REMARK Name = BDB056644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.159 -0.529 -0.122 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.218 0.107 0.700 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.587 0.444 0.002 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.832 -0.544 -1.154 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.646 -0.720 -2.117 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.334 0.578 -2.894 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.359 -1.067 -1.380 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.533 -1.674 -1.975 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.484 -0.688 1.984 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.384 -0.052 3.234 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.641 -0.753 4.415 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.002 -2.096 4.358 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.317 -2.961 5.811 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.106 -2.745 3.131 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.849 -2.043 1.950 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.849 1.939 -0.266 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.473 2.911 0.684 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.741 4.270 0.486 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.241 5.418 1.667 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.418 4.699 -0.647 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.848 3.757 -1.575 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.581 2.397 -1.376 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.219 -0.601 0.486 0.00 0.00 +0.100 C BRANCH 23 25 ATOM 24 C LIG 1 2.000 -2.152 2.362 0.00 0.00 +0.009 C ATOM 25 C LIG 1 1.604 -2.071 0.879 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.701 -2.745 0.049 0.00 0.00 +0.009 C ENDBRANCH 23 25 BRANCH 23 27 ATOM 27 C LIG 1 2.218 0.170 -0.397 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 3.453 1.020 0.572 0.00 0.00 -0.027 S ATOM 29 O LIG 1 2.743 1.927 1.457 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.380 0.046 1.111 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.338 2.032 -0.630 0.00 0.00 +0.124 C ATOM 32 C LIG 1 5.043 1.185 -1.683 0.00 0.00 +0.031 C ATOM 33 C LIG 1 5.340 2.934 0.087 0.00 0.00 +0.031 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.977 -1.814 -3.171 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -1.800 -3.258 -2.768 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.601 -4.181 -3.542 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -1.970 -3.512 -1.461 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -1.804 -4.479 -1.405 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10