REMARK Name = BDB040248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.335 -0.200 -0.581 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -1.944 -0.315 -0.415 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.221 0.652 0.275 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.823 1.743 0.800 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.152 1.889 0.657 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.922 0.936 -0.004 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.169 0.547 0.468 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.007 -0.489 0.082 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.769 -1.536 -0.490 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.359 -0.116 0.521 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.543 -0.812 0.364 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.714 -0.245 0.888 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.653 1.012 1.536 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.439 1.711 1.685 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.293 1.117 1.165 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.878 1.604 1.169 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.374 3.046 2.378 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.588 3.519 2.767 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.828 4.012 1.589 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.607 3.005 3.502 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.036 -0.962 0.723 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.576 -0.714 -0.612 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.774 0.281 -0.708 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.720 -1.587 -0.938 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.069 -1.329 -2.434 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.079 -2.445 -2.822 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.201 -2.984 -1.382 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.890 -1.504 0.019 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.202 -1.334 -1.354 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -3.563 -1.848 -2.698 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.934 -1.728 -3.379 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -5.378 -0.789 -2.247 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.581 -2.402 -0.299 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -3.458 -5.292 -0.644 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.797 -4.856 -0.934 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.323 -3.597 -0.787 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -6.599 -3.640 -1.115 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -6.901 -4.921 -1.508 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -5.810 -5.639 -1.392 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.813 2.984 1.234 0.00 0.00 -0.325 N ATOM 41 H LIG 1 -4.439 3.405 0.553 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.933 3.974 1.839 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 C LIG 1 -3.771 5.107 2.383 0.00 0.00 -0.028 A ATOM 44 C LIG 1 -4.668 4.885 3.433 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -5.421 5.949 3.901 0.00 0.00 +0.111 A ATOM 46 N LIG 1 -5.341 7.202 3.404 0.00 0.00 -0.263 NA ATOM 47 C LIG 1 -4.471 7.396 2.390 0.00 0.00 +0.111 A ATOM 48 C LIG 1 -3.676 6.396 1.851 0.00 0.00 +0.025 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 11