REMARK Name = BDB009831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 -2.331 -2.127 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.488 -2.245 -0.773 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.410 -1.937 0.283 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.250 -2.870 0.750 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.122 -0.605 0.583 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.921 0.473 -0.062 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.425 0.068 -0.083 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.625 -1.212 -0.901 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.730 1.861 0.552 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.295 2.211 1.790 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.118 3.492 2.321 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.373 4.435 1.620 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.152 6.010 2.277 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.196 4.111 0.392 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.015 2.832 -0.140 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.396 1.128 -0.600 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.164 1.825 -1.797 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.072 2.790 -2.238 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.767 3.640 -3.703 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.222 3.068 -1.504 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.470 2.373 -0.322 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.565 1.408 0.125 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.154 -0.296 1.294 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.121 -0.867 2.708 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.002 -0.270 3.783 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.512 -0.112 3.864 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.415 -0.792 0.567 0.00 0.00 +0.194 C BRANCH 27 28 ATOM 28 S LIG 1 2.908 0.332 -0.718 0.00 0.00 +0.000 S ATOM 29 O LIG 1 1.947 0.309 -1.803 0.00 0.00 -0.169 OA ATOM 30 O LIG 1 3.235 1.597 -0.081 0.00 0.00 -0.169 OA BRANCH 28 31 ATOM 31 C LIG 1 4.438 -0.337 -1.332 0.00 0.00 +0.106 A ATOM 32 C LIG 1 4.488 -1.511 -2.087 0.00 0.00 +0.066 A ATOM 33 CL LIG 1 3.113 -2.468 -2.491 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 5.727 -1.976 -2.549 0.00 0.00 +0.022 A ATOM 35 C LIG 1 6.901 -1.276 -2.270 0.00 0.00 +0.002 A ATOM 36 C LIG 1 6.848 -0.102 -1.526 0.00 0.00 +0.002 A ATOM 37 C LIG 1 5.621 0.371 -1.060 0.00 0.00 +0.028 A ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 38 ATOM 38 C LIG 1 -2.076 -3.653 -0.487 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -2.664 -3.774 0.898 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -2.957 -2.866 1.658 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.905 -5.056 1.234 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -3.260 -5.004 2.145 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10