REMARK Name = BDB042365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.057 0.241 -0.544 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.364 0.024 0.656 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.890 -0.590 0.648 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.484 -0.992 -0.555 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.796 -0.776 -1.753 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.462 -0.165 -1.748 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.855 -1.617 -0.551 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 3.873 -0.612 -0.319 0.00 0.00 -0.309 N ATOM 9 H LIG 1 3.952 0.113 -1.015 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.339 -0.358 0.959 0.00 0.00 +0.243 C ATOM 11 O LIG 1 4.047 -1.066 1.925 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 5.269 0.861 1.064 0.00 0.00 +0.217 C ATOM 13 O LIG 1 5.109 1.498 2.344 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 6.319 1.525 3.101 0.00 0.00 +0.176 C ATOM 15 C LIG 1 7.452 2.142 2.268 0.00 0.00 +0.112 C ATOM 16 N LIG 1 7.762 1.400 1.026 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 6.710 0.389 0.761 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 7.983 2.272 -0.145 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 9.370 2.984 -0.322 0.00 0.00 +0.085 C ATOM 20 N LIG 1 10.512 2.093 -0.683 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 11.641 2.942 -1.139 0.00 0.00 +0.103 C ATOM 22 C LIG 1 11.857 4.301 -0.398 0.00 0.00 +0.065 C ATOM 23 C LIG 1 11.530 5.500 -1.300 0.00 0.00 +0.025 C ATOM 24 N LIG 1 11.141 4.404 0.879 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 11.236 5.336 1.277 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 9.717 4.036 0.773 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 10.883 1.189 0.432 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 12.059 0.256 0.064 0.00 0.00 +0.234 C ATOM 29 N LIG 1 13.219 0.374 0.826 0.00 0.00 -0.268 N ATOM 30 C LIG 1 14.371 -0.371 0.693 0.00 0.00 +0.057 A ATOM 31 C LIG 1 15.321 0.030 1.542 0.00 0.00 +0.048 A ATOM 32 N LIG 1 16.546 -0.571 1.590 0.00 0.00 -0.324 N ATOM 33 H LIG 1 17.254 -0.268 2.246 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 16.893 -1.621 0.767 0.00 0.00 +0.253 A ATOM 35 C LIG 1 15.843 -2.073 -0.215 0.00 0.00 +0.023 A ATOM 36 O LIG 1 17.991 -2.160 0.850 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 14.890 1.181 2.402 0.00 0.00 +0.023 C ATOM 38 C LIG 1 14.959 0.855 3.897 0.00 0.00 +0.019 C ATOM 39 C LIG 1 15.700 2.444 2.090 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.643 -1.452 -0.217 0.00 0.00 +0.034 A ATOM 41 C LIG 1 13.417 1.338 1.933 0.00 0.00 +0.126 C ATOM 42 O LIG 1 11.944 -0.540 -0.872 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 16.220 -3.204 -1.136 0.00 0.00 +0.081 C BRANCH 43 44 ATOM 44 C LIG 1 15.916 -2.944 -2.593 0.00 0.00 +0.033 A ATOM 45 C LIG 1 14.838 -3.560 -3.234 0.00 0.00 +0.168 A ATOM 46 F LIG 1 14.053 -4.404 -2.545 0.00 0.00 -0.202 F ATOM 47 C LIG 1 14.559 -3.316 -4.576 0.00 0.00 +0.197 A ATOM 48 F LIG 1 13.528 -3.931 -5.170 0.00 0.00 -0.199 F ATOM 49 C LIG 1 15.356 -2.438 -5.298 0.00 0.00 +0.199 A ATOM 50 F LIG 1 15.099 -2.210 -6.595 0.00 0.00 -0.199 F ATOM 51 C LIG 1 16.425 -1.806 -4.679 