REMARK Name = BDB017971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.172 0.105 0.907 0.00 0.00 -0.012 A ATOM 2 C LIG 1 0.162 -0.823 1.237 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.156 -0.507 0.950 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.367 -1.294 1.199 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -3.434 -0.561 0.718 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -3.025 0.733 0.170 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -2.378 -2.381 1.742 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.530 0.683 0.338 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.558 1.594 -0.003 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.879 2.741 -0.611 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.784 1.310 0.271 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.619 1.903 0.979 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.077 3.068 0.333 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.595 4.143 1.062 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.657 4.073 2.450 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.294 5.395 3.346 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.201 2.940 3.116 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.682 1.865 2.388 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -3.472 0.823 -1.184 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -2.796 0.024 -2.145 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 2.648 -0.241 1.190 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 3.163 -1.239 0.089 0.00 0.00 +0.028 C ATOM 23 C LIG 1 4.517 -1.914 0.402 0.00 0.00 +0.022 C ATOM 24 C LIG 1 5.761 -1.184 -0.119 0.00 0.00 +0.085 C ATOM 25 N LIG 1 5.534 -0.378 -1.327 0.00 0.00 -0.292 NA ATOM 26 C LIG 1 4.428 -0.900 -2.125 0.00 0.00 +0.085 C ATOM 27 C LIG 1 3.134 -0.669 -1.347 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 C LIG 1 6.763 -0.246 -2.137 0.00 0.00 +0.205 C BRANCH 28 29 ATOM 29 C LIG 1 7.849 0.505 -1.384 0.00 0.00 +0.319 C ATOM 30 O LIG 1 8.717 0.010 -0.680 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 O LIG 1 7.770 1.845 -1.526 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 8.482 2.184 -0.945 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 34 ATOM 33 C LIG 1 3.213 1.912 2.540 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.584 0.983 1.382 0.00 0.00 +0.036 C ENDBRANCH 21 34 BRANCH 21 35 ATOM 35 O LIG 1 2.682 -0.960 2.439 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 2.113 -0.487 3.070 0.00 0.00 +0.211 HD ENDBRANCH 21 35 ENDBRANCH 1 21 BRANCH 5 37 ATOM 37 C LIG 1 -4.814 -1.004 0.786 0.00 0.00 +0.146 C BRANCH 37 38 ATOM 38 C LIG 1 -5.246 -1.786 -0.432 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -6.051 -1.189 -1.413 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -6.436 -1.907 -2.548 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -6.017 -3.227 -2.707 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 -6.486 -4.109 -4.107 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 -5.218 -3.834 -1.742 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -4.833 -3.115 -0.608 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11