REMARK Name = BDB035612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.215 0.913 -2.100 0.00 0.00 -0.035 A ATOM 2 C LIG 1 1.988 0.521 -1.527 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.778 1.167 -1.849 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.829 2.225 -2.763 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.037 2.625 -3.338 0.00 0.00 +0.002 A ATOM 6 C LIG 1 3.221 1.974 -3.012 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.446 0.743 -1.264 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.703 1.336 -1.434 0.00 0.00 +0.251 C ATOM 9 O LIG 1 -2.050 2.316 -2.063 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.665 0.529 -0.676 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.031 0.711 -0.541 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.746 -0.214 0.231 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.057 -1.310 0.814 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -2.666 -1.478 0.671 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.985 -0.525 -0.080 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.528 -0.422 -0.399 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 -1.939 -2.626 1.317 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -2.757 -3.597 1.810 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.095 -3.253 0.449 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -1.157 -2.219 2.358 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.248 -0.067 0.394 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -6.658 -0.322 1.777 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -6.069 0.244 2.390 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.101 -0.113 1.988 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -8.361 -0.296 3.513 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -9.192 1.002 3.463 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -8.393 1.399 2.203 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -9.020 -0.910 1.078 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 4.506 0.201 -1.706 0.00 0.00 +0.090 C BRANCH 29 32 ATOM 30 C LIG 1 3.966 -2.329 -3.444 0.00 0.00 +0.151 C ATOM 31 N LIG 1 5.034 -1.383 -3.634 0.00 0.00 -0.320 N ATOM 32 C LIG 1 5.294 -0.250 -2.905 0.00 0.00 +0.141 A ATOM 33 N LIG 1 6.317 0.371 -3.464 0.00 0.00 -0.134 NA ATOM 34 N LIG 1 6.744 -0.372 -4.537 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 5.965 -1.423 -4.624 0.00 0.00 +0.224 A ENDBRANCH 29 32 BRANCH 29 36 ATOM 36 C LIG 1 5.339 1.129 -0.793 0.00 0.00 +0.009 C ATOM 37 C LIG 1 4.784 1.396 0.634 0.00 0.00 +0.036 C ATOM 38 C LIG 1 5.688 0.257 1.157 0.00 0.00 +0.119 C ATOM 39 C LIG 1 6.567 0.481 -0.092 0.00 0.00 +0.036 C BRANCH 38 40 ATOM 40 O LIG 1 6.304 0.499 2.434 0.00 0.00 -0.371 OA BRANCH 40 41 ATOM 41 C LIG 1 7.204 -0.511 2.902 0.00 0.00 +0.232 C BRANCH 41 42 ATOM 42 C LIG 1 8.039 -0.017 4.077 0.00 0.00 +0.366 C ATOM 43 F LIG 1 8.747 1.086 3.735 0.00 0.00 -0.207 F ATOM 44 F LIG 1 7.242 0.320 5.122 0.00 0.00 -0.207 F ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 11