REMARK Name = BDB043650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.292 -1.119 -1.203 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.165 -0.359 -2.118 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -2.143 -0.636 -2.194 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.656 0.352 -3.187 0.00 0.00 +0.230 C ATOM 5 O LIG 1 0.547 0.421 -3.432 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.709 0.933 -4.138 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 N LIG 1 -2.831 1.584 -3.474 0.00 0.00 -0.305 N ATOM 8 H LIG 1 -2.727 2.563 -3.232 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.902 0.875 -2.985 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.935 -0.356 -3.023 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.047 1.727 -2.410 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.868 0.853 -1.586 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.099 -0.070 -1.935 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -5.962 1.000 -0.238 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.523 1.948 0.394 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.607 -0.073 0.267 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.907 -0.157 1.684 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -5.630 -0.173 2.534 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.621 -1.507 1.851 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -7.865 0.961 2.109 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.846 2.348 -3.565 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.903 3.323 -3.099 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -8.254 2.952 -3.085 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.230 3.846 -2.640 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.865 5.117 -2.202 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.524 5.496 -2.209 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.546 4.604 -2.656 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 0.393 -0.119 -0.220 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 -0.603 0.423 0.663 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -1.214 0.922 0.093 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 1.500 -0.739 0.629 0.00 0.00 +0.129 C BRANCH 31 34 ATOM 32 N LIG 1 3.397 -0.233 2.028 0.00 0.00 -0.304 N ATOM 33 H LIG 1 3.455 -1.243 2.087 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 2.550 0.271 1.059 0.00 0.00 +0.216 C ATOM 35 O LIG 1 2.667 1.398 0.594 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 4.613 0.482 2.402 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 5.800 -0.164 1.652 0.00 0.00 +0.234 C ATOM 38 N LIG 1 6.958 0.585 1.658 0.00 0.00 -0.310 N ATOM 39 H LIG 1 6.914 1.549 1.960 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.726 -1.278 1.134 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 8.175 0.128 1.014 0.00 0.00 +0.144 C BRANCH 41 42 ATOM 42 C LIG 1 8.434 0.844 -0.271 0.00 0.00 +0.027 A ATOM 43 C LIG 1 9.527 1.659 -0.502 0.00 0.00 +0.124 A ATOM 44 N LIG 1 9.768 2.247 -1.683 0.00 0.00 -0.218 NA ATOM 45 C LIG 1 8.880 2.025 -2.670 0.00 0.00 +0.128 A ATOM 46 C LIG 1 9.159 2.640 -4.006 0.00 0.00 +0.088 C ATOM 47 N LIG 1 7.793 1.247 -2.559 0.00 0.00 -0.240 NA ATOM 48 C LIG 1 7.596 0.673 -1.358 0.00 0.00 +0.121 A BRANCH 43 49 ATOM 49 N LIG 1 10.488 1.912 0.479 0.00 0.00 -0.343 N ATOM 50 H LIG 1 10.076 2.345 1.296 0.00 0.00 +0.144 HD ATOM 51 H LIG 1 11.178 2.529 0.050 0.00 0.00 +0.144 HD ENDBRANCH 43 49 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 52 ATOM 52 C LIG 1 4.845 0.490 3.934 0.00 0.00 +0.015 C ATOM 53 C LIG 1 3.748 1.313 4.624 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 5.353 -0.944 5.999 0.00 0.00 +0.004 C ATOM 55 C LIG 1 4.944 -0.931 4.531 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 36 52 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 56 ATOM 56 C LIG 1 -1.152 -2.219 -0.532 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 -0.395 -3.417 0.073 0.00 0.00 -0.009 C ATOM 58 C LIG 1 0.459 -4.160 -0.972 0.00 0.00 +0.003 C ATOM 59 C LIG 1 0.726 -5.627 -0.624 0.00 0.00 +0.000 C ATOM 60 C LIG 1 0.702 -5.871 0.877 0.00 0.00 +0.000 C ATOM 61 C LIG 1 -0.658 -5.518 1.480 0.00 0.00 +0.000 C ATOM 62 C LIG 1 -1.380 -4.387 0.741 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 22