REMARK Name = BDB047436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.632 0.021 0.833 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.970 -1.194 1.038 0.00 0.00 +0.149 A ATOM 3 C LIG 1 0.379 -0.933 1.266 0.00 0.00 +0.062 A ATOM 4 C LIG 1 1.230 -2.032 1.495 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.684 -3.311 1.448 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -0.666 -3.445 1.182 0.00 0.00 +0.113 A ATOM 7 C LIG 1 0.527 0.473 1.226 0.00 0.00 +0.170 A ATOM 8 N LIG 1 -1.525 -2.429 0.967 0.00 0.00 -0.237 NA ATOM 9 C LIG 1 -0.716 1.057 1.042 0.00 0.00 +0.176 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.713 0.404 -0.420 0.00 0.00 -0.042 A ATOM 11 C LIG 1 -5.294 -0.645 0.418 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -3.962 -0.773 0.831 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -3.001 0.155 0.423 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -3.397 1.198 -0.421 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -4.732 1.319 -0.832 0.00 0.00 +0.006 A BRANCH 10 17 ATOM 16 C LIG 1 -7.483 1.718 -1.767 0.00 0.00 +0.015 C ATOM 17 C LIG 1 -7.186 0.510 -0.849 0.00 0.00 -0.013 C ATOM 18 C LIG 1 -7.595 -0.762 -1.622 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -8.081 0.656 0.400 0.00 0.00 +0.015 C ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 9 20 ATOM 20 C LIG 1 -1.041 2.450 1.141 0.00 0.00 +0.358 C ATOM 21 O LIG 1 -2.038 2.964 1.624 0.00 0.00 -0.243 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.083 3.227 0.595 0.00 0.00 -0.476 OA ATOM 23 H LIG 1 -0.408 4.135 0.754 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 9 20 BRANCH 7 24 ATOM 24 O LIG 1 1.640 1.208 1.467 0.00 0.00 -0.453 OA BRANCH 24 25 ATOM 25 C LIG 1 2.858 0.830 0.960 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.957 0.902 1.812 0.00 0.00 +0.047 A ATOM 27 C LIG 1 5.226 0.551 1.342 0.00 0.00 +0.013 A ATOM 28 C LIG 1 5.411 0.138 0.015 0.00 0.00 -0.001 A ATOM 29 C LIG 1 4.298 0.100 -0.838 0.00 0.00 +0.013 A ATOM 30 C LIG 1 3.028 0.450 -0.371 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 6.745 -0.229 -0.464 0.00 0.00 +0.047 A ATOM 32 N LIG 1 6.964 -1.215 -1.402 0.00 0.00 -0.360 N ATOM 33 H LIG 1 6.237 -1.774 -1.830 0.00 0.00 +0.165 HD ATOM 34 C LIG 1 8.304 -1.349 -1.648 0.00 0.00 +0.095 A ATOM 35 C LIG 1 8.992 -0.441 -0.860 0.00 0.00 +0.073 A ATOM 36 C LIG 1 7.995 0.255 -0.112 0.00 0.00 +0.040 A BRANCH 35 37 ATOM 37 C LIG 1 10.469 -0.230 -0.795 0.00 0.00 +0.419 C ATOM 38 F LIG 1 10.993 0.057 -2.014 0.00 0.00 -0.166 F ATOM 39 F LIG 1 10.809 0.794 0.031 0.00 0.00 -0.166 F ATOM 40 F LIG 1 11.115 -1.334 -0.338 0.00 0.00 -0.166 F ENDBRANCH 35 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8