REMARK Name = BDB039731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.410 0.198 -0.022 0.00 0.00 +0.298 C ATOM 2 N LIG 1 -1.227 -0.471 -0.942 0.00 0.00 -0.179 N ATOM 3 H LIG 1 -0.860 -1.076 -1.665 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -0.870 0.841 0.909 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 4.434 -1.515 -2.903 0.00 0.00 +0.044 C ATOM 6 C LIG 1 4.322 -0.846 -1.562 0.00 0.00 -0.038 A ATOM 7 C LIG 1 3.105 -0.475 -0.962 0.00 0.00 +0.024 A ATOM 8 C LIG 1 3.139 0.124 0.285 0.00 0.00 +0.138 A ATOM 9 O LIG 1 1.879 0.410 0.709 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 1.005 -0.004 -0.262 0.00 0.00 +0.192 A ATOM 11 C LIG 1 4.304 0.395 1.003 0.00 0.00 +0.070 A ATOM 12 C LIG 1 5.542 0.056 0.431 0.00 0.00 +0.033 A ATOM 13 C LIG 1 1.727 -0.554 -1.309 0.00 0.00 +0.063 A ATOM 14 C LIG 1 5.510 -0.571 -0.834 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 N LIG 1 6.756 0.283 1.100 0.00 0.00 -0.336 N ATOM 16 C LIG 1 6.744 1.008 2.371 0.00 0.00 +0.129 C ATOM 17 C LIG 1 7.965 0.458 0.293 0.00 0.00 +0.129 C ENDBRANCH 12 15 ENDBRANCH 1 10 BRANCH 2 18 ATOM 18 S LIG 1 -2.856 -0.185 -1.108 0.00 0.00 +0.075 S ATOM 19 O LIG 1 -3.265 -1.071 -2.181 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -3.014 1.247 -1.209 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.617 -0.804 0.376 0.00 0.00 +0.116 A ATOM 22 C LIG 1 -4.882 -0.334 0.780 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -5.416 -0.837 1.983 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -4.730 -1.784 2.747 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -3.495 -2.257 2.319 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -2.939 -1.775 1.134 0.00 0.00 +0.029 A BRANCH 22 27 ATOM 27 C LIG 1 -5.697 0.612 0.007 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -5.838 1.945 0.422 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -6.628 2.840 -0.303 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.291 2.412 -1.452 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.165 1.091 -1.875 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.375 0.196 -1.150 0.00 0.00 +0.008 A ENDBRANCH 22 27 ENDBRANCH 18 21 ENDBRANCH 2 18 TORSDOF 5