REMARK Name = BDB037540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.987 1.945 -1.002 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.684 0.692 -0.453 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.589 -0.128 0.193 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.819 -1.162 0.799 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.486 -0.969 0.535 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.046 0.173 0.247 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.254 1.690 0.093 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.507 -0.026 -0.449 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.331 2.365 -0.954 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.748 3.309 -1.638 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.322 -2.261 1.653 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -0.566 -3.417 1.802 0.00 0.00 -0.280 N ATOM 13 C LIG 1 0.735 -3.743 1.205 0.00 0.00 +0.179 C ATOM 14 C LIG 1 1.161 -5.011 1.960 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -0.162 -5.699 2.276 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -1.085 -4.531 2.582 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -2.416 -2.163 2.213 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 0.638 -4.006 -0.249 0.00 0.00 +0.085 C ATOM 19 N LIG 1 0.561 -4.234 -1.386 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.686 -0.712 -0.821 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -3.561 -0.470 -2.203 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.188 -1.306 -3.134 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -4.936 -2.390 -2.694 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -5.544 -3.183 -3.589 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -5.070 -2.658 -1.340 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -4.449 -1.823 -0.408 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.586 -0.045 -1.372 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.849 -0.488 -0.938 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.914 -0.559 -1.837 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.705 -0.204 -3.172 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.444 0.202 -3.616 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.381 0.277 -2.719 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 5.189 -0.961 -1.546 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 5.468 -1.315 -0.189 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 6.923 -1.800 -0.062 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 7.911 -0.735 -0.297 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 9.288 -1.217 0.027 0.00 0.00 +0.097 C ATOM 38 C LIG 1 9.469 0.048 0.807 0.00 0.00 +0.043 C ATOM 39 C LIG 1 10.271 0.083 2.060 0.00 0.00 +0.171 C ATOM 40 O LIG 1 11.043 1.209 1.550 0.00 0.00 -0.378 OA ATOM 41 C LIG 1 10.330 1.143 0.275 0.00 0.00 +0.171 C ATOM 42 C LIG 1 7.981 0.221 0.847 0.00 0.00 +0.097 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 43 ATOM 43 N LIG 1 -4.651 2.057 -0.154 0.00 0.00 -0.299 N ATOM 44 H LIG 1 -4.882 2.357 -1.096 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -5.500 2.376 0.881 0.00 0.00 +0.245 C ATOM 46 O LIG 1 -5.184 2.318 2.064 0.00 0.00 -0.270 OA BRANCH 45 47 ATOM 47 C LIG 1 -6.847 2.856 0.484 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -7.443 3.878 1.233 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -8.703 4.382 0.872 0.00 0.00 +0.056 A ATOM 50 C LIG 1 -9.375 3.804 -0.219 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -8.793 2.763 -0.947 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -7.525 2.295 -0.604 0.00 0.00 +0.013 A BRANCH 49 53 ATOM 53 C LIG 1 -9.335 5.502 1.664 0.00 0.00 +0.417 C ATOM 54 F LIG 1 -10.070 5.048 2.719 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -8.422 6.370 2.185 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -10.184 6.266 0.919 0.00 0.00 -0.166 F ENDBRANCH 49 53 ENDBRANCH 45 47 ENDBRANCH 7 43 BRANCH 1 58 ATOM 57 C LIG 1 0.173 4.058 -0.442 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -0.019 2.941 -1.465 0.00 0.00 +0.112 C ENDBRANCH 1 58 TORSDOF 12