REMARK Name = BDB011995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.436 -0.951 1.523 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -2.724 -0.128 1.435 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -3.804 -0.687 1.222 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -2.592 1.246 1.587 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.333 1.857 1.884 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.162 1.590 1.134 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.026 2.268 1.464 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.071 3.180 2.518 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.075 3.439 3.255 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.157 0.686 0.021 0.00 0.00 -0.267 N ATOM 11 C LIG 1 0.484 1.057 -1.176 0.00 0.00 +0.221 C ATOM 12 O LIG 1 0.940 2.185 -1.386 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -1.268 2.786 2.939 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.665 -0.674 0.235 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -2.016 -2.931 2.870 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.788 -2.372 1.625 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -2.364 -2.739 0.877 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -1.742 -2.357 3.922 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -2.594 -4.366 2.827 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -3.775 -4.449 3.793 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -1.867 -6.691 3.059 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -1.492 -5.290 3.151 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -1.155 -5.078 4.093 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -3.784 2.103 1.440 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -4.058 2.502 -0.012 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.061 1.855 -0.811 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -5.215 2.252 -2.166 0.00 0.00 -0.017 A ATOM 28 C LIG 1 -6.182 1.651 -2.989 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -7.029 0.651 -2.505 0.00 0.00 +0.060 A ATOM 30 C LIG 1 -6.902 0.246 -1.180 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -4.405 3.257 -2.699 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -3.455 3.903 -1.915 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.940 0.843 -0.353 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -3.281 3.541 -0.581 0.00 0.00 +0.125 A BRANCH 29 35 ATOM 35 C LIG 1 -8.034 0.069 -3.434 0.00 0.00 +0.339 C ATOM 36 O LIG 1 -8.181 0.442 -4.588 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -8.747 -0.909 -2.821 0.00 0.00 -0.464 OA ATOM 38 C LIG 1 -9.750 -1.501 -3.649 0.00 0.00 +0.280 C ENDBRANCH 35 37 ENDBRANCH 29 35 BRANCH 34 39 ATOM 39 O LIG 1 -2.416 4.194 0.259 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -1.341 4.905 -0.348 0.00 0.00 +0.277 C ENDBRANCH 34 39 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 41 ATOM 41 C LIG 1 0.558 -0.013 -2.260 0.00 0.00 +0.115 C BRANCH 41 42 ATOM 42 C LIG 1 1.326 0.458 -3.493 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 N LIG 1 2.722 0.726 -3.220 0.00 0.00 -0.281 N ATOM 44 H LIG 1 2.969 1.638 -2.854 0.00 0.00 +0.152 HD ATOM 45 C LIG 1 3.631 -0.261 -3.001 0.00 0.00 +0.400 C ATOM 46 O LIG 1 3.433 -1.453 -3.174 0.00 0.00 -0.226 OA BRANCH 45 47 ATOM 47 O LIG 1 4.769 0.290 -2.522 0.00 0.00 -0.449 OA BRANCH 47 48 ATOM 48 C LIG 1 5.774 -0.662 -2.131 0.00 0.00 +0.246 C BRANCH 48 49 ATOM 49 C LIG 1 6.951 0.090 -1.504 0.00 0.00 +0.088 C ATOM 50 C LIG 1 8.158 -0.808 -1.254 0.00 0.00 -0.029 A ATOM 51 C LIG 1 8.511 -0.784 0.113 0.00 0.00 -0.014 A ATOM 52 C LIG 1 9.590 -1.520 0.575 0.00 0.00 +0.009 A ATOM 53 C LIG 1 10.318 -2.283 -0.344 0.00 0.00 +0.001 A ATOM 54 C LIG 1 9.965 -2.302 -1.704 0.00 0.00 +0.000 A ATOM 55 C LIG 1 7.590 0.078 0.823 0.00 0.00 -0.014 A ATOM 56 C LIG 1 7.523 0.412 2.166 0.00 0.00 +0.009 A ATOM 57 C LIG 1 6.513 1.281 2.590 0.00 0.00 +0.001 A ATOM 58 C LIG 1 5.588 1.807 1.673 0.00 0.00 +0.000 A ATOM 59 C LIG 1 5.656 1.474 0.319 0.00 0.00 +0.005 A ATOM 60 C LIG 1 8.879 -1.559 -2.171 0.00 0.00 +0.005 A ATOM 61 C LIG 1 6.655 0.604 -0.095 0.00 0.00 -0.029 A ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 11 41 TORSDOF 14