REMARK Name = BDB058363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.217 -0.566 0.661 0.00 0.00 +0.168 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.178 -1.118 0.284 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.677 -0.662 -0.919 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.228 0.178 -1.287 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.799 -1.886 1.019 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.096 -0.819 -1.223 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 3.910 0.282 -0.491 0.00 0.00 +0.238 C ATOM 8 N LIG 1 5.280 0.077 -0.563 0.00 0.00 -0.284 N ATOM 9 H LIG 1 5.595 -0.752 -1.052 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 3.352 1.234 0.050 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 6.300 0.882 -0.013 0.00 0.00 +0.034 A ATOM 12 C LIG 1 6.070 2.015 0.764 0.00 0.00 +0.027 A ATOM 13 C LIG 1 7.144 2.745 1.286 0.00 0.00 +0.048 A ATOM 14 C LIG 1 8.464 2.368 1.031 0.00 0.00 +0.130 A ATOM 15 C LIG 1 8.700 1.239 0.249 0.00 0.00 +0.048 A ATOM 16 C LIG 1 7.624 0.502 -0.264 0.00 0.00 +0.027 A BRANCH 14 17 ATOM 17 O LIG 1 9.405 3.167 1.611 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 10.767 2.912 1.308 0.00 0.00 +0.575 C ATOM 19 F LIG 1 10.998 3.019 -0.019 0.00 0.00 -0.133 F ATOM 20 F LIG 1 11.142 1.687 1.734 0.00 0.00 -0.133 F ATOM 21 F LIG 1 11.531 3.827 1.943 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 3.345 -0.811 -2.737 0.00 0.00 +0.043 C BRANCH 22 23 ATOM 23 C LIG 1 3.054 0.532 -3.416 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 3.334 0.488 -4.893 0.00 0.00 +0.305 C ATOM 25 O LIG 1 2.594 0.882 -5.779 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 4.561 0.017 -5.188 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 4.610 0.100 -6.165 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -0.725 -1.407 1.754 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -0.016 -1.902 2.293 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.005 -1.724 2.087 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.192 -2.543 2.992 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.181 -1.158 1.277 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -3.795 -2.317 0.632 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -3.758 -3.199 1.130 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -4.553 -2.197 -0.503 0.00 0.00 +0.261 C ATOM 36 O LIG 1 -4.715 -1.120 -1.069 0.00 0.00 -0.269 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.151 -3.420 -0.985 0.00 0.00 +0.103 A ATOM 38 N LIG 1 -5.933 -3.432 -2.120 0.00 0.00 -0.351 N ATOM 39 H LIG 1 -6.129 -2.606 -2.672 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 -6.391 -4.697 -2.394 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -5.889 -5.535 -1.401 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -6.204 -6.905 -1.444 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -7.012 -7.380 -2.482 0.00 0.00 +0.042 A ATOM 44 C LIG 1 -7.505 -6.524 -3.463 0.00 0.00 +0.022 A ATOM 45 CL LIG 1 -7.403 -9.059 -2.544 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 -7.204 -5.157 -3.437 0.00 0.00 +0.027 A ATOM 47 C LIG 1 -5.114 -4.726 -0.524 0.00 0.00 +0.041 A ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 C LIG 1 -4.188 -0.450 2.198 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 -3.743 0.948 2.558 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -3.901 1.992 1.633 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -3.450 3.289 1.919 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -2.831 3.548 3.163 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -2.367 4.844 3.440 0.00 0.00 +0.008 A ATOM 54 C LIG 1 -2.511 5.869 2.503 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -3.123 5.614 1.280 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -2.691 2.503 4.090 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -3.592 4.332 0.990 0.00 0.00 +0.008 A ATOM 58 C LIG 1 -3.139 1.214 3.789 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 59 ATOM 59 C LIG 1 -0.093 0.890 1.119 0.00 0.00 +0.127 C BRANCH 59 63 ATOM 60 N LIG 1 -0.261 3.158 0.281 0.00 0.00 -0.329 N ATOM 61 H LIG 1 -0.620 3.445 1.185 0.00 0.00 +0.145 HD ATOM 62 H LIG 1 -0.368 3.818 -0.479 0.00 0.00 +0.145 HD ATOM 63 C LIG 1 -0.116 1.847 -0.049 0.00 0.00 +0.213 C ATOM 64 O LIG 1 0.021 1.495 -1.216 0.00 0.00 -0.276 OA ENDBRANCH 59 63 ENDBRANCH 1 59 TORSDOF 18