REMARK Name = BDB041736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.723 0.273 -1.155 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.851 0.641 -0.174 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.804 -0.526 0.212 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.949 -0.271 0.613 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.280 -1.834 0.273 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.014 -2.059 -0.281 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.294 -3.248 -0.424 0.00 0.00 -0.218 N ATOM 8 N LIG 1 1.034 -2.972 -0.581 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 1.044 -1.704 -0.995 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.213 -1.089 -0.849 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.291 2.336 0.091 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.185 1.472 0.074 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.457 1.233 -1.106 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.846 1.908 -2.273 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.938 2.776 -2.265 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.662 2.984 -1.092 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.084 2.523 1.361 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.398 0.378 2.521 0.00 0.00 +0.240 C ATOM 19 N LIG 1 3.856 1.341 1.664 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.606 1.097 1.019 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.398 0.479 3.222 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.576 -1.991 2.132 0.00 0.00 +0.018 C ATOM 23 C LIG 1 4.209 -0.867 2.506 0.00 0.00 +0.018 C BRANCH 23 24 ATOM 24 C LIG 1 5.623 -0.803 2.998 0.00 0.00 +0.160 C BRANCH 24 25 ATOM 25 C LIG 1 6.584 -0.315 1.929 0.00 0.00 +0.311 C ATOM 26 O LIG 1 6.271 0.258 0.892 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 7.866 -0.578 2.316 0.00 0.00 -0.468 OA ATOM 28 C LIG 1 8.858 -0.149 1.382 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 C LIG 1 -0.741 -4.581 -0.638 0.00 0.00 +0.067 A ATOM 30 C LIG 1 0.137 -5.647 -0.394 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -0.272 -6.960 -0.637 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.545 -7.212 -1.147 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.408 -6.153 -1.427 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.006 -4.838 -1.184 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -2.638 1.828 -0.550 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -3.061 2.321 0.227 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -3.317 1.892 -1.749 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -3.225 1.048 -2.631 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.232 3.053 -1.917 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -3.966 4.292 -1.319 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -4.840 5.377 -1.510 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -5.988 5.196 -2.297 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -6.247 3.964 -2.902 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -5.368 2.898 -2.719 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -4.555 6.706 -0.854 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -5.190 7.752 -1.451 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.939 6.729 0.452 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -3.230 7.022 -0.859 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -2.994 -2.768 1.148 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -2.723 -2.482 2.621 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 12