REMARK Name = BDB041931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.622 -0.172 0.266 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.690 0.358 1.234 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.889 -0.602 1.478 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.555 -0.482 2.512 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.300 -1.467 0.438 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.499 -1.525 -0.713 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.693 -2.176 -1.932 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.979 -1.551 -2.910 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.041 -0.865 -2.250 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.052 -0.200 -3.003 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.300 -0.857 -0.862 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.581 -2.253 0.611 0.00 0.00 -0.030 A ATOM 13 C LIG 1 1.619 -1.329 0.172 0.00 0.00 +0.009 A ATOM 14 C LIG 1 0.372 -1.191 0.813 0.00 0.00 -0.037 A ATOM 15 C LIG 1 0.120 -2.001 1.930 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.077 -2.912 2.385 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.301 -3.038 1.732 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 3.899 -2.365 -0.110 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 4.925 -0.146 -0.403 0.00 0.00 +0.241 C ATOM 20 N LIG 1 4.806 -1.319 0.295 0.00 0.00 -0.307 N ATOM 21 H LIG 1 5.251 -1.401 1.198 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.377 0.089 -1.474 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 5.785 1.095 1.541 0.00 0.00 +0.019 C ATOM 24 C LIG 1 5.844 0.855 0.218 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 6.744 1.550 -0.780 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.849 2.325 -0.179 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.655 2.980 -1.235 0.00 0.00 +0.086 C ATOM 28 C LIG 1 9.636 1.802 -1.211 0.00 0.00 +0.031 C ATOM 29 C LIG 1 9.002 1.451 0.141 0.00 0.00 +0.086 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 -3.388 -3.370 -2.252 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -3.518 -4.393 -1.309 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -4.202 -5.565 -1.638 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.736 -5.726 -2.916 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.560 -4.731 -3.877 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.875 -3.559 -3.553 0.00 0.00 +0.028 A ENDBRANCH 7 30 BRANCH 2 36 ATOM 36 N LIG 1 -2.286 1.611 0.726 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -2.845 1.532 -0.116 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.530 2.674 1.567 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -2.106 2.749 2.714 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.387 3.757 1.016 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -4.223 4.458 1.893 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -5.066 5.473 1.416 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -5.031 5.796 0.049 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -4.175 5.120 -0.822 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -3.354 4.101 -0.341 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -5.962 6.218 2.369 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -6.647 5.393 3.203 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -6.906 6.976 1.739 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.271 7.075 3.169 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 5 50 ATOM 50 C LIG 1 -4.667 -1.985 0.542 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -4.845 -3.061 1.606 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11