REMARK Name = BDB023688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.036 -1.673 -1.978 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.414 -0.401 -1.690 0.00 0.00 -0.316 N ATOM 3 H LIG 1 -0.294 0.318 -1.848 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 1.688 -0.214 -2.396 0.00 0.00 +0.134 C ATOM 5 C LIG 1 1.477 0.719 -3.592 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.901 -1.654 -2.947 0.00 0.00 +0.265 C ATOM 7 O LIG 1 2.886 -2.042 -3.561 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.782 -2.426 -2.664 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -2.612 -0.046 -1.028 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.091 -1.247 -0.599 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -1.428 -2.159 -1.552 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -1.329 -3.497 -0.805 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -1.346 -3.087 0.662 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -2.333 -1.923 0.671 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -2.282 0.393 -2.139 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -0.053 -2.656 1.085 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 0.149 -1.808 0.646 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -3.497 0.825 -0.116 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -7.542 -1.586 1.928 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -6.490 -0.996 1.072 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -6.527 -1.163 -0.253 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -5.434 -0.485 -0.752 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -4.726 0.066 0.276 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -5.368 -0.228 1.457 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -2.750 1.492 1.069 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -1.319 1.913 0.713 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -3.509 2.739 1.556 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 2.744 0.204 -1.377 0.00 0.00 -0.016 A ATOM 29 C LIG 1 3.366 1.463 -1.411 0.00 0.00 +0.007 A ATOM 30 C LIG 1 4.315 1.828 -0.448 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.665 0.950 0.583 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.050 -0.304 0.632 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.104 -0.670 -0.331 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 5.664 1.339 1.575 0.00 0.00 +0.042 A ATOM 35 C LIG 1 6.999 1.688 1.416 0.00 0.00 +0.053 A ATOM 36 C LIG 1 7.771 1.715 0.144 0.00 0.00 +0.067 C ATOM 37 N LIG 1 7.658 2.036 2.587 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 6.832 1.939 3.603 0.00 0.00 +0.156 A ATOM 39 S LIG 1 5.237 1.443 3.237 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7