REMARK Name = BDB009829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.936 4.076 1.434 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.038 2.828 0.529 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.226 1.991 0.746 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.323 2.552 0.792 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.114 0.610 0.847 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.108 -0.154 0.474 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.377 0.707 0.215 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.278 2.033 0.969 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.873 -1.093 -0.710 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.242 -2.446 -0.609 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.049 -3.321 -1.679 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.493 -2.852 -2.866 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.247 -3.932 -4.181 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.132 -1.514 -2.991 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.325 -0.637 -1.921 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.662 -0.041 0.562 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.542 -0.415 -0.467 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.713 -1.118 -0.176 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.773 -1.577 -1.451 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.026 -1.456 1.137 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.162 -1.090 2.168 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.988 -0.388 1.883 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.332 -0.110 1.343 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 0.963 -1.278 2.233 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.269 -1.046 3.557 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.697 -1.505 3.535 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.266 -0.501 0.200 0.00 0.00 +0.194 C BRANCH 27 28 ATOM 28 S LIG 1 3.884 -0.962 0.778 0.00 0.00 -0.001 S ATOM 29 O LIG 1 3.833 -2.321 1.285 0.00 0.00 -0.169 OA ATOM 30 O LIG 1 4.431 0.112 1.585 0.00 0.00 -0.169 OA BRANCH 28 31 ATOM 31 C LIG 1 4.823 -1.015 -0.735 0.00 0.00 +0.088 A ATOM 32 C LIG 1 4.818 -2.183 -1.504 0.00 0.00 +0.027 A ATOM 33 C LIG 1 5.548 -2.222 -2.691 0.00 0.00 +0.002 A ATOM 34 C LIG 1 6.281 -1.105 -3.098 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.293 0.053 -2.317 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.565 0.102 -1.129 0.00 0.00 +0.027 A ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 37 ATOM 37 C LIG 1 -1.024 3.266 -0.949 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -2.258 4.013 -1.379 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.287 3.459 -1.732 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.135 5.355 -1.325 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -1.266 5.677 -1.019 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10