REMARK Name = BDB056824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.565 1.281 -1.024 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.216 1.706 -0.308 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.255 0.697 0.768 0.00 0.00 +0.114 C ATOM 4 N LIG 1 1.427 -0.112 0.419 0.00 0.00 -0.301 N ATOM 5 C LIG 1 1.983 -0.869 1.451 0.00 0.00 +0.216 C ATOM 6 O LIG 1 1.557 -0.807 2.605 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.591 -0.440 -0.994 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.602 0.799 -1.884 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.969 2.026 -1.237 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 3.148 -1.778 1.088 0.00 0.00 +0.097 C BRANCH 10 11 ATOM 11 C LIG 1 3.840 -2.408 2.304 0.00 0.00 +0.028 C BRANCH 11 12 ATOM 12 C LIG 1 4.621 -1.411 3.195 0.00 0.00 +0.054 C ATOM 13 N LIG 1 5.109 -2.064 4.424 0.00 0.00 -0.313 NA ATOM 14 H LIG 1 4.334 -2.544 4.881 0.00 0.00 +0.122 HD ATOM 15 C LIG 1 6.211 -2.996 4.203 0.00 0.00 +0.081 C ATOM 16 C LIG 1 7.394 -2.323 3.512 0.00 0.00 +0.015 C ATOM 17 C LIG 1 6.967 -1.633 2.223 0.00 0.00 +0.003 C ATOM 18 C LIG 1 5.788 -0.701 2.489 0.00 0.00 +0.019 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 -3.423 -0.100 0.287 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -2.701 1.099 0.027 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -3.042 2.245 0.799 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.029 2.223 1.786 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -4.718 1.050 2.035 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -4.417 -0.085 1.294 0.00 0.00 +0.131 A ATOM 25 F LIG 1 -5.116 -1.202 1.560 0.00 0.00 -0.205 F BRANCH 19 28 ATOM 26 C LIG 1 -2.005 -3.465 -0.750 0.00 0.00 -0.047 A ATOM 27 C LIG 1 -2.205 -2.260 -0.059 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.230 -1.373 -0.423 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -4.090 -1.740 -1.471 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.908 -2.942 -2.156 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -2.867 -3.798 -1.801 0.00 0.00 +0.003 A BRANCH 26 33 ATOM 32 C LIG 1 -1.347 -5.374 0.736 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -0.895 -4.398 -0.339 0.00 0.00 +0.032 C ENDBRANCH 26 33 ENDBRANCH 19 28 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -1.272 0.117 -1.789 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -2.096 -0.243 -2.150 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.986 2.364 -2.070 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 -3.330 2.099 -2.777 0.00 0.00 +0.022 C BRANCH 37 38 ATOM 38 C LIG 1 -3.635 3.130 -3.866 0.00 0.00 +0.107 C BRANCH 38 39 ATOM 39 N LIG 1 -3.918 4.438 -3.322 0.00 0.00 -0.281 N ATOM 40 H LIG 1 -4.816 4.634 -2.901 0.00 0.00 +0.152 HD ATOM 41 C LIG 1 -3.005 5.446 -3.275 0.00 0.00 +0.400 C ATOM 42 O LIG 1 -1.857 5.386 -3.687 0.00 0.00 -0.226 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.572 6.524 -2.682 0.00 0.00 -0.454 OA ATOM 44 C LIG 1 -2.701 7.652 -2.580 0.00 0.00 +0.282 C ENDBRANCH 41 43 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 13