REMARK Name = BDB041629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.503 0.103 -2.024 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.618 -0.235 -1.010 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.637 0.935 -0.979 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.843 0.716 -1.139 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.114 2.223 -0.722 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.753 2.401 -1.038 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.920 3.504 -0.850 0.00 0.00 -0.218 N ATOM 8 N LIG 1 0.160 3.427 -1.681 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 0.155 2.170 -2.123 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.993 1.470 -1.720 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.506 -2.000 -0.858 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.399 -1.140 -0.839 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.299 -0.822 -2.018 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.147 -1.381 -3.227 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.254 -2.230 -3.257 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.932 -2.536 -2.079 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.255 -2.308 0.411 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.331 -1.658 1.535 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.441 -1.491 0.507 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.497 -0.664 -0.072 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.221 -2.505 2.412 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.088 -0.417 0.407 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.443 -0.650 1.564 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.671 -0.090 2.955 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.668 0.929 3.298 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 6.645 2.135 2.470 0.00 0.00 +0.161 C ATOM 27 C LIG 1 8.173 2.001 2.242 0.00 0.00 +0.274 C ATOM 28 F LIG 1 8.953 2.899 2.890 0.00 0.00 -0.203 F ATOM 29 F LIG 1 8.578 2.000 0.949 0.00 0.00 -0.203 F ATOM 30 C LIG 1 8.041 0.608 2.907 0.00 0.00 +0.161 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -0.976 4.548 0.114 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -0.262 5.734 -0.113 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -0.291 6.761 0.833 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.008 6.600 2.017 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.689 5.408 2.263 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.667 4.379 1.319 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.340 -1.466 -1.353 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -4.261 -1.333 -1.762 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.083 -2.649 -0.697 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -2.205 -2.772 0.150 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.958 -3.804 -1.040 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.106 -4.830 -0.096 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.910 -5.948 -0.373 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -5.545 -6.034 -1.622 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -5.389 -5.020 -2.569 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.596 -3.908 -2.282 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -5.054 -7.052 0.645 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -4.016 -7.932 0.606 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.109 -6.591 1.926 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -6.183 -7.796 0.471 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -4.077 3.332 -0.671 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -4.984 3.296 0.553 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11