REMARK Name = BDB025739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.930 -0.661 0.385 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.530 0.602 0.893 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.813 0.857 1.197 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.799 -0.132 1.029 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.381 -1.378 0.540 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.271 -2.368 0.361 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.049 -1.643 0.222 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.091 -2.395 -2.772 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.217 -1.489 -2.242 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.370 -2.205 -1.637 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.764 -3.413 -2.341 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.335 -2.260 -0.154 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.056 -3.451 0.490 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.903 -2.140 0.440 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.282 -0.862 0.041 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.634 -0.380 -1.320 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.212 0.143 1.360 0.00 0.00 -0.012 A ATOM 18 C LIG 1 4.250 -0.193 0.467 0.00 0.00 +0.054 A ATOM 19 C LIG 1 5.588 0.069 0.776 0.00 0.00 +0.121 A ATOM 20 C LIG 1 5.902 0.682 1.989 0.00 0.00 +0.045 A ATOM 21 C LIG 1 4.896 1.026 2.888 0.00 0.00 +0.004 A ATOM 22 C LIG 1 3.563 0.757 2.575 0.00 0.00 +0.009 A BRANCH 19 23 ATOM 23 O LIG 1 6.669 -0.217 -0.012 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 6.418 -0.896 -1.242 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 C LIG 1 7.705 -1.170 -1.971 0.00 0.00 +0.027 C ATOM 26 C LIG 1 8.975 -1.521 -1.237 0.00 0.00 +0.007 C ATOM 27 C LIG 1 8.857 -0.197 -1.944 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.566 1.540 1.090 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.478 1.158 0.847 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.482 2.808 1.606 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.491 3.395 2.015 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.813 3.471 1.672 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.459 4.085 0.518 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.668 4.663 0.673 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.334 4.678 2.000 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.436 5.190 2.149 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.638 4.087 3.024 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -5.086 4.113 3.934 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.405 3.501 2.876 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.744 4.071 -0.797 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -1.506 4.612 -0.725 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.415 4.767 -1.753 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.608 2.808 -1.277 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8