REMARK Name = BDB044454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.344 -3.192 0.191 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.462 -3.751 -0.648 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.043 -3.239 0.611 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.732 -4.033 0.065 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.408 -2.380 1.807 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.249 -3.181 3.091 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -1.805 -2.021 1.575 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -2.430 -2.807 1.427 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.094 -0.864 0.874 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -1.237 -0.012 0.629 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.539 -0.766 0.365 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -3.839 0.638 0.145 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -3.211 1.183 -0.435 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -4.585 1.364 1.018 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.213 0.900 1.956 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -4.508 2.671 0.672 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.270 3.674 1.392 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -6.777 3.416 1.282 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -4.946 4.994 0.677 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -4.816 3.787 2.852 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -3.663 -1.586 -0.925 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.088 -1.698 -1.421 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.010 -2.513 -0.749 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.330 -2.602 -1.193 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.740 -1.884 -2.316 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.829 -1.077 -2.993 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.509 -0.981 -2.545 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 2.280 -2.070 0.355 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.077 -1.012 -0.786 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 0.681 -0.869 -1.092 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 0.247 -0.348 -0.380 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.663 0.366 -0.414 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 2.205 1.352 -2.725 0.00 0.00 +0.017 C ATOM 34 C LIG 1 2.813 1.384 -1.528 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 3.711 2.533 -1.166 0.00 0.00 +0.240 C ATOM 36 N LIG 1 4.517 2.978 -2.183 0.00 0.00 -0.311 N ATOM 37 H LIG 1 4.488 2.506 -3.077 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.760 2.950 -0.016 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 5.503 4.020 -1.994 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 C LIG 1 6.935 3.488 -1.820 0.00 0.00 -0.000 C ATOM 41 C LIG 1 7.090 2.626 -0.566 0.00 0.00 +0.009 C ATOM 42 C LIG 1 7.415 2.726 -3.055 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 3.738 -2.595 0.377 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 4.121 -3.373 1.658 0.00 0.00 -0.015 C ATOM 45 C LIG 1 3.612 -4.816 1.662 0.00 0.00 +0.007 C ATOM 46 C LIG 1 5.646 -3.384 1.816 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 18