REMARK Name = BDB026760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.012 1.605 0.099 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -0.820 0.364 0.042 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.078 -0.734 -0.776 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.181 -1.015 -0.152 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 2.026 0.133 -0.113 0.00 0.00 +0.209 C ATOM 6 C LIG 1 1.368 1.545 -0.095 0.00 0.00 +0.246 C ATOM 7 O LIG 1 2.046 2.564 -0.236 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.259 -0.088 1.436 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.390 -0.080 2.540 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.824 -0.514 3.796 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.131 -0.964 3.962 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.663 -1.498 5.508 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.009 -0.984 2.883 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.575 -0.549 1.628 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -0.877 -2.010 -0.972 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -1.869 -2.059 -1.966 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.636 -3.213 -2.149 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.417 -4.325 -1.341 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.365 -5.743 -1.564 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.437 -4.296 -0.352 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.670 -3.143 -0.169 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.674 2.930 -0.040 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -0.958 3.151 -1.530 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -1.286 2.296 -2.342 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.818 4.436 -1.913 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -0.985 4.431 -2.879 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -1.936 3.082 0.826 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -3.608 4.790 -0.066 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -2.475 4.515 0.914 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 3.036 0.056 -1.277 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 C LIG 1 4.075 -1.026 -1.074 0.00 0.00 -0.042 A ATOM 32 C LIG 1 3.791 -2.359 -1.398 0.00 0.00 +0.042 A ATOM 33 C LIG 1 4.751 -3.344 -1.192 0.00 0.00 +0.124 A ATOM 34 F LIG 1 4.469 -4.616 -1.504 0.00 0.00 -0.205 F ATOM 35 C LIG 1 5.998 -3.030 -0.665 0.00 0.00 +0.038 A ATOM 36 C LIG 1 6.290 -1.708 -0.335 0.00 0.00 +0.003 A ATOM 37 C LIG 1 5.333 -0.710 -0.537 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9