REMARK Name = BDB009740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.097 -0.413 -0.696 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.084 0.431 -0.373 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.388 -0.349 -0.045 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.376 -1.716 -0.728 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.172 -2.553 -0.269 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.157 -3.853 -1.105 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.131 -1.799 -0.559 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.191 -2.425 -0.637 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.805 1.437 0.745 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.131 2.792 0.561 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.916 3.724 1.579 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.378 3.310 2.794 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.111 4.457 4.048 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.058 1.971 3.001 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.275 1.039 1.984 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.645 0.443 -0.396 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.457 0.942 0.636 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.601 1.683 0.341 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.580 2.288 1.621 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.956 1.940 -0.980 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.159 1.452 -2.014 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.011 0.710 -1.725 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.356 0.225 -1.212 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 2.316 1.846 -2.981 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.098 1.400 -2.183 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.339 0.562 -0.052 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 3.749 0.619 -0.472 0.00 0.00 -0.294 NA ATOM 28 C LIG 1 4.322 -0.743 -0.593 0.00 0.00 +0.129 C ATOM 29 C LIG 1 5.554 -0.264 0.216 0.00 0.00 +0.186 C ATOM 30 C LIG 1 4.629 0.883 0.691 0.00 0.00 +0.129 C BRANCH 29 31 ATOM 31 C LIG 1 5.936 -1.215 1.335 0.00 0.00 +0.421 C ATOM 32 F LIG 1 6.548 -2.309 0.818 0.00 0.00 -0.168 F ATOM 33 F LIG 1 6.798 -0.632 2.200 0.00 0.00 -0.168 F ATOM 34 F LIG 1 4.864 -1.637 2.045 0.00 0.00 -0.168 F ENDBRANCH 29 31 BRANCH 29 35 ATOM 35 O LIG 1 6.714 0.149 -0.582 0.00 0.00 -0.378 OA ATOM 36 H LIG 1 7.046 -0.673 -0.985 0.00 0.00 +0.211 HD ENDBRANCH 29 35 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -1.164 -2.905 1.232 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -2.430 -3.557 1.711 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -2.751 -4.722 1.558 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.251 -2.694 2.339 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -4.024 -3.241 2.594 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11