REMARK Name = BDB065414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.228 -1.436 0.734 0.00 0.00 +0.216 C ATOM 2 N LIG 1 0.110 -1.175 0.993 0.00 0.00 -0.298 N ATOM 3 C LIG 1 0.608 -1.306 2.373 0.00 0.00 +0.126 C ATOM 4 C LIG 1 1.965 -2.023 2.405 0.00 0.00 +0.127 C ATOM 5 N LIG 1 2.919 -1.383 1.492 0.00 0.00 -0.294 N ATOM 6 C LIG 1 3.921 -0.585 2.034 0.00 0.00 +0.249 C ATOM 7 O LIG 1 3.990 -0.316 3.233 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.439 -1.292 0.106 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.069 -0.585 0.046 0.00 0.00 +0.126 C ATOM 10 O LIG 1 -2.001 -1.823 1.611 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 4.964 -0.013 1.157 0.00 0.00 +0.072 A ATOM 12 C LIG 1 5.662 -0.798 0.242 0.00 0.00 +0.136 A ATOM 13 F LIG 1 5.375 -2.099 0.087 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.675 -0.245 -0.541 0.00 0.00 +0.043 A ATOM 15 C LIG 1 7.031 1.105 -0.392 0.00 0.00 -0.039 A ATOM 16 C LIG 1 6.326 1.892 0.534 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.309 1.334 1.314 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 8.117 1.730 -1.241 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 9.363 0.868 -1.393 0.00 0.00 +0.074 A ATOM 20 C LIG 1 10.332 0.752 -0.273 0.00 0.00 +0.011 A ATOM 21 C LIG 1 11.455 -0.047 -0.484 0.00 0.00 +0.050 A ATOM 22 C LIG 1 12.417 -0.209 0.521 0.00 0.00 +0.014 A ATOM 23 C LIG 1 12.250 0.430 1.748 0.00 0.00 +0.001 A ATOM 24 C LIG 1 11.128 1.229 1.967 0.00 0.00 +0.001 A ATOM 25 C LIG 1 11.621 -0.726 -1.779 0.00 0.00 +0.272 A ATOM 26 O LIG 1 12.597 -1.430 -2.012 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 10.623 -0.521 -2.700 0.00 0.00 -0.242 N ATOM 28 H LIG 1 10.723 -0.982 -3.600 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 10.170 1.393 0.961 0.00 0.00 +0.010 A ATOM 30 N LIG 1 9.519 0.254 -2.530 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -1.700 -1.242 -0.699 0.00 0.00 +0.099 C BRANCH 31 32 ATOM 32 C LIG 1 -3.152 -1.656 -0.928 0.00 0.00 +0.053 C BRANCH 32 33 ATOM 33 C LIG 1 -4.164 -0.663 -0.364 0.00 0.00 +0.263 C BRANCH 33 34 ATOM 34 O LIG 1 -5.463 -1.115 -0.751 0.00 0.00 -0.393 OA BRANCH 34 40 ATOM 35 O LIG 1 -11.471 1.475 0.202 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 -10.408 2.024 0.438 0.00 0.00 +0.251 C ATOM 37 C LIG 1 -9.010 1.463 0.268 0.00 0.00 +0.069 C ATOM 38 C LIG 1 -8.904 0.205 -0.199 0.00 0.00 +0.074 C ATOM 39 C LIG 1 -7.631 -0.577 -0.546 0.00 0.00 +0.133 C ATOM 40 N LIG 1 -6.417 -0.188 -0.327 0.00 0.00 -0.083 NA ATOM 41 C LIG 1 -8.120 -1.843 -1.171 0.00 0.00 +0.027 A ATOM 42 C LIG 1 -9.519 -1.784 -1.143 0.00 0.00 +0.041 A ATOM 43 C LIG 1 -10.288 -2.827 -1.624 0.00 0.00 +0.024 A ATOM 44 C LIG 1 -9.636 -3.932 -2.178 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -8.234 -3.984 -2.226 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -7.462 -2.934 -1.717 0.00 0.00 +0.012 A ATOM 47 N LIG 1 -9.964 -0.636 -0.509 0.00 0.00 -0.312 N ATOM 48 H LIG 1 -10.910 -0.270 -0.558 0.00 0.00 +0.152 HD ATOM 49 C LIG 1 -8.085 2.539 0.669 0.00 0.00 +0.010 A ATOM 50 C LIG 1 -8.895 3.626 1.037 0.00 0.00 +0.042 A ATOM 51 C LIG 1 -8.396 4.838 1.482 0.00 0.00 +0.024 A ATOM 52 C LIG 1 -7.013 4.969 1.568 0.00 0.00 +0.002 A ATOM 53 C LIG 1 -6.179 3.898 1.214 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -6.713 2.680 0.764 0.00 0.00 +0.010 A ATOM 55 N LIG 1 -10.240 3.314 0.897 0.00 0.00 -0.281 N ATOM 56 H LIG 1 -11.013 3.928 1.097 0.00 0.00 +0.155 HD ENDBRANCH 34 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8