REMARK Name = BDB009940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.857 -1.590 -0.606 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.633 -1.121 -1.078 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.365 -1.148 -2.438 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.885 -0.687 -2.716 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.410 -0.344 -1.557 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -1.225 -1.578 -3.371 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.394 -1.966 -2.849 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.490 -0.531 -0.534 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.736 -1.989 -1.541 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.748 0.224 -1.397 0.00 0.00 +0.019 A ATOM 11 C LIG 1 3.729 -0.433 -0.639 0.00 0.00 +0.034 A ATOM 12 C LIG 1 5.010 0.113 -0.441 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.271 1.356 -1.038 0.00 0.00 +0.023 A ATOM 14 C LIG 1 4.314 2.007 -1.824 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.058 1.438 -2.010 0.00 0.00 +0.011 A BRANCH 12 16 ATOM 16 N LIG 1 5.943 -0.576 0.356 0.00 0.00 -0.336 N ATOM 17 C LIG 1 7.121 0.159 0.817 0.00 0.00 +0.129 C ATOM 18 C LIG 1 6.242 -1.929 -0.134 0.00 0.00 +0.129 C ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.173 -1.658 0.744 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -1.397 -2.052 1.266 0.00 0.00 +0.148 HD BRANCH 19 22 ATOM 21 C LIG 1 -3.578 -3.706 0.894 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.455 -2.215 1.212 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -4.689 -1.434 0.731 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -5.990 -1.625 1.562 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -5.627 -0.347 2.337 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -4.762 0.066 1.134 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 27 ATOM 27 C LIG 1 -3.456 -2.450 -3.802 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -4.568 -2.860 -3.507 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -3.080 -2.401 -5.101 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -3.859 -2.737 -5.589 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 0.664 -0.068 0.837 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.463 1.423 0.965 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.806 1.993 0.790 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.988 3.373 0.905 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.096 4.214 1.192 0.00 0.00 +0.055 A ATOM 36 C LIG 1 1.362 3.643 1.381 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.544 2.262 1.269 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.102 5.703 1.335 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.356 6.069 2.622 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.142 6.181 0.598 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.988 6.426 0.951 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 10