REMARK Name = BDB008742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.631 1.548 -0.617 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -0.324 1.377 -0.381 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 0.139 0.118 -0.251 0.00 0.00 +0.116 A ATOM 4 C LIG 1 -0.655 -1.010 -0.346 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.019 -0.840 -0.590 0.00 0.00 -0.008 A ATOM 6 C LIG 1 -2.506 0.469 -0.726 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.914 -2.002 -0.688 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -3.197 -2.827 0.407 0.00 0.00 +0.082 A ATOM 9 C LIG 1 -3.986 -3.962 0.224 0.00 0.00 +0.087 A ATOM 10 C LIG 1 -4.040 -4.654 1.501 0.00 0.00 +0.276 A ATOM 11 N LIG 1 -3.367 -3.845 2.408 0.00 0.00 -0.252 N ATOM 12 C LIG 1 -2.685 -4.420 3.546 0.00 0.00 +0.174 C ATOM 13 O LIG 1 -4.534 -5.752 1.682 0.00 0.00 -0.266 OA ATOM 14 C LIG 1 -4.531 -4.285 -0.994 0.00 0.00 +0.053 A ATOM 15 C LIG 1 -5.376 -5.502 -1.201 0.00 0.00 +0.066 C ATOM 16 N LIG 1 -4.296 -3.493 -2.067 0.00 0.00 -0.256 NA ATOM 17 N LIG 1 -2.746 -2.715 1.757 0.00 0.00 -0.283 N ATOM 18 C LIG 1 -3.107 -1.439 2.392 0.00 0.00 +0.171 C ATOM 19 C LIG 1 -3.492 -2.396 -1.917 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -3.237 -1.636 -3.192 0.00 0.00 +0.066 C ENDBRANCH 5 7 BRANCH 1 22 ATOM 21 C LIG 1 -1.463 4.018 -0.669 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -2.173 2.832 -0.765 0.00 0.00 -0.269 N ATOM 23 H LIG 1 -3.161 2.892 -0.962 0.00 0.00 +0.156 HD ATOM 24 O LIG 1 -0.268 4.144 -0.414 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -2.366 5.257 -0.895 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -3.125 5.561 0.395 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -1.098 6.371 -2.646 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -1.563 6.442 -1.264 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -0.735 6.441 -0.656 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 3 30 ATOM 30 C LIG 1 1.539 0.020 0.003 0.00 0.00 -0.041 C ATOM 31 C LIG 1 2.720 -0.042 0.215 0.00 0.00 -0.060 C BRANCH 31 32 ATOM 32 C LIG 1 4.127 -0.083 0.464 0.00 0.00 +0.026 A ATOM 33 C LIG 1 4.867 1.101 0.463 0.00 0.00 +0.025 A ATOM 34 C LIG 1 6.252 1.086 0.705 0.00 0.00 -0.014 A ATOM 35 C LIG 1 6.910 -0.139 0.954 0.00 0.00 +0.003 A ATOM 36 C LIG 1 8.303 -0.086 1.191 0.00 0.00 +0.046 A ATOM 37 N LIG 1 9.016 1.071 1.186 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 8.348 2.214 0.944 0.00 0.00 +0.111 A ATOM 39 C LIG 1 9.104 -1.327 1.468 0.00 0.00 +0.066 C ATOM 40 C LIG 1 6.139 -1.326 0.951 0.00 0.00 +0.011 A ATOM 41 C LIG 1 6.988 2.273 0.702 0.00 0.00 +0.028 A ATOM 42 C LIG 1 4.763 -1.296 0.709 0.00 0.00 +0.017 A ENDBRANCH 31 32 ENDBRANCH 3 30 TORSDOF 6