REMARK Name = BDB047750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.965 -1.399 1.284 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.666 -1.848 0.153 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.119 -1.641 -1.117 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.110 -1.018 -1.299 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.829 -0.591 -0.176 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.073 0.017 -0.445 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.526 0.182 -1.700 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.739 -0.248 -2.688 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.556 -0.854 -2.547 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.274 -0.779 1.116 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.024 -0.953 3.630 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.560 -1.625 2.499 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.884 0.422 0.644 0.00 0.00 -0.278 N ATOM 14 H LIG 1 3.067 -0.363 1.255 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.902 1.308 0.531 0.00 0.00 +0.164 A ATOM 16 S LIG 1 5.289 1.123 1.547 0.00 0.00 -0.055 S ATOM 17 C LIG 1 6.000 2.515 0.845 0.00 0.00 +0.028 A ATOM 18 C LIG 1 5.127 3.050 -0.078 0.00 0.00 +0.125 A ATOM 19 N LIG 1 3.940 2.371 -0.243 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 7.350 2.991 1.250 0.00 0.00 +0.148 C BRANCH 20 21 ATOM 21 N LIG 1 8.343 2.225 0.529 0.00 0.00 -0.307 N ATOM 22 H LIG 1 8.254 2.184 -0.476 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 9.156 1.318 1.173 0.00 0.00 +0.244 C ATOM 24 O LIG 1 9.160 1.149 2.386 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 10.041 0.492 0.307 0.00 0.00 +0.039 A ATOM 26 C LIG 1 10.413 -0.777 0.763 0.00 0.00 +0.051 A ATOM 27 C LIG 1 11.238 -1.571 -0.022 0.00 0.00 +0.124 A ATOM 28 F LIG 1 11.587 -2.790 0.410 0.00 0.00 -0.205 F ATOM 29 C LIG 1 11.710 -1.122 -1.252 0.00 0.00 +0.038 A ATOM 30 C LIG 1 11.357 0.148 -1.704 0.00 0.00 +0.004 A ATOM 31 C LIG 1 10.526 0.959 -0.925 0.00 0.00 +0.013 A ENDBRANCH 23 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -2.868 -2.458 0.401 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.664 -2.932 -0.681 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -4.540 -1.833 -1.286 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -5.441 -1.176 -0.230 0.00 0.00 +0.087 C BRANCH 35 36 ATOM 36 N LIG 1 -6.301 -0.120 -0.791 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -6.949 0.677 0.265 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -8.354 0.193 0.619 0.00 0.00 +0.021 C ATOM 39 C LIG 1 -9.300 0.221 -0.596 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -8.508 0.225 -1.915 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -7.250 -0.634 -1.791 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 -10.287 1.392 -0.539 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 O LIG 1 -9.598 2.632 -0.467 0.00 0.00 -0.395 OA ATOM 44 H LIG 1 -10.270 3.334 -0.461 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 13