REMARK Name = BDB044470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.874 2.484 0.332 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.225 3.240 0.532 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.757 1.288 0.999 0.00 0.00 +0.233 C ATOM 4 O LIG 1 1.476 0.312 0.772 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.353 1.271 2.067 0.00 0.00 +0.156 C ATOM 6 C LIG 1 0.273 1.042 3.436 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -1.304 0.206 1.766 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -0.934 -0.735 1.823 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.287 0.424 0.825 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -2.429 1.522 0.279 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.281 -0.737 0.584 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -4.080 -0.386 -0.585 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -3.845 0.461 -1.090 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -5.290 -0.941 -0.855 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.810 -1.827 -0.197 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -5.798 -0.360 -1.963 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.045 -0.825 -2.539 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.227 -0.471 -1.633 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.182 -0.054 -3.862 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -7.006 -2.325 -2.860 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -2.660 -2.145 0.490 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -1.457 -2.319 -0.414 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -0.304 -2.950 0.083 0.00 0.00 +0.004 A ATOM 24 C LIG 1 0.807 -3.151 -0.737 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.777 -2.744 -2.068 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.356 -2.114 -2.570 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.470 -1.908 -1.751 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.861 2.745 -0.722 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.800 3.897 -0.255 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 2.011 5.071 0.002 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 2.623 5.800 0.193 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.610 3.559 1.016 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 5.224 1.935 -0.076 0.00 0.00 +0.017 C ATOM 34 C LIG 1 4.450 2.314 0.955 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 4.443 1.465 2.177 0.00 0.00 +0.241 C ATOM 36 N LIG 1 4.103 0.158 1.945 0.00 0.00 -0.286 N ATOM 37 H LIG 1 3.563 -0.001 1.095 0.00 0.00 +0.151 HD ATOM 38 O LIG 1 4.698 1.932 3.280 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 3.823 -0.738 3.032 0.00 0.00 +0.202 C BRANCH 39 40 ATOM 40 O LIG 1 5.006 -0.853 3.797 0.00 0.00 -0.374 OA ATOM 41 H LIG 1 5.258 0.074 3.993 0.00 0.00 +0.212 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 3.418 -2.125 2.522 0.00 0.00 +0.054 C BRANCH 42 43 ATOM 43 C LIG 1 3.113 -3.153 3.629 0.00 0.00 -0.013 C ATOM 44 C LIG 1 1.923 -2.745 4.496 0.00 0.00 +0.007 C ATOM 45 C LIG 1 2.853 -4.526 3.001 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 46 ATOM 46 C LIG 1 1.097 3.056 -2.031 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 1.814 2.776 -3.371 0.00 0.00 -0.015 C ATOM 48 C LIG 1 2.220 1.311 -3.532 0.00 0.00 +0.007 C ATOM 49 C LIG 1 3.001 3.692 -3.650 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 28 46 ENDBRANCH 1 28 TORSDOF 20