REMARK Name = BDB025895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.805 -0.894 0.453 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.173 0.375 0.431 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.223 0.477 0.435 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.032 -0.671 0.456 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.393 -1.916 0.491 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.108 -3.052 0.506 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.998 -2.033 0.486 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.889 -3.467 -1.558 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.683 -2.182 -1.290 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.725 -2.478 -0.272 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.039 -2.014 -0.726 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.398 -1.931 1.072 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.066 -2.786 2.154 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.872 -1.871 1.352 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.215 -0.954 0.402 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.750 -0.979 -0.981 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.510 -0.550 0.474 0.00 0.00 -0.038 C ATOM 18 C LIG 1 3.295 -1.484 1.361 0.00 0.00 +0.054 C ATOM 19 C LIG 1 4.679 -0.923 1.685 0.00 0.00 +0.116 C ATOM 20 N LIG 1 5.352 -0.433 0.489 0.00 0.00 -0.263 N ATOM 21 C LIG 1 6.736 -0.555 0.410 0.00 0.00 +0.408 C ATOM 22 O LIG 1 7.403 -1.204 1.210 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 4.645 0.541 -0.329 0.00 0.00 +0.138 C ATOM 24 C LIG 1 3.156 0.360 -0.281 0.00 0.00 -0.004 C BRANCH 21 25 ATOM 25 O LIG 1 7.264 0.147 -0.671 0.00 0.00 -0.411 OA BRANCH 25 26 ATOM 26 C LIG 1 8.651 0.043 -0.802 0.00 0.00 +0.133 A ATOM 27 C LIG 1 9.202 -1.053 -1.463 0.00 0.00 +0.046 A ATOM 28 C LIG 1 10.585 -1.119 -1.632 0.00 0.00 +0.004 A ATOM 29 C LIG 1 11.397 -0.088 -1.154 0.00 0.00 +0.000 A ATOM 30 C LIG 1 10.830 1.014 -0.508 0.00 0.00 +0.004 A ATOM 31 C LIG 1 9.449 1.086 -0.336 0.00 0.00 +0.046 A ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -2.039 1.489 0.437 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.017 1.210 0.483 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -1.715 2.821 0.409 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -0.603 3.329 0.372 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.922 3.689 0.447 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -3.724 3.995 -0.731 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -4.803 4.793 -0.601 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -5.175 5.354 0.722 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -6.162 6.065 0.853 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -4.349 5.017 1.766 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -4.594 5.413 2.667 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -3.246 4.210 1.641 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -3.307 3.424 -2.050 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -4.093 3.861 -3.070 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.400 2.070 -2.057 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.034 3.744 -2.381 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7