0.00 0.00 +0.197 A ATOM 52 F LIG 1 17.197 -0.961 -5.373 0.00 0.00 -0.199 F ATOM 53 C LIG 1 16.705 -2.065 -3.339 0.00 0.00 +0.168 A ATOM 54 F LIG 1 17.752 -1.456 -2.761 0.00 0.00 -0.202 F ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 55 ATOM 55 C LIG 1 -2.396 0.929 -0.554 0.00 0.00 +0.139 C BRANCH 55 57 ATOM 56 C LIG 1 -4.650 0.002 -0.163 0.00 0.00 +0.243 C ATOM 57 N LIG 1 -3.365 0.253 0.272 0.00 0.00 -0.309 N ATOM 58 H LIG 1 -3.238 0.248 1.279 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 -5.007 0.155 -1.328 0.00 0.00 -0.273 OA BRANCH 56 62 ATOM 60 N LIG 1 -8.086 -0.506 1.518 0.00 0.00 -0.296 NA ATOM 61 C LIG 1 -7.038 -0.208 0.514 0.00 0.00 +0.125 C ATOM 62 C LIG 1 -5.587 -0.501 0.953 0.00 0.00 +0.217 C ATOM 63 O LIG 1 -5.215 0.127 2.196 0.00 0.00 -0.365 OA ATOM 64 C LIG 1 -6.334 0.586 2.957 0.00 0.00 +0.176 C ATOM 65 C LIG 1 -7.523 -0.379 2.881 0.00 0.00 +0.112 C BRANCH 60 66 ATOM 66 C LIG 1 -9.281 0.351 1.336 0.00 0.00 +0.104 C BRANCH 66 72 ATOM 67 C LIG 1 -11.239 -1.956 -3.295 0.00 0.00 +0.025 C ATOM 68 C LIG 1 -10.117 -1.359 -2.439 0.00 0.00 +0.065 C ATOM 69 N LIG 1 -10.339 0.105 -2.402 0.00 0.00 -0.311 NA ATOM 70 H LIG 1 -9.959 0.525 -3.248 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -9.697 0.676 -1.216 0.00 0.00 +0.101 C ATOM 72 C LIG 1 -10.241 0.079 0.122 0.00 0.00 +0.085 C ATOM 73 N LIG 1 -10.807 -1.288 -0.037 0.00 0.00 -0.287 NA ATOM 74 C LIG 1 -10.060 -2.050 -1.040 0.00 0.00 +0.103 C BRANCH 73 75 ATOM 75 C LIG 1 -11.076 -2.012 1.209 0.00 0.00 +0.181 C BRANCH 75 76 ATOM 76 C LIG 1 -11.901 -3.284 0.967 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -13.165 -3.239 0.400 0.00 0.00 -0.268 N ATOM 78 C LIG 1 -14.009 -2.222 0.011 0.00 0.00 +0.057 A ATOM 79 C LIG 1 -15.081 -2.702 -0.632 0.00 0.00 +0.048 A ATOM 80 N LIG 1 -16.033 -1.885 -1.178 0.00 0.00 -0.324 N ATOM 81 H LIG 1 -16.819 -2.271 -1.686 0.00 0.00 +0.169 HD ATOM 82 C LIG 1 -15.951 -0.513 -1.132 0.00 0.00 +0.253 A ATOM 83 C LIG 1 -14.788 0.047 -0.367 0.00 0.00 +0.023 A ATOM 84 O LIG 1 -16.795 0.201 -1.665 0.00 0.00 -0.268 OA ATOM 85 C LIG 1 -15.095 -4.199 -0.723 0.00 0.00 +0.023 C ATOM 86 C LIG 1 -15.068 -4.680 -2.179 0.00 0.00 +0.019 C ATOM 87 C LIG 1 -16.285 -4.807 0.024 0.00 0.00 +0.019 C ATOM 88 C LIG 1 -13.891 -0.803 0.184 0.00 0.00 +0.034 A ATOM 89 C LIG 1 -13.762 -4.523 -0.008 0.00 0.00 +0.126 C ATOM 90 O LIG 1 -11.395 -4.377 1.266 0.00 0.00 -0.274 OA BRANCH 83 91 ATOM 91 C LIG 1 -14.671 1.545 -0.288 0.00 0.00 +0.081 C BRANCH 91 92 ATOM 92 C LIG 1 -15.762 2.232 0.498 0.00 0.00 +0.033 A ATOM 93 C LIG 1 -16.441 3.332 -0.046 0.00 0.00 +0.168 A ATOM 94 F LIG 1 -16.113 3.780 -1.269 0.00 0.00 -0.202 F ATOM 95 C LIG 1 -17.435 3.996 0.670 0.00 0.00 +0.197 A ATOM 96 F LIG 1 -18.053 5.056 0.139 0.00 0.00 -0.199 F ATOM 97 C LIG 1 -17.764 3.572 1.950 0.00 0.00 +0.199 A ATOM 98 F LIG 1 -18.713 4.216 2.647 0.00 0.00 -0.199 F ATOM 99 C LIG 1 -17.096 2.499 2.515 0.00 0.00 +0.197 A ATOM 100 F LIG 1 -17.392 2.102 3.762 0.00 0.00 -0.199 F ATOM 101 C LIG 1 -16.098 1.843 1.799 0.00 0.00 +0.168 A ATOM 102 F LIG 1 -15.439 0.829 2.382 0.00 0.00 -0.202 F ENDBRANCH 91 92 ENDBRANCH 83 91 ENDBRANCH 75 76 ENDBRANCH 73 75 ENDBRANCH 66 72 ENDBRANCH 60 66 ENDBRANCH 56 62 ENDBRANCH 55 57 ENDBRANCH 1 55 TORSDOF 18