REMARK Name = BDB044980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.124 0.288 -0.886 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.375 0.221 -0.077 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.645 -0.153 -0.899 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.441 0.211 -2.370 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.238 -0.548 -2.970 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.906 0.132 -4.314 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.012 -0.444 -2.059 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.039 -0.992 -2.401 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.276 -0.725 1.122 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.644 -0.268 2.399 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.569 -1.111 3.510 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.135 -2.425 3.354 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.024 -3.458 4.723 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.784 -2.904 2.095 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.860 -2.061 0.984 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.910 0.472 -0.321 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.166 1.851 -0.406 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.324 2.391 0.156 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.613 4.084 0.046 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.241 1.575 0.811 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.998 0.206 0.906 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.841 -0.341 0.346 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.155 0.898 -0.332 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 1.057 2.471 -0.122 0.00 0.00 -0.018 C ATOM 25 C LIG 1 2.436 3.139 -0.364 0.00 0.00 +0.012 C ATOM 26 C LIG 1 0.117 3.118 -1.170 0.00 0.00 +0.012 C ATOM 27 C LIG 1 0.591 2.879 1.286 0.00 0.00 +0.012 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 1.721 0.037 0.810 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 3.462 0.223 1.143 0.00 0.00 +0.034 S ATOM 30 O LIG 1 3.627 1.235 2.168 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 4.146 0.321 -0.127 0.00 0.00 -0.158 OA BRANCH 29 33 ATOM 32 C LIG 1 3.174 -1.499 3.198 0.00 0.00 +0.131 C ATOM 33 N LIG 1 3.821 -1.294 1.873 0.00 0.00 -0.181 NA BRANCH 33 34 ATOM 34 C LIG 1 5.244 -1.739 1.919 0.00 0.00 +0.079 C ATOM 35 C LIG 1 6.110 -1.879 0.701 0.00 0.00 +0.022 C ATOM 36 C LIG 1 6.442 -0.852 1.750 0.00 0.00 +0.022 C ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -1.548 -2.053 -3.140 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -0.822 -2.775 -4.255 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -1.413 -3.336 -5.168 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 0.519 -2.809 -4.147 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 0.912 -2.258 -3.426 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11