REMARK Name = BDB008688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.516 -0.979 -0.411 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.288 -0.406 -0.705 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.689 -1.349 -0.458 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.022 -2.460 -0.033 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.531 -3.638 0.284 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.859 -3.639 0.119 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.634 -2.603 -0.281 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.078 -1.411 -0.559 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.362 -2.216 0.016 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.438 0.267 0.567 0.00 0.00 +0.134 A ATOM 11 C LIG 1 -2.808 -0.310 -0.542 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -3.448 -0.259 -1.789 0.00 0.00 +0.019 A ATOM 13 C LIG 1 -4.682 0.396 -1.944 0.00 0.00 -0.044 A ATOM 14 C LIG 1 -5.268 1.002 -0.822 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -4.650 0.939 0.427 0.00 0.00 +0.047 A BRANCH 13 16 ATOM 16 C LIG 1 -5.345 0.441 -3.311 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -6.746 -0.175 -3.288 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -5.384 1.869 -3.859 0.00 0.00 +0.012 C ENDBRANCH 13 16 BRANCH 10 19 ATOM 19 O LIG 1 -2.846 0.236 1.803 0.00 0.00 -0.465 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.281 -0.921 2.532 0.00 0.00 +0.394 C BRANCH 20 22 ATOM 21 C LIG 1 -4.812 -1.718 4.125 0.00 0.00 +0.198 C ATOM 22 O LIG 1 -4.377 -0.587 3.384 0.00 0.00 -0.347 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.551 -4.943 0.419 0.00 0.00 +0.375 C ATOM 24 O LIG 1 2.032 -5.977 0.808 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 3.890 -4.906 0.217 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 4.184 -5.811 0.446 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 6 23 BRANCH 8 27 ATOM 27 N LIG 1 2.853 -0.332 -0.948 0.00 0.00 -0.324 N ATOM 28 H LIG 1 2.450 0.539 -0.625 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 4.317 -0.308 -0.798 0.00 0.00 +0.072 C ATOM 30 C LIG 1 5.023 -1.383 -1.616 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 4.763 -0.202 0.671 0.00 0.00 +0.009 C ATOM 32 C LIG 1 5.074 -1.443 1.556 0.00 0.00 +0.005 C ATOM 33 C LIG 1 6.571 -1.212 1.297 0.00 0.00 +0.001 C ATOM 34 C LIG 1 6.235 0.237 0.911 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 -0.098 0.918 -1.287 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 0.479 1.943 -0.335 0.00 0.00 -0.028 A ATOM 37 C LIG 1 1.288 2.966 -0.856 0.00 0.00 +0.006 A ATOM 38 C LIG 1 1.832 3.946 -0.022 0.00 0.00 +0.013 A ATOM 39 C LIG 1 1.572 3.934 1.355 0.00 0.00 +0.055 A ATOM 40 C LIG 1 0.743 2.930 1.874 0.00 0.00 +0.013 A ATOM 41 C LIG 1 0.200 1.950 1.038 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 2.147 5.008 2.246 0.00 0.00 +0.417 C ATOM 43 F LIG 1 2.073 4.713 3.573 0.00 0.00 -0.166 F ATOM 44 F LIG 1 1.517 6.204 2.090 0.00 0.00 -0.166 F ATOM 45 F LIG 1 3.465 5.245 1.992 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 13