REMARK Name = BDB004866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.256 -3.326 1.296 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.127 -2.744 0.698 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.051 -2.524 1.426 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.091 -2.899 2.769 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.028 -3.472 3.379 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.197 -3.681 2.650 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.133 -1.937 0.737 0.00 0.00 -0.281 N ATOM 8 H LIG 1 0.957 -1.705 -0.231 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.356 -1.561 1.261 0.00 0.00 +0.248 C ATOM 10 O LIG 1 2.705 -1.614 2.434 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 3.312 -1.002 0.266 0.00 0.00 +0.040 A ATOM 12 C LIG 1 4.138 0.060 0.655 0.00 0.00 +0.058 A ATOM 13 C LIG 1 5.053 0.614 -0.245 0.00 0.00 +0.121 A ATOM 14 C LIG 1 5.144 0.092 -1.536 0.00 0.00 +0.046 A ATOM 15 C LIG 1 4.334 -0.981 -1.923 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.421 -1.532 -1.024 0.00 0.00 +0.013 A BRANCH 13 17 ATOM 17 O LIG 1 5.787 1.653 0.256 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 6.790 2.213 -0.592 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 7.526 3.319 0.166 0.00 0.00 +0.069 C BRANCH 19 20 ATOM 20 C LIG 1 6.599 4.452 0.594 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 O LIG 1 5.749 4.053 1.661 0.00 0.00 -0.395 OA ATOM 22 H LIG 1 5.388 3.174 1.432 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 -3.530 -3.521 0.507 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 -4.382 -2.341 0.611 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -4.233 -1.873 1.502 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 -5.758 1.884 -1.327 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -4.994 0.699 -1.404 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -5.101 -0.217 -0.338 0.00 0.00 +0.041 A ATOM 29 C LIG 1 -4.315 -1.387 -0.424 0.00 0.00 +0.130 A ATOM 30 N LIG 1 -3.539 -1.645 -1.489 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 -3.517 -0.726 -2.451 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -5.975 0.055 0.746 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -6.720 1.225 0.800 0.00 0.00 +0.002 A ATOM 34 N LIG 1 -4.189 0.430 -2.456 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 -6.608 2.139 -0.234 0.00 0.00 +0.015 A BRANCH 26 39 ATOM 36 N LIG 1 -4.915 2.776 -3.459 0.00 0.00 -0.325 N ATOM 37 H LIG 1 -4.362 1.931 -3.564 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -4.916 3.474 -4.189 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 -5.734 2.946 -2.383 0.00 0.00 +0.244 C ATOM 40 O LIG 1 -6.429 3.953 -2.297 0.00 0.00 -0.270 OA ENDBRANCH 26 39 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11