REMARK Name = BDB050456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.648 -1.117 1.142 0.00 0.00 +0.076 A ATOM 2 C LIG 1 -0.701 -2.216 0.274 0.00 0.00 +0.138 A ATOM 3 C LIG 1 -1.840 -3.037 0.201 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.945 -2.739 0.999 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.926 -1.623 1.859 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.756 -0.831 1.938 0.00 0.00 +0.032 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.765 0.862 1.717 0.00 0.00 +0.222 C ATOM 8 N LIG 1 0.534 -0.357 1.120 0.00 0.00 -0.282 N ATOM 9 H LIG 1 1.236 -0.744 0.492 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -0.038 1.485 2.409 0.00 0.00 -0.275 OA BRANCH 7 14 ATOM 11 C LIG 1 4.347 1.715 -1.508 0.00 0.00 +0.403 C ATOM 12 N LIG 1 3.765 1.502 -0.281 0.00 0.00 -0.267 N ATOM 13 C LIG 1 2.353 1.759 -0.046 0.00 0.00 +0.124 C ATOM 14 C LIG 1 2.136 1.458 1.435 0.00 0.00 +0.094 C ATOM 15 C LIG 1 3.324 0.554 1.818 0.00 0.00 +0.033 C ATOM 16 C LIG 1 4.451 1.054 0.919 0.00 0.00 +0.112 C ATOM 17 O LIG 1 3.719 2.089 -2.491 0.00 0.00 -0.226 OA BRANCH 11 18 ATOM 18 O LIG 1 5.677 1.441 -1.487 0.00 0.00 -0.445 OA BRANCH 18 20 ATOM 19 C LIG 1 6.020 0.457 -3.708 0.00 0.00 +0.055 C ATOM 20 C LIG 1 6.473 1.517 -2.699 0.00 0.00 +0.107 C ATOM 21 C LIG 1 7.910 1.186 -2.249 0.00 0.00 +0.055 C ATOM 22 C LIG 1 6.466 2.927 -3.304 0.00 0.00 +0.055 C ENDBRANCH 18 20 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 2 23 ATOM 23 O LIG 1 0.394 -2.463 -0.519 0.00 0.00 -0.505 OA ATOM 24 H LIG 1 0.061 -2.897 -1.339 0.00 0.00 +0.292 HD ENDBRANCH 2 23 BRANCH 5 25 ATOM 25 C LIG 1 -4.109 -1.257 2.733 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 N LIG 1 -5.421 -1.547 2.143 0.00 0.00 -0.289 N ATOM 27 C LIG 1 -5.938 -0.753 1.071 0.00 0.00 +0.059 A ATOM 28 C LIG 1 -7.195 -1.054 0.527 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -7.733 -0.308 -0.531 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -7.013 0.757 -1.062 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.763 1.074 -0.532 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -7.961 -2.173 1.087 0.00 0.00 +0.262 A ATOM 33 O LIG 1 -9.060 -2.484 0.659 0.00 0.00 -0.267 OA ATOM 34 N LIG 1 -7.366 -2.852 2.120 0.00 0.00 -0.274 N ATOM 35 H LIG 1 -7.885 -3.622 2.512 0.00 0.00 +0.173 HD ATOM 36 C LIG 1 -5.232 0.327 0.525 0.00 0.00 +0.027 A ATOM 37 C LIG 1 -6.140 -2.606 2.673 0.00 0.00 +0.330 A ATOM 38 O LIG 1 -5.740 -3.326 3.590 0.00 0.00 -0.246 OA ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 7