REMARK Name = BDB036048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.484 0.146 1.871 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.150 1.352 1.146 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.604 0.863 0.901 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -2.356 1.673 -0.106 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.313 2.446 0.535 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -4.075 3.355 -0.165 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.891 3.416 -1.547 0.00 0.00 +0.145 A ATOM 8 N LIG 1 -2.971 2.633 -2.200 0.00 0.00 -0.251 NA ATOM 9 N LIG 1 -3.345 2.270 1.945 0.00 0.00 -0.343 N ATOM 10 H LIG 1 -2.901 3.082 2.379 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -2.212 1.790 -1.467 0.00 0.00 +0.117 A ATOM 12 C LIG 1 -2.543 1.038 2.130 0.00 0.00 +0.115 C ATOM 13 C LIG 1 -1.331 -0.605 0.493 0.00 0.00 +0.068 C ATOM 14 N LIG 1 -0.283 -1.064 1.427 0.00 0.00 -0.301 NA ATOM 15 H LIG 1 -0.697 -1.512 2.246 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 0.028 2.720 1.786 0.00 0.00 -0.005 A ATOM 17 C LIG 1 0.129 3.848 0.952 0.00 0.00 +0.145 A ATOM 18 F LIG 1 0.092 3.678 -0.379 0.00 0.00 -0.204 F ATOM 19 C LIG 1 0.270 5.135 1.475 0.00 0.00 +0.076 A ATOM 20 CL LIG 1 0.378 6.500 0.432 0.00 0.00 -0.081 Cl ATOM 21 C LIG 1 0.320 5.321 2.852 0.00 0.00 +0.023 A ATOM 22 C LIG 1 0.233 4.218 3.699 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.091 2.929 3.172 0.00 0.00 +0.007 A ENDBRANCH 2 16 BRANCH 1 26 ATOM 24 N LIG 1 2.200 -0.914 0.514 0.00 0.00 -0.281 N ATOM 25 H LIG 1 1.385 -1.475 0.260 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.976 0.013 1.507 0.00 0.00 +0.235 C ATOM 27 O LIG 1 2.817 0.724 2.051 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 3.337 -2.295 -1.091 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.399 -1.261 -0.133 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.619 -0.634 0.131 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.776 -1.025 -0.549 0.00 0.00 +0.015 A ATOM 32 C LIG 1 5.715 -2.042 -1.508 0.00 0.00 +0.040 A ATOM 33 C LIG 1 4.496 -2.681 -1.771 0.00 0.00 +0.060 A BRANCH 32 34 ATOM 34 C LIG 1 6.919 -2.497 -2.253 0.00 0.00 +0.242 C ATOM 35 O LIG 1 6.965 -3.603 -2.777 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 7.963 -1.622 -2.366 0.00 0.00 -0.325 N ATOM 37 H LIG 1 7.861 -0.633 -2.193 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 8.717 -1.910 -2.977 0.00 0.00 +0.145 HD ENDBRANCH 32 34 BRANCH 28 40 ATOM 39 C LIG 1 2.011 -3.970 -2.158 0.00 0.00 +0.277 C ATOM 40 O LIG 1 2.092 -2.849 -1.286 0.00 0.00 -0.493 OA ENDBRANCH 28 40 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 7 41 ATOM 41 C LIG 1 -4.743 4.394 -2.345 0.00 0.00 +0.434 C ATOM 42 F LIG 1 -4.544 4.351 -3.692 0.00 0.00 -0.164 F ATOM 43 F LIG 1 -4.528 5.693 -1.980 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -6.082 4.186 -2.164 0.00 0.00 -0.164 F ENDBRANCH 7 41 BRANCH 13 45 ATOM 45 C LIG 1 -2.550 -1.549 0.451 0.00 0.00 +0.025 C BRANCH 45 46 ATOM 46 C LIG 1 -2.389 -2.900 -0.310 0.00 0.00 -0.036 C ATOM 47 C LIG 1 -2.044 -2.668 -1.792 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -1.318 -3.803 0.321 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -3.741 -3.641 -0.241 0.00 0.00 +0.010 C ENDBRANCH 45 46 ENDBRANCH 13 45 TORSDOF 8