REMARK Name = BDB009840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.354 -2.386 0.455 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.311 -2.035 -0.629 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.328 -2.927 -1.188 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.123 -0.681 -0.958 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.036 0.329 -0.364 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.103 0.138 1.180 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.237 -1.344 1.601 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.905 1.787 -0.812 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.128 2.737 -0.132 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.074 4.068 -0.558 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.812 4.473 -1.665 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.742 6.109 -2.188 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.611 3.561 -2.345 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.661 2.231 -1.917 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.153 0.975 1.907 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.475 1.086 1.450 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.402 1.858 2.153 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.016 1.988 1.569 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.035 2.519 3.321 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.731 2.405 3.795 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.798 1.636 3.095 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -3.869 -3.033 0.752 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -2.786 -2.444 -0.150 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.063 -0.378 -1.805 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 0.692 0.362 -3.073 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -0.289 -0.236 -4.054 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.166 -0.155 -4.414 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.226 0.294 -1.071 0.00 0.00 +0.194 C BRANCH 28 29 ATOM 29 S LIG 1 3.089 -0.847 -0.010 0.00 0.00 +0.000 S ATOM 30 O LIG 1 3.648 -1.894 -0.846 0.00 0.00 -0.169 OA ATOM 31 O LIG 1 2.260 -1.180 1.132 0.00 0.00 -0.169 OA BRANCH 29 32 ATOM 32 C LIG 1 4.476 0.097 0.595 0.00 0.00 +0.106 A ATOM 33 C LIG 1 4.335 1.112 1.545 0.00 0.00 +0.066 A ATOM 34 CL LIG 1 2.832 1.611 2.226 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 5.473 1.802 1.984 0.00 0.00 +0.022 A ATOM 36 C LIG 1 6.738 1.482 1.489 0.00 0.00 +0.002 A ATOM 37 C LIG 1 6.878 0.465 0.550 0.00 0.00 +0.002 A ATOM 38 C LIG 1 5.753 -0.229 0.105 0.00 0.00 +0.028 A ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 C LIG 1 -0.934 -3.757 1.079 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -0.998 -4.962 0.167 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -1.819 -5.201 -0.701 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -0.047 -5.871 0.467 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -0.161 -6.559 -0.221 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 11