REMARK Name = BDB026766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.234 -0.261 1.207 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -1.769 0.227 -0.086 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.741 1.161 -0.793 0.00 0.00 +0.174 C ATOM 4 O LIG 1 0.481 0.444 -1.018 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.065 0.011 0.209 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.143 -0.279 1.429 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.620 -0.514 2.541 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.262 -0.927 -0.961 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.523 -2.108 -1.139 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.001 -3.135 -1.957 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.223 -2.993 -2.608 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.811 -4.258 -3.614 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.972 -1.831 -2.449 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.494 -0.804 -1.631 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -1.249 1.774 -2.086 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -2.082 2.905 -2.036 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.584 3.471 -3.210 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.261 2.909 -4.443 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.886 3.603 -5.888 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.437 1.789 -4.513 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.933 1.225 -3.339 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.126 -0.364 2.393 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -2.291 1.046 2.970 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -2.354 2.089 2.333 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.371 1.064 4.316 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -2.437 2.013 4.553 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -3.477 -1.035 2.094 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -5.353 -0.362 3.684 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -4.291 -1.398 3.343 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 2.155 1.025 0.617 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 C LIG 1 3.547 0.459 0.444 0.00 0.00 -0.044 A ATOM 32 C LIG 1 4.211 0.571 -0.787 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.486 0.026 -0.953 0.00 0.00 +0.027 A ATOM 34 C LIG 1 6.098 -0.628 0.119 0.00 0.00 +0.088 A ATOM 35 C LIG 1 5.438 -0.771 1.342 0.00 0.00 +0.027 A ATOM 36 C LIG 1 4.164 -0.226 1.501 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 S LIG 1 7.718 -1.327 -0.088 0.00 0.00 -0.006 S ATOM 38 O LIG 1 7.859 -2.403 0.874 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 7.916 -1.566 -1.505 0.00 0.00 -0.170 OA ATOM 40 C LIG 1 8.792 -0.004 0.403 0.00 0.00 +0.200 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10