REMARK Name = BDB020616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.747 -1.076 -0.483 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -1.801 0.202 0.245 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -3.149 0.638 0.764 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.640 0.906 0.418 0.00 0.00 +0.044 A ATOM 5 N LIG 1 0.555 0.364 -0.141 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.604 -0.853 -0.816 0.00 0.00 +0.048 A ATOM 7 C LIG 1 1.897 -1.096 -1.222 0.00 0.00 +0.036 A ATOM 8 C LIG 1 2.694 0.004 -0.816 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.843 0.875 -0.156 0.00 0.00 +0.100 A ATOM 10 C LIG 1 -0.600 -1.581 -0.973 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 4.120 0.235 -1.020 0.00 0.00 -0.015 A ATOM 12 C LIG 1 4.996 -0.857 -1.142 0.00 0.00 +0.031 A ATOM 13 C LIG 1 6.375 -0.694 -1.372 0.00 0.00 +0.030 A ATOM 14 C LIG 1 6.858 0.617 -1.473 0.00 0.00 +0.023 A ATOM 15 C LIG 1 6.004 1.717 -1.353 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.642 1.528 -1.129 0.00 0.00 +0.008 A BRANCH 13 17 ATOM 17 N LIG 1 7.185 -1.831 -1.486 0.00 0.00 -0.325 N ATOM 18 C LIG 1 8.475 -1.762 -2.203 0.00 0.00 +0.133 C ATOM 19 C LIG 1 9.649 -1.835 -1.216 0.00 0.00 +0.178 C ATOM 20 O LIG 1 9.671 -3.040 -0.428 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 8.380 -3.662 -0.305 0.00 0.00 +0.178 C ATOM 22 C LIG 1 7.226 -2.650 -0.247 0.00 0.00 +0.133 C ENDBRANCH 13 17 ENDBRANCH 8 11 BRANCH 1 25 ATOM 23 N LIG 1 -3.646 -1.437 -1.875 0.00 0.00 -0.307 N ATOM 24 H LIG 1 -3.389 -0.545 -2.287 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -2.945 -1.904 -0.793 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -3.226 -2.909 -0.149 0.00 0.00 -0.270 OA BRANCH 23 27 ATOM 27 C LIG 1 -4.889 -2.027 -2.314 0.00 0.00 +0.145 C BRANCH 27 34 ATOM 28 C LIG 1 -9.218 1.062 0.036 0.00 0.00 +0.063 C ATOM 29 C LIG 1 -8.151 0.183 -0.534 0.00 0.00 +0.016 A ATOM 30 N LIG 1 -7.345 0.722 -1.506 0.00 0.00 -0.326 N ATOM 31 H LIG 1 -7.500 1.665 -1.837 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -6.302 0.058 -2.104 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -5.617 0.593 -2.973 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -6.038 -1.344 -1.633 0.00 0.00 +0.037 A ATOM 35 C LIG 1 -6.854 -1.874 -0.692 0.00 0.00 -0.039 A ATOM 36 C LIG 1 -6.735 -3.258 -0.112 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -7.936 -1.076 -0.130 0.00 0.00 +0.024 A ENDBRANCH 27 34 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 4 38 ATOM 38 C LIG 1 -0.521 2.231 1.201 0.00 0.00 +0.101 C ATOM 39 C LIG 1 -0.830 3.376 0.216 0.00 0.00 +0.031 C BRANCH 38 40 ATOM 40 N LIG 1 -1.334 2.268 2.447 0.00 0.00 -0.290 NA ATOM 41 C LIG 1 -1.379 3.585 3.120 0.00 0.00 +0.113 C ATOM 42 C LIG 1 -0.062 3.973 3.815 0.00 0.00 +0.175 C ATOM 43 O LIG 1 0.325 2.986 4.777 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 0.443 1.692 4.172 0.00 0.00 +0.175 C ATOM 45 C LIG 1 -0.859 1.280 3.455 0.00 0.00 +0.113 C ENDBRANCH 38 40 ENDBRANCH 4 38 TORSDOF 7