REMARK Name = BDB046113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.072 -0.374 0.168 0.00 0.00 +0.048 A ATOM 2 C LIG 1 -0.330 -0.344 -1.034 0.00 0.00 +0.083 A ATOM 3 C LIG 1 1.070 -0.527 -1.010 0.00 0.00 +0.062 A ATOM 4 C LIG 1 1.740 -0.736 0.192 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.007 -0.766 1.374 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -0.381 -0.588 1.365 0.00 0.00 +0.028 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 -3.103 -0.277 2.387 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -3.365 -0.184 1.194 0.00 0.00 +0.250 C ATOM 9 N LIG 1 -2.477 -0.200 0.140 0.00 0.00 -0.281 N ATOM 10 H LIG 1 -2.862 -0.066 -0.796 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 -4.785 0.048 0.822 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -5.458 -0.661 -0.182 0.00 0.00 +0.054 A ATOM 13 CL LIG 1 -4.724 -1.935 -1.089 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -6.798 -0.372 -0.463 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -7.466 0.613 0.264 0.00 0.00 +0.042 A ATOM 16 CL LIG 1 -9.113 0.963 -0.088 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -6.813 1.310 1.277 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -5.476 1.024 1.560 0.00 0.00 +0.016 A ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 C LIG 1 -0.912 -0.128 -2.389 0.00 0.00 +0.339 C ATOM 20 O LIG 1 -0.296 -0.175 -3.439 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.231 0.149 -2.398 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 -2.421 0.256 -3.358 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 2 19 BRANCH 4 23 ATOM 23 O LIG 1 3.083 -0.926 0.345 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 3.897 -0.859 -0.831 0.00 0.00 +0.233 C BRANCH 24 25 ATOM 25 C LIG 1 5.362 -1.057 -0.434 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 5.965 0.165 0.207 0.00 0.00 -0.037 A ATOM 27 C LIG 1 5.779 0.534 1.527 0.00 0.00 +0.049 A ATOM 28 S LIG 1 6.601 1.976 1.935 0.00 0.00 -0.105 S ATOM 29 C LIG 1 7.225 2.131 0.353 0.00 0.00 +0.045 A ATOM 30 C LIG 1 6.812 1.105 -0.468 0.00 0.00 +0.011 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 8