REMARK Name = BDB033289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.346 -1.633 -2.240 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.125 -0.975 -2.387 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -0.109 -1.555 -3.065 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -0.304 -2.798 -3.531 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -1.419 -3.526 -3.398 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -2.421 -2.917 -2.740 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.922 0.323 -1.864 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.328 1.034 -1.874 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.244 1.136 -0.334 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.392 2.547 0.254 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.762 2.696 0.913 0.00 0.00 +0.085 C ATOM 12 N LIG 1 1.875 1.789 2.059 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.289 0.461 1.850 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.133 0.098 0.375 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.233 0.725 -0.517 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.205 1.786 2.692 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.379 1.110 1.932 0.00 0.00 +0.132 C ATOM 18 O LIG 1 4.723 1.882 0.774 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 5.705 1.229 -0.035 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.020 1.004 0.733 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.901 1.467 2.186 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.611 0.982 2.846 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.418 -0.429 0.732 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 6.701 -1.092 1.033 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 8.214 -1.009 -0.639 0.00 0.00 +0.033 S ATOM 26 O LIG 1 8.380 -2.431 -0.425 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 7.511 -0.491 -1.792 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 9.855 -0.227 -0.652 0.00 0.00 +0.148 C ATOM 29 C LIG 1 11.017 -1.155 -0.888 0.00 0.00 +0.029 C ATOM 30 C LIG 1 10.741 -0.634 0.497 0.00 0.00 +0.029 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -3.448 -1.129 -1.605 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.960 0.678 -1.319 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.101 -0.049 -2.162 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.996 0.327 -3.508 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -4.686 1.451 -3.978 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.471 2.199 -3.105 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.105 3.289 -3.558 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -5.609 1.831 -1.774 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.153 -0.374 0.618 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -5.061 0.350 0.109 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.153 0.786 0.818 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -6.123 -0.552 2.095 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -7.451 -0.792 2.811 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -7.629 -2.213 2.932 0.00 0.00 -0.378 OA ATOM 45 C LIG 1 -6.373 -2.853 2.662 0.00 0.00 +0.162 C ATOM 46 C LIG 1 -5.322 -1.774 2.507 0.00 0.00 +0.053 C ENDBRANCH 39 42 BRANCH 39 48 ATOM 47 C LIG 1 -6.626 -2.140 -1.132 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -7.189 -1.085 -0.178 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -8.163 -0.143 -0.883 0.00 0.00 +0.028 C ENDBRANCH 39 48 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11