REMARK Name = BDB031915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.579 0.674 -2.359 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.331 1.515 -1.258 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.054 1.513 -0.686 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.007 0.737 -1.161 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.100 1.033 -0.303 0.00 0.00 +0.152 A ATOM 6 N LIG 1 0.244 1.926 0.630 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 1.240 -0.088 -2.277 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.534 2.193 0.378 0.00 0.00 -0.275 N ATOM 9 H LIG 1 2.011 2.857 0.976 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.519 -0.102 -2.857 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.707 -1.410 1.244 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.366 -1.111 -0.084 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.223 -0.334 -0.851 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.179 0.162 -2.268 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.946 0.644 -3.006 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.483 0.908 -2.435 0.00 0.00 +0.228 C ATOM 17 N LIG 1 8.145 0.846 -1.222 0.00 0.00 -0.284 N ATOM 18 H LIG 1 9.049 1.266 -1.073 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.857 1.458 -3.457 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.603 -0.670 -3.378 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.421 0.115 -0.278 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.791 -0.161 1.021 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.914 -0.934 1.789 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.053 -2.495 3.260 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.783 -2.175 1.902 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.309 0.447 -0.475 0.00 0.00 -0.293 N ATOM 27 H LIG 1 -1.411 -0.220 -1.237 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.532 0.568 0.223 0.00 0.00 +0.095 A ATOM 29 C LIG 1 -3.647 -0.189 -0.192 0.00 0.00 +0.237 A ATOM 30 N LIG 1 -4.869 -0.168 0.389 0.00 0.00 -0.207 NA ATOM 31 C LIG 1 -4.995 0.665 1.457 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -3.972 1.460 1.952 0.00 0.00 +0.035 A ATOM 33 C LIG 1 -2.728 1.404 1.323 0.00 0.00 +0.031 A BRANCH 31 34 ATOM 34 C LIG 1 -6.348 0.701 2.102 0.00 0.00 +0.263 C ATOM 35 N LIG 1 -7.262 -0.181 1.558 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -6.972 -0.595 0.674 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -6.612 1.469 3.019 0.00 0.00 -0.269 OA BRANCH 35 38 ATOM 38 C LIG 1 -8.686 -0.104 1.881 0.00 0.00 +0.135 C BRANCH 38 39 ATOM 39 C LIG 1 -9.377 1.001 1.080 0.00 0.00 +0.238 C ATOM 40 F LIG 1 -9.281 0.713 -0.250 0.00 0.00 -0.247 F ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -9.380 -1.440 1.636 0.00 0.00 +0.238 C ATOM 42 F LIG 1 -10.666 -1.369 2.073 0.00 0.00 -0.247 F ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -3.436 -1.014 -1.291 0.00 0.00 -0.478 OA ATOM 44 C LIG 1 -4.602 -1.727 -1.691 0.00 0.00 +0.279 C ENDBRANCH 29 43 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 9