REMARK Name = BDB041676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.115 -1.009 0.936 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.601 -0.021 -0.139 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.992 -0.356 -0.750 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.671 0.552 -1.249 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.356 -1.713 -0.891 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.562 -2.674 -0.248 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.695 -4.064 -0.194 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.498 -4.634 0.131 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.820 -3.641 0.707 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.444 -2.396 0.516 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.714 -1.040 0.448 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.339 -1.126 0.179 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.617 -0.932 1.194 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.163 -0.628 2.488 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.201 -0.528 2.762 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.135 -0.731 1.748 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.720 -1.236 -0.654 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.928 0.088 -2.310 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.180 0.033 -1.160 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.283 0.791 -0.498 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.085 -0.846 -3.085 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.870 2.526 -2.513 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.603 1.399 -2.519 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.079 1.340 -2.815 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.887 0.888 -1.661 0.00 0.00 -0.301 NA ATOM 26 C LIG 1 8.227 0.505 -2.121 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 6.949 1.906 -0.596 0.00 0.00 +0.092 C BRANCH 27 28 ATOM 28 C LIG 1 7.366 1.288 0.736 0.00 0.00 +0.054 C ATOM 29 C LIG 1 7.061 2.158 1.964 0.00 0.00 +0.166 C ATOM 30 O LIG 1 5.933 1.323 2.325 0.00 0.00 -0.379 OA ATOM 31 C LIG 1 6.356 0.320 1.367 0.00 0.00 +0.166 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.853 -4.888 -0.216 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.725 -6.243 -0.551 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.845 -7.076 -0.538 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.089 -6.569 -0.164 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.214 -5.231 0.208 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -6.098 -4.391 0.194 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.540 1.400 0.240 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -2.478 2.044 -0.539 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.183 1.878 1.363 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -3.754 1.167 2.180 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.184 3.357 1.526 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -2.126 4.147 1.053 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -2.148 5.542 1.221 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -3.235 6.129 1.889 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -4.281 5.342 2.374 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.254 3.959 2.196 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -1.002 6.391 0.726 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -0.014 6.521 1.653 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -0.406 5.876 -0.386 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -1.377 7.657 0.392 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.348 -1.998 -1.932 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -4.724 -1.976 -3.324 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 13