REMARK Name = BDB023546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.266 0.363 1.028 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -3.833 1.349 0.103 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.852 2.032 -0.593 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.970 2.983 -1.340 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.563 1.442 -0.224 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.295 1.760 -0.686 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.821 1.069 -0.163 0.00 0.00 -0.013 A ATOM 8 C LIG 1 0.580 0.101 0.840 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.716 -0.187 1.287 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.890 -1.101 2.248 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.790 0.483 0.751 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.740 -1.069 0.726 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.889 -1.527 -0.599 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.316 -2.831 -0.869 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.586 -3.702 0.181 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.123 -5.301 -0.150 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.424 -3.285 1.498 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.998 -1.981 1.768 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -3.029 1.857 2.941 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -3.654 0.721 2.361 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 2.226 1.421 -0.686 0.00 0.00 +0.091 C ATOM 22 C LIG 1 2.293 1.186 -2.208 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 3.429 0.738 0.058 0.00 0.00 +0.028 C ATOM 24 C LIG 1 4.767 1.490 -0.152 0.00 0.00 +0.025 C ATOM 25 C LIG 1 5.967 0.654 0.282 0.00 0.00 +0.108 C ATOM 26 N LIG 1 6.042 -0.619 -0.433 0.00 0.00 -0.294 N ATOM 27 C LIG 1 7.247 -1.303 -0.703 0.00 0.00 +0.302 C ATOM 28 O LIG 1 7.252 -2.197 -1.556 0.00 0.00 -0.265 OA ATOM 29 C LIG 1 4.822 -1.093 -1.078 0.00 0.00 +0.108 C ATOM 30 C LIG 1 3.587 -0.771 -0.243 0.00 0.00 +0.025 C BRANCH 27 31 ATOM 31 C LIG 1 8.457 -0.944 0.044 0.00 0.00 +0.284 A ATOM 32 O LIG 1 8.374 -0.352 1.285 0.00 0.00 -0.440 OA ATOM 33 C LIG 1 9.669 -0.219 1.683 0.00 0.00 +0.217 A ATOM 34 C LIG 1 10.472 -0.730 0.698 0.00 0.00 +0.153 A ATOM 35 N LIG 1 9.701 -1.194 -0.336 0.00 0.00 -0.214 NA ENDBRANCH 27 31 ENDBRANCH 21 23 BRANCH 21 36 ATOM 36 O LIG 1 2.377 2.837 -0.485 0.00 0.00 -0.384 OA ATOM 37 H LIG 1 1.967 3.066 0.366 0.00 0.00 +0.211 HD ENDBRANCH 21 36 ENDBRANCH 7 21 BRANCH 2 38 ATOM 38 C LIG 1 -5.202 1.848 0.180 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 -6.280 0.790 0.127 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -6.640 0.329 -1.099 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 -7.568 -0.659 -1.145 0.00 0.00 +0.131 A ATOM 42 C LIG 1 -8.162 -1.212 -0.023 0.00 0.00 +0.059 A ATOM 43 CL LIG 1 -9.318 -2.471 -0.164 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -7.796 -0.723 1.224 0.00 0.00 +0.023 A ATOM 45 C LIG 1 -6.844 0.293 1.303 0.00 0.00 +0.026 A ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 8