATOM 12 C LIG 1 1.185 1.238 -0.363 0.00 0.00 +0.057 A ATOM 13 C LIG 1 2.049 0.713 -1.317 0.00 0.00 +0.044 A ATOM 14 C LIG 1 4.707 -0.508 0.829 0.00 0.00 +0.036 A BRANCH 6 15 ATOM 15 N LIG 1 5.967 -1.541 -2.474 0.00 0.00 -0.343 N ATOM 16 H LIG 1 5.462 -1.413 -3.348 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 6.199 -2.514 -2.312 0.00 0.00 +0.144 HD ENDBRANCH 6 15 ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -1.377 -0.261 -1.027 0.00 0.00 +0.127 C ATOM 19 C LIG 1 -1.075 -0.885 0.327 0.00 0.00 +0.083 A ATOM 20 C LIG 1 -0.705 -2.232 0.408 0.00 0.00 +0.064 A ATOM 21 N LIG 1 -0.487 -2.853 1.595 0.00 0.00 -0.257 NA ATOM 22 C LIG 1 -0.650 -2.090 2.696 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -1.028 -0.763 2.626 0.00 0.00 +0.131 A ATOM 24 C LIG 1 -0.564 -3.056 -0.838 0.00 0.00 +0.057 C ATOM 25 C LIG 1 0.055 -2.220 -1.948 0.00 0.00 +0.008 C ATOM 26 N LIG 1 -1.252 -0.135 1.450 0.00 0.00 -0.255 NA ATOM 27 C LIG 1 -0.783 -0.982 -2.259 0.00 0.00 +0.029 C ENDBRANCH 2 18 BRANCH 2 28 ATOM 28 C LIG 1 -2.362 1.994 -1.500 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -3.398 2.095 -0.400 0.00 0.00 +0.059 A ATOM 30 N LIG 1 -4.518 1.335 -0.528 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -5.427 1.391 0.473 0.00 0.00 +0.123 A ATOM 32 C LIG 1 -5.282 2.168 1.613 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.130 2.951 1.718 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -3.175 2.912 0.705 0.00 0.00 +0.025 A BRANCH 32 35 ATOM 35 C LIG 1 -6.352 2.170 2.658 0.00 0.00 +0.419 C ATOM 36 F LIG 1 -5.911 2.576 3.881 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.386 2.997 2.341 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -6.905 0.941 2.854 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 6