REMARK Name = BDB009791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.469 -0.861 -2.732 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.091 -1.324 -2.220 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.124 -0.131 -2.183 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.676 0.047 -3.105 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.201 0.750 -1.092 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.198 0.478 -0.020 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.166 -1.023 0.390 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.152 -1.979 -0.824 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.265 1.439 1.169 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.185 2.507 1.136 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.309 3.389 2.213 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.524 3.209 3.346 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.670 4.294 4.672 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.622 2.152 3.412 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.500 1.270 2.333 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.273 -1.440 1.354 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.628 -1.204 1.074 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.614 -1.596 1.981 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.269 -1.289 1.623 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.271 -2.234 3.170 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.930 -2.486 3.453 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.938 -2.095 2.551 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.888 1.761 -1.006 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 0.412 3.163 -0.706 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.571 3.854 -1.621 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.855 4.318 -1.579 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.082 1.330 -0.110 0.00 0.00 +0.137 C BRANCH 27 28 ATOM 28 N LIG 1 2.605 -0.015 -0.492 0.00 0.00 -0.119 NA BRANCH 28 29 ATOM 29 S LIG 1 3.152 -1.010 0.744 0.00 0.00 +0.039 S ATOM 30 O LIG 1 3.329 -2.347 0.222 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.277 -0.807 1.882 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.772 -0.381 1.282 0.00 0.00 +0.148 C ATOM 33 C LIG 1 5.970 -1.063 0.679 0.00 0.00 +0.029 C ATOM 34 C LIG 1 5.566 -1.369 2.096 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 3.502 0.052 -1.640 0.00 0.00 +0.435 C ATOM 36 F LIG 1 4.072 -1.138 -1.928 0.00 0.00 -0.189 F ATOM 37 F LIG 1 4.520 0.904 -1.351 0.00 0.00 -0.189 F ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 38 ATOM 38 C LIG 1 -0.520 -2.354 -3.239 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -1.344 -3.604 -3.377 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -1.337 -4.563 -2.625 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.165 -3.576 -4.443 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -2.625 -4.441 -4.412 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 12