REMARK Name = BDB037761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.566 -2.044 -1.333 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.311 -1.873 -0.733 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.040 -0.796 0.057 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.263 -1.164 0.669 0.00 0.00 +0.090 A ATOM 5 N LIG 1 1.654 -2.376 0.254 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.840 0.402 0.212 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.813 0.453 -0.995 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.808 -2.702 -0.758 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.417 -0.920 -1.406 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.544 -0.992 -1.907 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.373 0.346 1.633 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.040 -0.774 2.164 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.496 -0.779 3.485 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.295 0.336 4.285 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.730 0.330 5.552 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.650 1.460 3.789 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.194 1.468 2.469 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.244 -3.637 -1.740 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.252 -4.556 -1.410 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.722 -5.458 -2.366 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.205 -5.437 -3.660 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.226 -4.506 -4.004 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.751 -3.600 -3.052 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.774 1.563 -1.032 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -2.908 1.988 -1.941 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.882 1.602 -0.210 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.117 0.787 0.669 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.865 2.685 -0.489 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.209 2.468 -0.155 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.175 3.459 -0.391 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.772 4.671 -0.973 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.432 4.897 -1.292 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.478 3.909 -1.048 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.626 3.209 -0.061 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.305 2.661 -1.106 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.300 4.349 0.264 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.803 2.362 0.990 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.052 -3.828 -0.456 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.174 -3.352 -1.607 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.074 -0.395 1.691 0.00 0.00 +0.131 C ATOM 41 C LIG 1 2.029 -1.042 3.077 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 3.503 -0.225 1.213 0.00 0.00 -0.261 N BRANCH 42 43 ATOM 43 C LIG 1 4.401 -1.223 1.332 0.00 0.00 +0.170 C ATOM 44 N LIG 1 5.202 -2.050 1.451 0.00 0.00 -0.174 NA ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 3.620 0.799 0.124 0.00 0.00 +0.118 C BRANCH 45 46 ATOM 46 C LIG 1 4.855 1.685 0.324 0.00 0.00 +0.035 C BRANCH 46 47 ATOM 47 C LIG 1 6.054 1.201 -0.508 0.00 0.00 +0.085 C BRANCH 47 48 ATOM 48 N LIG 1 7.311 1.942 -0.342 0.00 0.00 -0.308 NA ATOM 49 C LIG 1 7.922 1.718 0.966 0.00 0.00 +0.104 C ATOM 50 C LIG 1 7.194 3.366 -0.633 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 13