REMARK Name = BDB041812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.240 -1.680 0.554 0.00 0.00 -0.254 N ATOM 2 C LIG 1 1.974 -2.266 0.402 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.900 -1.684 -0.257 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.203 -2.529 0.040 0.00 0.00 +0.066 A ATOM 5 N LIG 1 0.167 -3.538 0.838 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.627 -2.439 -0.375 0.00 0.00 +0.068 C ATOM 7 C LIG 1 1.099 -0.433 -1.055 0.00 0.00 +0.083 C ATOM 8 C LIG 1 2.205 0.411 -0.398 0.00 0.00 +0.172 C ATOM 9 N LIG 1 1.525 -3.526 0.792 0.00 0.00 -0.218 N ATOM 10 C LIG 1 3.458 -0.441 -0.076 0.00 0.00 +0.242 C ATOM 11 O LIG 1 4.595 0.006 -0.270 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.227 0.291 -1.202 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.836 0.973 -0.134 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -2.048 1.659 -0.305 0.00 0.00 -0.030 A ATOM 15 C LIG 1 -2.666 1.650 -1.562 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -2.077 0.980 -2.632 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -0.866 0.309 -2.455 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 C LIG 1 -2.694 2.376 0.853 0.00 0.00 +0.139 C BRANCH 18 19 ATOM 19 N LIG 1 -3.806 1.607 1.365 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -3.610 0.669 1.683 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -5.107 1.984 1.156 0.00 0.00 +0.241 C ATOM 22 O LIG 1 -5.453 3.026 0.610 0.00 0.00 -0.271 OA BRANCH 21 23 ATOM 23 C LIG 1 -6.117 1.006 1.612 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -7.521 1.111 1.121 0.00 0.00 +0.124 C ATOM 25 N LIG 1 -8.156 -0.145 1.579 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 -9.546 0.036 1.964 0.00 0.00 +0.105 C ATOM 27 C LIG 1 -7.320 -0.671 2.670 0.00 0.00 +0.112 C ATOM 28 C LIG 1 -6.001 0.001 2.490 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 C LIG 1 2.216 -4.763 0.921 0.00 0.00 +0.067 A ATOM 30 C LIG 1 3.408 -5.002 0.222 0.00 0.00 +0.028 A ATOM 31 C LIG 1 4.044 -6.242 0.329 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.484 -7.251 1.111 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.283 -7.030 1.783 0.00 0.00 +0.002 A ATOM 34 C LIG 1 1.641 -5.794 1.680 0.00 0.00 +0.028 A ENDBRANCH 9 29 BRANCH 8 35 ATOM 35 N LIG 1 2.623 1.545 -1.231 0.00 0.00 -0.299 N ATOM 36 H LIG 1 3.293 1.349 -1.962 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 2.414 2.845 -0.824 0.00 0.00 +0.245 C ATOM 38 O LIG 1 1.709 3.156 0.129 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 3.088 3.898 -1.629 0.00 0.00 +0.037 A ATOM 40 C LIG 1 4.369 3.709 -2.168 0.00 0.00 +0.025 A ATOM 41 C LIG 1 4.975 4.723 -2.931 0.00 0.00 +0.056 A ATOM 42 C LIG 1 4.288 5.933 -3.124 0.00 0.00 +0.012 A ATOM 43 C LIG 1 3.022 6.129 -2.567 0.00 0.00 +0.001 A ATOM 44 C LIG 1 2.425 5.116 -1.817 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 6.359 4.527 -3.498 0.00 0.00 +0.417 C ATOM 46 F LIG 1 6.598 5.285 -4.604 0.00 0.00 -0.166 F ATOM 47 F LIG 1 6.595 3.238 -3.876 0.00 0.00 -0.166 F ATOM 48 F LIG 1 7.337 4.843 -2.606 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 8 35 BRANCH 1 50 ATOM 49 C LIG 1 4.463 -1.288 2.674 0.00 0.00 +0.025 C ATOM 50 C LIG 1 4.312 -2.159 1.430 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 9