REMARK Name = BDB044446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.897 0.581 0.601 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.835 0.752 1.601 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.028 -0.236 -0.007 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.129 -0.336 -1.229 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.872 -1.081 0.965 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.032 -2.223 1.522 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -2.019 -1.603 0.231 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -1.797 -2.091 -0.630 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.248 -0.976 0.304 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.487 -0.077 1.109 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.290 -1.492 -0.711 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.623 -1.168 -0.225 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.808 -0.193 -0.020 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.302 -2.024 0.587 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.020 -3.200 0.752 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.318 -1.353 1.173 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.209 -2.020 2.103 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.996 -3.137 1.410 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.452 -2.530 3.334 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.194 -0.928 2.550 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -4.025 -0.950 -2.126 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -4.273 0.531 -2.308 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.242 1.458 -2.115 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.483 2.824 -2.266 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.755 3.277 -2.614 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.786 2.363 -2.814 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.547 0.997 -2.663 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 1.765 1.488 -0.155 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.074 1.720 0.652 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 2.733 2.161 1.976 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 2.630 3.129 1.949 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.891 0.413 0.764 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 5.952 1.633 1.619 0.00 0.00 +0.017 C ATOM 34 C LIG 1 5.278 0.495 1.366 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 5.977 -0.776 1.777 0.00 0.00 +0.240 C ATOM 36 N LIG 1 5.440 -1.938 1.280 0.00 0.00 -0.310 N ATOM 37 H LIG 1 4.698 -1.918 0.597 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 6.968 -0.767 2.502 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 6.020 -3.233 1.595 0.00 0.00 +0.120 C BRANCH 39 40 ATOM 40 C LIG 1 7.290 -3.526 0.772 0.00 0.00 +0.102 C BRANCH 40 41 ATOM 41 N LIG 1 7.787 -4.908 0.930 0.00 0.00 -0.307 NA ATOM 42 C LIG 1 8.342 -5.123 2.271 0.00 0.00 +0.104 C ATOM 43 C LIG 1 8.821 -5.181 -0.073 0.00 0.00 +0.104 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 44 ATOM 44 C LIG 1 1.004 2.805 -0.451 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 1.211 3.343 -1.886 0.00 0.00 -0.009 C ATOM 46 C LIG 1 2.688 3.647 -2.194 0.00 0.00 +0.003 C ATOM 47 C LIG 1 2.828 4.571 -3.398 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.185 5.933 -3.140 0.00 0.00 +0.000 C ATOM 49 C LIG 1 1.061 5.887 -2.105 0.00 0.00 +0.000 C ATOM 50 C LIG 1 0.303 4.566 -2.149 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 1 28 TORSDOF 19