REMARK Name = BDB041942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.641 1.518 -1.261 0.00 0.00 +0.083 C ATOM 2 C LIG 1 2.642 1.434 -0.095 0.00 0.00 +0.172 C ATOM 3 C LIG 1 2.793 0.039 0.571 0.00 0.00 +0.242 C ATOM 4 O LIG 1 3.322 -0.030 1.689 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 2.530 -1.127 -0.173 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.876 -0.983 -1.399 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.407 -1.946 -2.296 0.00 0.00 -0.218 N ATOM 8 N LIG 1 1.253 -1.391 -3.534 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 1.193 -0.080 -3.292 0.00 0.00 +0.141 A ATOM 10 C LIG 1 1.527 0.223 -1.964 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -1.883 1.425 0.348 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -0.594 1.037 -0.050 0.00 0.00 +0.027 A ATOM 13 C LIG 1 0.232 1.890 -0.810 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -0.256 3.167 -1.127 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.530 3.564 -0.724 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.342 2.695 0.007 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 -3.932 0.619 1.546 0.00 0.00 +0.245 C ATOM 18 N LIG 1 -2.639 0.483 1.075 0.00 0.00 -0.282 N ATOM 19 H LIG 1 -2.195 -0.410 1.243 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 -4.674 1.582 1.416 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 -3.983 -2.240 4.152 0.00 0.00 +0.036 C ATOM 22 C LIG 1 -3.692 -1.053 3.291 0.00 0.00 -0.020 C ATOM 23 C LIG 1 -4.415 -0.625 2.232 0.00 0.00 +0.027 C BRANCH 23 24 ATOM 24 C LIG 1 -5.681 -1.274 1.684 0.00 0.00 +0.089 C ATOM 25 C LIG 1 -5.849 -1.076 0.163 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 -6.821 -0.995 2.574 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 -8.109 -1.578 2.142 0.00 0.00 +0.086 C ATOM 28 C LIG 1 -8.779 -0.300 2.692 0.00 0.00 +0.031 C ATOM 29 C LIG 1 -7.407 0.357 2.425 0.00 0.00 +0.086 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 30 ATOM 30 C LIG 1 0.905 -3.257 -2.065 0.00 0.00 +0.067 A ATOM 31 C LIG 1 0.423 -3.636 -0.805 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -0.098 -4.917 -0.612 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -0.165 -5.814 -1.677 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.279 -5.430 -2.941 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.803 -4.152 -3.140 0.00 0.00 +0.028 A ENDBRANCH 7 30 BRANCH 2 36 ATOM 36 N LIG 1 4.012 1.820 -0.473 0.00 0.00 -0.297 N ATOM 37 H LIG 1 4.789 1.281 -0.093 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 4.333 3.121 -0.834 0.00 0.00 +0.282 C ATOM 39 O LIG 1 3.481 3.972 -1.067 0.00 0.00 -0.267 OA BRANCH 38 40 ATOM 40 C LIG 1 5.817 3.402 -0.908 0.00 0.00 +0.216 A ATOM 41 N LIG 1 6.210 4.615 -1.338 0.00 0.00 -0.219 NA ATOM 42 C LIG 1 7.549 4.842 -1.389 0.00 0.00 +0.147 A ATOM 43 C LIG 1 8.463 3.870 -1.010 0.00 0.00 +0.052 A ATOM 44 C LIG 1 7.951 2.663 -0.588 0.00 0.00 +0.115 A ATOM 45 N LIG 1 6.636 2.396 -0.525 0.00 0.00 -0.232 NA BRANCH 42 46 ATOM 46 C LIG 1 8.044 6.201 -1.864 0.00 0.00 +0.434 C ATOM 47 F LIG 1 7.570 6.545 -3.094 0.00 0.00 -0.164 F ATOM 48 F LIG 1 7.702 7.215 -1.021 0.00 0.00 -0.164 F ATOM 49 F LIG 1 9.405 6.261 -1.971 0.00 0.00 -0.164 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 5 50 ATOM 50 C LIG 1 3.228 -2.341 0.263 0.00 0.00 +0.112 C ATOM 51 C LIG 1 4.710 -2.302 -0.096 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 10