REMARK Name = BDB005075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.392 0.737 -0.839 0.00 0.00 -0.339 N ATOM 2 H LIG 1 -2.520 1.270 -1.714 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -3.685 0.306 -0.395 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -3.790 -0.857 0.425 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -5.061 -1.232 0.930 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -5.133 -2.381 1.746 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -3.986 -3.141 2.042 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -2.752 -2.782 1.528 0.00 0.00 +0.001 A ATOM 9 N LIG 1 -6.162 -0.496 0.622 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -6.037 0.596 -0.169 0.00 0.00 +0.126 A ATOM 11 C LIG 1 -2.660 -1.653 0.725 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -4.840 1.058 -0.676 0.00 0.00 +0.076 A BRANCH 6 13 ATOM 13 C LIG 1 -6.408 -2.878 2.352 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -6.434 -3.868 3.075 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 -7.562 -2.204 2.083 0.00 0.00 -0.325 N ATOM 16 H LIG 1 -8.431 -2.545 2.465 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -7.557 -1.396 1.466 0.00 0.00 +0.145 HD ENDBRANCH 6 13 BRANCH 12 18 ATOM 18 C LIG 1 -4.802 2.283 -1.512 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -3.900 2.484 -2.317 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 -5.784 3.220 -1.331 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -6.381 3.256 -0.517 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -5.667 4.086 -1.846 0.00 0.00 +0.145 HD ENDBRANCH 12 18 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -1.754 1.636 0.129 0.00 0.00 +0.137 C BRANCH 23 26 ATOM 24 C LIG 1 1.960 1.765 -0.779 0.00 0.00 +0.034 A ATOM 25 C LIG 1 0.730 1.345 -0.253 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -0.436 2.107 -0.434 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -0.365 3.287 -1.183 0.00 0.00 +0.005 A ATOM 28 C LIG 1 0.853 3.709 -1.711 0.00 0.00 +0.002 A ATOM 29 C LIG 1 2.011 2.954 -1.507 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.393 1.184 -0.889 0.00 0.00 +0.248 C ATOM 31 N LIG 1 3.076 0.933 -0.550 0.00 0.00 -0.281 N ATOM 32 H LIG 1 2.891 0.089 -0.025 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.847 2.215 -1.372 0.00 0.00 -0.270 OA BRANCH 30 37 ATOM 34 C LIG 1 7.192 -1.946 0.028 0.00 0.00 +0.120 A ATOM 35 C LIG 1 5.902 -2.269 -0.405 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.978 -1.267 -0.712 0.00 0.00 +0.016 A ATOM 37 C LIG 1 5.341 0.077 -0.575 0.00 0.00 +0.037 A ATOM 38 C LIG 1 6.637 0.403 -0.160 0.00 0.00 +0.016 A ATOM 39 C LIG 1 7.558 -0.605 0.146 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 40 C LIG 1 9.323 -2.752 0.706 0.00 0.00 +0.277 C ATOM 41 O LIG 1 7.989 -3.025 0.295 0.00 0.00 -0.495 OA ENDBRANCH 34 41 ENDBRANCH 30 37 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 8