REMARK Name = BDB009793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.954 0.350 1.156 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.740 -0.100 -0.235 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.957 -0.943 -0.762 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.147 -0.913 0.208 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.418 0.504 0.741 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -4.547 0.409 1.793 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -2.160 0.995 1.476 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -2.231 1.897 2.310 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.368 1.029 -1.217 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.272 2.380 -0.841 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.055 3.369 -1.775 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.306 3.021 -3.098 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.726 4.235 -4.240 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.234 1.691 -3.496 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.094 0.704 -2.562 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.592 -2.386 -1.098 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.907 -2.906 -2.364 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.580 -4.224 -2.688 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.964 -4.837 -4.249 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.945 -5.044 -1.760 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.637 -4.545 -0.495 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.962 -3.227 -0.166 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.192 0.557 2.097 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 -0.266 0.139 3.508 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -1.118 -1.097 3.735 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.268 -1.047 4.294 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.551 -0.130 1.771 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 2.359 0.533 0.673 0.00 0.00 -0.203 N BRANCH 28 29 ATOM 29 C LIG 1 3.130 -0.414 -0.130 0.00 0.00 +0.086 A ATOM 30 C LIG 1 3.884 -1.459 0.428 0.00 0.00 +0.146 A ATOM 31 F LIG 1 3.863 -1.687 1.750 0.00 0.00 -0.203 F ATOM 32 C LIG 1 4.651 -2.303 -0.371 0.00 0.00 +0.040 A ATOM 33 C LIG 1 4.687 -2.103 -1.750 0.00 0.00 +0.003 A ATOM 34 C LIG 1 3.961 -1.057 -2.319 0.00 0.00 +0.002 A ATOM 35 C LIG 1 3.195 -0.212 -1.511 0.00 0.00 +0.027 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 S LIG 1 3.349 1.820 1.304 0.00 0.00 +0.045 S ATOM 37 O LIG 1 2.505 2.634 2.154 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 4.581 1.258 1.815 0.00 0.00 -0.155 OA BRANCH 36 40 ATOM 39 C LIG 1 4.403 4.086 0.192 0.00 0.00 +0.030 C ATOM 40 C LIG 1 3.716 2.781 -0.163 0.00 0.00 +0.185 C ENDBRANCH 36 40 ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 41 ATOM 41 C LIG 1 -3.797 1.542 -0.330 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 -5.061 1.221 -1.075 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -6.179 1.633 -0.819 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -4.856 0.387 -2.110 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -5.743 0.287 -2.519 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12