REMARK Name = BDB009862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.475 1.517 -1.966 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.054 0.999 -1.687 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.924 1.531 -2.213 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 0.071 -0.146 -0.883 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.846 -0.346 0.274 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -2.266 0.267 0.111 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -2.186 1.619 -0.600 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.986 -1.821 0.660 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.653 -2.240 1.959 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.793 -3.578 2.334 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.270 -4.508 1.416 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.447 -6.156 1.877 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.606 -4.113 0.123 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.465 -2.775 -0.253 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -3.011 0.399 1.438 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.559 1.246 2.464 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.258 1.331 3.669 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -2.687 2.376 4.912 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.410 0.578 3.875 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.867 -0.269 2.868 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.173 -0.358 1.659 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -1.023 3.096 -4.021 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -1.407 2.966 -2.549 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.451 -0.704 -0.728 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 1.918 -1.270 -2.062 0.00 0.00 +0.011 C ATOM 26 C LIG 1 2.887 -2.427 -2.103 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.462 -2.628 -2.536 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.460 0.318 -0.174 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 3.189 -0.269 1.346 0.00 0.00 -0.024 S ATOM 30 O LIG 1 3.897 -1.501 1.053 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 2.134 -0.260 2.345 0.00 0.00 -0.174 OA BRANCH 29 32 ATOM 32 C LIG 1 4.430 0.989 1.831 0.00 0.00 +0.080 C ATOM 33 C LIG 1 3.766 2.362 1.996 0.00 0.00 +0.035 C ATOM 34 C LIG 1 5.548 1.072 0.783 0.00 0.00 +0.035 C ATOM 35 C LIG 1 5.036 0.557 3.178 0.00 0.00 +0.035 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 36 ATOM 36 C LIG 1 -2.128 0.510 -2.944 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.596 0.734 -3.193 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.203 1.789 -3.160 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.234 -0.411 -3.507 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.157 -0.130 -3.683 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 11