REMARK Name = BDB003622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.085 0.405 -0.974 0.00 0.00 -0.307 N ATOM 2 C LIG 1 3.640 -0.248 -2.116 0.00 0.00 +0.056 A ATOM 3 C LIG 1 2.775 -0.721 -3.116 0.00 0.00 +0.041 A ATOM 4 C LIG 1 3.311 -1.358 -4.250 0.00 0.00 +0.013 A ATOM 5 C LIG 1 4.685 -1.532 -4.397 0.00 0.00 +0.001 A ATOM 6 C LIG 1 5.542 -1.073 -3.407 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.321 -0.554 -2.965 0.00 0.00 +0.143 A ATOM 8 C LIG 1 0.799 0.025 -1.865 0.00 0.00 +0.143 A ATOM 9 C LIG 1 5.025 -0.437 -2.276 0.00 0.00 +0.026 A ATOM 10 C LIG 1 1.711 0.528 -0.797 0.00 0.00 +0.268 A ATOM 11 O LIG 1 1.220 1.051 0.209 0.00 0.00 -0.267 OA ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -0.699 0.138 -1.760 0.00 0.00 +0.257 C ATOM 13 N LIG 1 -1.182 0.566 -0.546 0.00 0.00 -0.275 N ATOM 14 H LIG 1 -0.490 0.937 0.104 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 -1.390 -0.101 -2.749 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -2.492 0.628 -0.148 0.00 0.00 +0.121 A ATOM 17 C LIG 1 -3.665 -0.119 -0.721 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -3.596 -0.995 -1.567 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -4.787 0.292 0.025 0.00 0.00 -0.216 N ATOM 20 N LIG 1 -4.373 1.214 1.030 0.00 0.00 -0.282 N ATOM 21 C LIG 1 -5.166 2.457 1.042 0.00 0.00 +0.171 C ATOM 22 C LIG 1 -2.981 1.326 0.894 0.00 0.00 +0.059 A ATOM 23 C LIG 1 -2.214 2.204 1.833 0.00 0.00 +0.067 C BRANCH 19 24 ATOM 24 C LIG 1 -5.983 -0.463 0.172 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -6.455 -1.269 -0.873 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.636 -2.007 -0.739 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -8.363 -1.954 0.446 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.909 -1.165 1.498 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -6.729 -0.427 1.361 0.00 0.00 +0.028 A ENDBRANCH 19 24 ENDBRANCH 13 16 ENDBRANCH 8 12 BRANCH 7 30 ATOM 30 O LIG 1 0.571 -1.048 -4.022 0.00 0.00 -0.505 OA ATOM 31 H LIG 1 -0.382 -0.863 -3.850 0.00 0.00 +0.292 HD ENDBRANCH 7 30 BRANCH 1 32 ATOM 32 C LIG 1 3.950 0.916 0.093 0.00 0.00 +0.125 C BRANCH 32 33 ATOM 33 C LIG 1 4.274 -0.159 1.134 0.00 0.00 +0.022 C BRANCH 33 34 ATOM 34 C LIG 1 5.176 0.393 2.239 0.00 0.00 +0.001 C BRANCH 34 36 ATOM 35 C LIG 1 6.396 -0.133 4.380 0.00 0.00 +0.004 C ATOM 36 C LIG 1 5.498 -0.678 3.280 0.00 0.00 -0.003 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 8