REMARK Name = BDB045072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.617 1.631 -0.625 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.734 0.387 -0.048 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.775 -0.476 -0.055 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -3.657 -0.216 -0.495 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.765 -1.651 0.697 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -4.058 -2.438 0.774 0.00 0.00 +0.132 C ATOM 7 N LIG 1 -4.177 -3.247 1.984 0.00 0.00 -0.304 NA ATOM 8 H LIG 1 -4.265 -2.625 2.789 0.00 0.00 +0.123 HD ATOM 9 C LIG 1 -2.988 -4.095 2.159 0.00 0.00 +0.161 C ATOM 10 C LIG 1 -1.711 -3.264 2.207 0.00 0.00 +0.175 C ATOM 11 O LIG 1 -0.744 -3.609 2.884 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -1.651 -2.036 1.369 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -0.332 -1.271 1.324 0.00 0.00 +0.123 C ATOM 14 C LIG 1 -0.533 0.061 0.627 0.00 0.00 +0.007 A ATOM 15 C LIG 1 0.309 1.145 0.473 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -0.347 2.078 -0.293 0.00 0.00 -0.354 N ATOM 17 H LIG 1 0.035 2.968 -0.592 0.00 0.00 +0.166 HD ENDROOT BRANCH 13 18 ATOM 18 C LIG 1 0.787 -2.015 0.647 0.00 0.00 +0.118 A ATOM 19 O LIG 1 2.020 -1.908 1.224 0.00 0.00 -0.452 OA ATOM 20 C LIG 1 2.899 -2.595 0.435 0.00 0.00 +0.169 A ATOM 21 C LIG 1 2.223 -3.159 -0.634 0.00 0.00 +0.057 A ATOM 22 C LIG 1 0.868 -2.783 -0.502 0.00 0.00 +0.047 A BRANCH 20 23 ATOM 23 S LIG 1 4.605 -2.647 0.800 0.00 0.00 -0.014 S BRANCH 23 24 ATOM 24 C LIG 1 4.923 -1.023 0.311 0.00 0.00 +0.175 A ATOM 25 N LIG 1 4.881 -0.003 1.216 0.00 0.00 -0.333 N ATOM 26 H LIG 1 4.659 -0.105 2.195 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 5.188 1.158 0.551 0.00 0.00 +0.067 A ATOM 28 C LIG 1 5.377 0.750 -0.767 0.00 0.00 +0.090 A ATOM 29 C LIG 1 5.693 1.706 -1.743 0.00 0.00 +0.030 A ATOM 30 C LIG 1 5.826 3.044 -1.352 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.655 3.422 -0.018 0.00 0.00 +0.002 A ATOM 32 C LIG 1 5.319 2.486 0.967 0.00 0.00 +0.028 A ATOM 33 N LIG 1 5.220 -0.608 -0.896 0.00 0.00 -0.222 NA ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 13 18 BRANCH 1 34 ATOM 34 C LIG 1 -2.510 2.423 -1.428 0.00 0.00 +0.357 C ATOM 35 O LIG 1 -2.233 3.530 -1.876 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.692 1.766 -1.622 0.00 0.00 -0.460 OA BRANCH 36 38 ATOM 37 C LIG 1 -5.455 3.440 -1.637 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -4.647 2.441 -2.455 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 6