REMARK Name = BDB025801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.217 -0.923 -0.133 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.665 0.371 -0.272 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.720 0.561 -0.224 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.598 -0.525 -0.045 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.024 -1.799 0.092 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.806 -2.877 0.255 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.355 -2.004 0.051 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.629 -3.367 2.143 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.001 -2.941 0.809 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.037 -2.847 -0.255 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.496 -4.168 -0.691 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.582 -2.041 -1.420 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.405 -0.747 -1.452 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.060 -1.738 -1.445 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.624 -1.065 -0.203 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.243 -1.599 1.036 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.054 -0.323 -0.002 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.897 -0.972 0.877 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.237 -0.797 0.936 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.795 0.071 0.077 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.067 0.750 -0.821 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.731 0.542 -0.840 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.164 0.244 0.103 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.882 -0.310 1.253 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.379 0.015 1.128 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.662 1.423 1.083 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.590 2.203 0.531 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.737 1.449 -0.503 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.606 1.411 -0.438 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.561 1.051 -0.395 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.359 2.735 -0.704 0.00 0.00 +0.252 C ATOM 32 O LIG 1 -0.276 3.263 -0.917 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.556 3.580 -0.806 0.00 0.00 +0.085 A ATOM 34 C LIG 1 -3.499 3.748 0.194 0.00 0.00 +0.159 A ATOM 35 N LIG 1 -4.600 4.538 0.003 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -4.703 5.173 -1.175 0.00 0.00 +0.221 A ATOM 37 N LIG 1 -3.822 5.096 -2.180 0.00 0.00 -0.243 NA ATOM 38 C LIG 1 -2.752 4.302 -1.966 0.00 0.00 +0.127 A BRANCH 34 39 ATOM 39 C LIG 1 -3.332 3.063 1.534 0.00 0.00 +0.435 C ATOM 40 F LIG 1 -2.069 3.155 2.037 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -4.146 3.557 2.510 0.00 0.00 -0.164 F ATOM 42 F LIG 1 -3.614 1.730 1.467 0.00 0.00 -0.164 F ENDBRANCH 34 39 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6