REMARK Name = BDB043476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.577 -1.010 -0.667 0.00 0.00 -0.284 N ATOM 2 C LIG 1 -1.352 0.252 -0.410 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.762 0.033 0.256 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -3.464 -1.053 -0.348 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -2.741 -2.274 -0.285 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -1.304 -2.213 -0.827 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.826 -3.224 -1.345 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.611 1.312 0.406 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.185 1.060 1.721 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.398 2.067 2.495 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.571 3.339 1.961 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.307 4.572 2.906 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.147 3.617 0.665 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.451 2.613 -0.102 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.663 1.255 0.118 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.871 2.104 1.218 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -4.665 3.243 1.088 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.897 4.280 2.442 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.265 3.553 -0.130 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.072 2.715 -1.228 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.276 1.575 -1.106 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.779 -1.013 -1.336 0.00 0.00 +0.103 C BRANCH 22 24 ATOM 23 C LIG 1 2.067 -1.064 -3.554 0.00 0.00 +0.012 C ATOM 24 C LIG 1 0.811 -0.489 -2.841 0.00 0.00 -0.018 C ATOM 25 C LIG 1 0.887 1.042 -2.958 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -0.402 -0.983 -3.660 0.00 0.00 +0.012 C ENDBRANCH 22 24 BRANCH 22 27 ATOM 27 C LIG 1 1.945 -0.490 -0.467 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 2.528 -1.734 0.695 0.00 0.00 -0.024 S ATOM 29 O LIG 1 1.478 -1.990 1.670 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 3.059 -2.835 -0.088 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 3.944 -0.982 1.585 0.00 0.00 +0.080 C ATOM 32 C LIG 1 3.495 0.258 2.364 0.00 0.00 +0.035 C ATOM 33 C LIG 1 5.058 -0.602 0.600 0.00 0.00 +0.035 C ATOM 34 C LIG 1 4.486 -2.027 2.576 0.00 0.00 +0.035 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 35 ATOM 35 C LIG 1 -2.856 -2.967 1.075 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 C LIG 1 -1.679 -2.712 1.970 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -1.606 -1.815 2.794 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -0.651 -3.535 1.717 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 0.165 -3.089 2.063 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10