REMARK Name = BDB050855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.081 -0.143 2.262 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.437 0.397 0.385 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.902 -0.471 0.632 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.255 0.704 1.019 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.509 1.584 0.617 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.789 0.976 -0.908 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -0.945 0.394 -2.075 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.250 -1.026 -2.603 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -0.522 -1.228 -3.954 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -0.298 -2.693 -4.336 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.306 -3.618 -3.676 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.228 -3.532 -2.153 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.855 -2.141 -1.632 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.316 0.922 -1.171 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.795 -0.420 -0.963 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.238 -0.408 -0.089 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.177 1.863 -0.289 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.253 1.301 1.025 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.357 1.339 1.425 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.695 3.317 -0.246 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.233 5.753 0.064 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.766 4.325 0.223 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.210 4.106 1.669 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.498 -0.494 2.101 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.142 0.290 2.072 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.837 -1.595 1.360 0.00 0.00 +0.219 C ATOM 27 O LIG 1 1.069 -2.495 1.056 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.232 -1.638 0.884 0.00 0.00 +0.109 C ATOM 29 C LIG 1 3.421 -1.520 -0.610 0.00 0.00 +0.151 C ATOM 30 C LIG 1 3.964 -0.446 0.290 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 5.435 -0.236 0.554 0.00 0.00 -0.042 A ATOM 32 C LIG 1 5.988 -0.387 1.838 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.350 -0.174 2.078 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.189 0.208 1.037 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.664 0.390 -0.239 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.302 0.175 -0.471 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 4.516 -2.775 -1.292 0.00 0.00 -0.030 S ATOM 38 O LIG 1 5.303 -3.366 -0.229 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 5.133 -2.174 -2.459 0.00 0.00 -0.174 OA ATOM 40 C LIG 1 3.380 -4.011 -1.865 0.00 0.00 +0.194 C ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 41 ATOM 41 C LIG 1 -0.132 0.686 3.532 0.00 0.00 +0.087 C BRANCH 41 42 ATOM 42 C LIG 1 -1.504 0.533 4.109 0.00 0.00 +0.051 A ATOM 43 N LIG 1 -2.606 0.762 3.303 0.00 0.00 -0.252 NA ATOM 44 C LIG 1 -3.707 0.606 4.012 0.00 0.00 +0.156 A ATOM 45 S LIG 1 -3.498 0.164 5.652 0.00 0.00 -0.084 S ATOM 46 C LIG 1 -1.802 0.184 5.414 0.00 0.00 +0.070 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 16