REMARK Name = BDB017972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.129 0.866 0.922 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -0.707 1.027 -0.196 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.940 0.390 -0.198 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.999 0.447 -1.212 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -4.046 -0.322 -0.748 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -3.747 -0.967 0.532 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -2.917 1.075 -2.252 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.376 -0.428 0.839 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.558 -0.624 1.925 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.945 -1.397 2.946 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.318 0.017 1.972 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.711 -2.502 0.389 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.121 -3.124 -0.732 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.091 -4.516 -0.853 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.639 -5.310 0.149 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.609 -7.022 -0.004 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.212 -4.724 1.274 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.242 -3.332 1.396 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -4.758 -0.608 1.477 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -4.731 0.718 1.986 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 1.504 1.548 1.044 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 2.642 0.484 0.871 0.00 0.00 +0.028 C ATOM 23 C LIG 1 2.658 -0.198 -0.509 0.00 0.00 +0.022 C ATOM 24 C LIG 1 3.973 -0.952 -0.706 0.00 0.00 +0.085 C ATOM 25 N LIG 1 5.130 -0.045 -0.781 0.00 0.00 -0.302 NA ATOM 26 C LIG 1 4.969 1.168 0.031 0.00 0.00 +0.085 C ATOM 27 C LIG 1 4.055 0.998 1.244 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 C LIG 1 6.370 -0.781 -0.473 0.00 0.00 +0.095 C BRANCH 28 29 ATOM 29 C LIG 1 7.613 -0.105 -1.062 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 C LIG 1 8.863 -0.847 -0.636 0.00 0.00 +0.308 C ATOM 31 O LIG 1 8.888 -1.942 -0.095 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 9.968 -0.113 -0.957 0.00 0.00 -0.468 OA ATOM 33 C LIG 1 11.210 -0.713 -0.585 0.00 0.00 +0.280 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 35 ATOM 34 C LIG 1 0.803 3.978 0.420 0.00 0.00 +0.007 C ATOM 35 C LIG 1 1.715 2.784 0.127 0.00 0.00 +0.036 C ENDBRANCH 21 35 BRANCH 21 36 ATOM 36 O LIG 1 1.606 2.034 2.396 0.00 0.00 -0.384 OA ATOM 37 H LIG 1 0.749 2.430 2.633 0.00 0.00 +0.211 HD ENDBRANCH 21 36 ENDBRANCH 1 21 BRANCH 5 38 ATOM 38 C LIG 1 -5.295 -0.506 -1.468 0.00 0.00 +0.146 C BRANCH 38 39 ATOM 39 C LIG 1 -6.350 0.506 -1.087 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -7.415 0.143 -0.249 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -8.380 1.086 0.118 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -8.286 2.397 -0.352 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 -9.473 3.560 0.103 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 -7.235 2.773 -1.184 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -6.269 1.831 -1.550 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12